From bc22b597ed316459960d061875597a54cb8f33e2 Mon Sep 17 00:00:00 2001 From: Lars Schaaf <7270605-LarsSchaaf@users.noreply.gitlab.com> Date: Mon, 12 Jul 2021 00:00:34 +0100 Subject: [PATCH 1/4] Creating Module: changing file structure + adding setup.py first draft --- .eggs/README.txt | 6 + .../EGG-INFO/LICENSE | 19 ++ .../EGG-INFO/PKG-INFO | 177 ++++++++++++++ .../EGG-INFO/RECORD | 7 + .../EGG-INFO/WHEEL | 5 + .../EGG-INFO/entry_points.txt | 4 + .../EGG-INFO/requires.txt | 15 ++ .../EGG-INFO/top_level.txt | 1 + .eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py | 222 ++++++++++++++++++ setup.py | 24 ++ testingframework.egg-info/PKG-INFO | 104 ++++++++ testingframework.egg-info/SOURCES.txt | 7 + .../dependency_links.txt | 1 + testingframework.egg-info/requires.txt | 5 + testingframework.egg-info/top_level.txt | 1 + .../3BPA/models/ANI_1200K/model.py | 0 .../ANI_1200K/model1200EF_pre_1_best.pt | Bin .../3BPA/models/ANI_300K/model.py | 0 .../models/ANI_300K/model300EF_pre_2_best.pt | Bin 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...i_hexagonal_diamond-E_vs_V_000-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_000-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_01-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_02-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_03-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_04-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_05-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_06-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_07-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_08-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_09-unrelaxed.xyz | 0 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...Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-02-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-03-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-04-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-05-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-06-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-07-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-08-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-09-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_-10-unrelaxed.xyz | 0 ...Si_simple_hexagonal-E_vs_V_000-relaxed.xyz | 0 ..._simple_hexagonal-E_vs_V_000-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_01-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_01-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_02-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_02-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_03-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_03-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_04-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_04-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_05-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_05-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_06-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_06-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_07-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_07-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_08-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_08-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_09-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_09-unrelaxed.xyz | 0 ..._Si_simple_hexagonal-E_vs_V_10-relaxed.xyz | 0 ...i_simple_hexagonal-E_vs_V_10-unrelaxed.xyz | 0 ...-bulk_Si_simple_hexagonal-bulk-relaxed.xyz | 0 ...SW_LAMMPS-test-bulk_Si_simple_hexagonal.db | Bin .../lattice_bulk_traj.xyz | 0 ...MPS-test-grain_boundary_112_Sigma3_tilt.db | Bin ..._diamond_interstitial_hex-Z_14-relaxed.xyz | 0 ..._interstitial_hex-relaxed_bulk-relaxed.xyz | 0 ...diamond_interstitial_tetr-Z_14-relaxed.xyz | 0 ...interstitial_tetr-relaxed_bulk-relaxed.xyz | 0 ..._Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz | 0 ..._diamond_vacancy-rescaled_bulk-relaxed.xyz | 0 .../Si-model-SW_LAMMPS-test-qha_diamond.db | Bin ...S-test-surface-decohesion-100-unrelaxed.db | Bin .../decoh_traj.xyz | 0 ...S-test-surface-decohesion-110-unrelaxed.db | Bin ...S-test-surface-decohesion-111-unrelaxed.db | Bin ...surface_Si_diamond_100-surface-relaxed.xyz | 0 ...surface_Si_diamond_110-surface-relaxed.xyz | 0 ...surface_Si_diamond_111-surface-relaxed.xyz | 0 .../E_vs_V_traj_-1.extxyz | 0 .../E_vs_V_traj_-10.extxyz | 0 .../E_vs_V_traj_-2.extxyz | 0 .../E_vs_V_traj_-3.extxyz | 0 .../E_vs_V_traj_-4.extxyz | 0 .../E_vs_V_traj_-5.extxyz | 0 .../E_vs_V_traj_-6.extxyz | 0 .../E_vs_V_traj_-7.extxyz | 0 .../E_vs_V_traj_-8.extxyz | 0 .../E_vs_V_traj_-9.extxyz | 0 .../E_vs_V_traj_00.extxyz | 0 .../E_vs_V_traj_01.extxyz | 0 .../E_vs_V_traj_02.extxyz | 0 .../E_vs_V_traj_03.extxyz | 0 .../E_vs_V_traj_04.extxyz | 0 .../E_vs_V_traj_05.extxyz | 0 .../E_vs_V_traj_06.extxyz | 0 .../E_vs_V_traj_07.extxyz | 0 .../E_vs_V_traj_08.extxyz | 0 .../E_vs_V_traj_09.extxyz | 0 .../E_vs_V_traj_10.extxyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-01-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-03-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz | 0 ...est-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz | 0 ...t-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz | 0 ...test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz | 0 ...st-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz | 0 ...1.05-test-bulk_Si_beta-Sn-bulk-relaxed.xyz | 0 .../lattice_bulk_traj.xyz | 0 .../E_vs_V_traj_-1.extxyz | 0 .../E_vs_V_traj_-10.extxyz | 0 .../E_vs_V_traj_-2.extxyz | 0 .../E_vs_V_traj_-3.extxyz | 0 .../E_vs_V_traj_-4.extxyz | 0 .../E_vs_V_traj_-5.extxyz | 0 .../E_vs_V_traj_-6.extxyz | 0 .../E_vs_V_traj_-7.extxyz | 0 .../E_vs_V_traj_-8.extxyz | 0 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...est-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz | 0 ...t-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz | 0 ...est-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz | 0 ...t-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz | 0 ...est-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz | 0 ...t-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz | 0 ...est-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz | 0 ...t-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz | 0 ...est-bulk_Si_diamond-E_vs_V_000-relaxed.xyz | 0 ...t-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz | 0 ...test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz | 0 ...st-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz | 0 ...1.05-test-bulk_Si_diamond-bulk-relaxed.xyz | 0 .../lattice_bulk_traj.xyz | 0 .../E_vs_V_traj_-1.extxyz | 0 .../E_vs_V_traj_-10.extxyz | 0 .../E_vs_V_traj_-2.extxyz | 0 .../E_vs_V_traj_-3.extxyz | 0 .../E_vs_V_traj_-4.extxyz | 0 .../E_vs_V_traj_-5.extxyz | 0 .../E_vs_V_traj_-6.extxyz | 0 .../E_vs_V_traj_-7.extxyz | 0 .../E_vs_V_traj_-8.extxyz | 0 .../E_vs_V_traj_-9.extxyz | 0 .../E_vs_V_traj_00.extxyz | 0 .../E_vs_V_traj_01.extxyz | 0 .../E_vs_V_traj_02.extxyz | 0 .../E_vs_V_traj_03.extxyz | 0 .../E_vs_V_traj_04.extxyz | 0 .../E_vs_V_traj_05.extxyz | 0 .../E_vs_V_traj_06.extxyz | 0 .../E_vs_V_traj_07.extxyz | 0 .../E_vs_V_traj_08.extxyz | 0 .../E_vs_V_traj_09.extxyz | 0 .../E_vs_V_traj_10.extxyz | 0 ...i_hexagonal_diamond-E_vs_V_-01-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-02-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-03-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-04-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-05-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-06-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-07-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-08-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-09-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_-10-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz | 0 ...i_hexagonal_diamond-E_vs_V_000-relaxed.xyz | 0 ...hexagonal_diamond-E_vs_V_000-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_01-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_02-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_03-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_04-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_05-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_06-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_07-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_08-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_09-unrelaxed.xyz | 0 ...Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz | 0 ..._hexagonal_diamond-E_vs_V_10-unrelaxed.xyz | 0 ...bulk_Si_hexagonal_diamond-bulk-relaxed.xyz | 0 .../lattice_bulk_traj.xyz | 0 .../E_vs_V_traj_-1.extxyz | 0 .../E_vs_V_traj_-10.extxyz | 0 .../E_vs_V_traj_-2.extxyz | 0 .../E_vs_V_traj_-3.extxyz | 0 .../E_vs_V_traj_-4.extxyz | 0 .../E_vs_V_traj_-5.extxyz | 0 .../E_vs_V_traj_-6.extxyz | 0 .../E_vs_V_traj_-7.extxyz | 0 .../E_vs_V_traj_-8.extxyz | 0 .../E_vs_V_traj_-9.extxyz | 0 .../E_vs_V_traj_00.extxyz | 0 .../E_vs_V_traj_01.extxyz | 0 .../E_vs_V_traj_02.extxyz | 0 .../E_vs_V_traj_03.extxyz | 0 .../E_vs_V_traj_04.extxyz | 0 .../E_vs_V_traj_05.extxyz | 0 .../E_vs_V_traj_06.extxyz | 0 .../E_vs_V_traj_07.extxyz | 0 .../E_vs_V_traj_08.extxyz | 0 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testingframework/example_models}/Si/run_dir/Si-model-CASTEP_ASE-test-surface-decohesion-111-unrelaxed-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-CASTEP_ASE-test-surface-energy-110-relaxed-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-CASTEP_ASE-test-surface_Si_diamond_100-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-CASTEP_ASE-test-surface_Si_diamond_110-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-CASTEP_ASE-test-surface_Si_diamond_110.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-CASTEP_ASE-test-surface_Si_diamond_111-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-CASTEP_ASE-test-surface_Si_diamond_111.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-RSS-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-RSS.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_bc8-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_bc8-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_bc8.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_bcc-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_bcc-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_bcc.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_beta-Sn-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_beta-Sn-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_beta-Sn.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_diamond-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_diamond-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_diamond.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_fcc-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_fcc-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_fcc.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hcp-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hcp-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hcp.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hcp_sf-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hcp_sf-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hcp_sf.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hexagonal_diamond-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hexagonal_diamond-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_hexagonal_diamond.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_simple_hexagonal-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_simple_hexagonal-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_simple_hexagonal.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_st12-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_st12-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-bulk_Si_st12.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-phonon_bulks-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-phonon_bulks.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_dumb-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_dumb.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_hex-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_hex.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/Si-model-GAP-test-surface-decohesion-110-unrelaxed.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-surface-decohesion-111-unrelaxed-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-surface-decohesion-111-unrelaxed.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-surface-energy-110-relaxed-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-surface-energy-110-relaxed.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_100-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_100-relaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-phonon_bulks-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-phonon_bulks.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz (100%) rename {example_models => 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{example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-110-unrelaxed-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-110-unrelaxed.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-111-unrelaxed-properties.json (100%) rename {example_models => 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{example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-properties.json (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp.txt (100%) rename {example_models => testingframework/example_models}/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp_sf-relaxed.xyz (100%) rename {example_models => 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rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => 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rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => 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{example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz (100%) rename {example_models => 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{example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz (100%) rename {example_models => 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{example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz (100%) rename {example_models => 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{example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/E_vs_V_traj_-1.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/E_vs_V_traj_-10.extxyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz (100%) rename {example_models => 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=> testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz (100%) rename {example_models => 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testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz (100%) rename {example_models => testingframework/example_models}/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz (100%) rename {example_models => 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testingframework/tests}/TiAlV/bulk_TiAlV_hcp/test.py (100%) rename {tests => testingframework/tests}/V/bulk_V_bcc/bulk.xyz (100%) rename {tests => testingframework/tests}/V/bulk_V_bcc/log.lammps (100%) rename {tests => testingframework/tests}/V/bulk_V_bcc/test.py (100%) create mode 100644 version.py diff --git a/.eggs/README.txt b/.eggs/README.txt new file mode 100644 index 000000000..5d0166882 --- /dev/null +++ b/.eggs/README.txt @@ -0,0 +1,6 @@ +This directory contains eggs that were downloaded by setuptools to build, test, and run plug-ins. + +This directory caches those eggs to prevent repeated downloads. + +However, it is safe to delete this directory. + diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/LICENSE b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/LICENSE new file mode 100644 index 000000000..353924be0 --- /dev/null +++ b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/LICENSE @@ -0,0 +1,19 @@ +Copyright Jason R. Coombs + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to +deal in the Software without restriction, including without limitation the +rights to use, copy, modify, merge, publish, distribute, sublicense, and/or +sell copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING +FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS +IN THE SOFTWARE. diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/PKG-INFO b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/PKG-INFO new file mode 100644 index 000000000..63f62e80c --- /dev/null +++ b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/PKG-INFO @@ -0,0 +1,177 @@ +Metadata-Version: 2.1 +Name: pytest-runner +Version: 5.3.1 +Summary: Invoke py.test as distutils command with dependency resolution +Home-page: https://github.com/pytest-dev/pytest-runner/ +Author: Jason R. Coombs +Author-email: jaraco@jaraco.com +License: UNKNOWN +Platform: UNKNOWN +Classifier: Development Status :: 5 - Production/Stable +Classifier: Intended Audience :: Developers +Classifier: License :: OSI Approved :: MIT License +Classifier: Programming Language :: Python :: 3 +Classifier: Programming Language :: Python :: 3 :: Only +Classifier: Framework :: Pytest +Requires-Python: >=3.6 +Provides-Extra: docs +Requires-Dist: sphinx ; extra == 'docs' +Requires-Dist: jaraco.packaging (>=8.2) ; extra == 'docs' +Requires-Dist: rst.linker (>=1.9) ; extra == 'docs' +Provides-Extra: testing +Requires-Dist: pytest (>=4.6) ; extra == 'testing' +Requires-Dist: pytest-checkdocs (>=2.4) ; extra == 'testing' +Requires-Dist: pytest-flake8 ; extra == 'testing' +Requires-Dist: pytest-cov ; extra == 'testing' +Requires-Dist: pytest-enabler (>=1.0.1) ; extra == 'testing' +Requires-Dist: pytest-virtualenv ; extra == 'testing' +Requires-Dist: pytest-black (>=0.3.7) ; (platform_python_implementation != "PyPy" and python_version < "3.10") and extra == 'testing' +Requires-Dist: pytest-mypy ; (platform_python_implementation != "PyPy" and python_version < "3.10") and extra == 'testing' + +.. image:: https://img.shields.io/pypi/v/pytest-runner.svg + :target: `PyPI link`_ + +.. image:: https://img.shields.io/pypi/pyversions/pytest-runner.svg + :target: `PyPI link`_ + +.. _PyPI link: https://pypi.org/project/pytest-runner + +.. image:: https://github.com/pytest-dev/pytest-runner/workflows/tests/badge.svg + :target: https://github.com/pytest-dev/pytest-runner/actions?query=workflow%3A%22tests%22 + :alt: tests + +.. image:: https://img.shields.io/badge/code%20style-black-000000.svg + :target: https://github.com/psf/black + :alt: Code style: Black + +.. .. image:: https://readthedocs.org/projects/skeleton/badge/?version=latest +.. :target: https://skeleton.readthedocs.io/en/latest/?badge=latest + +.. image:: https://img.shields.io/badge/skeleton-2021-informational + :target: https://blog.jaraco.com/skeleton + +.. image:: https://tidelift.com/badges/package/pypi/pytest-runner + :target: https://tidelift.com/subscription/pkg/pypi-pytest-runner?utm_source=pypi-pytest-runner&utm_medium=readme + +Setup scripts can use pytest-runner to add setup.py test support for pytest +runner. + +Deprecation Notice +================== + +pytest-runner depends on deprecated features of setuptools and relies on features that break security +mechanisms in pip. For example 'setup_requires' and 'tests_require' bypass ``pip --require-hashes``. +See also `pypa/setuptools#1684 `_. + +It is recommended that you: + +- Remove ``'pytest-runner'`` from your ``setup_requires``, preferably removing the ``setup_requires`` option. +- Remove ``'pytest'`` and any other testing requirements from ``tests_require``, preferably removing the ``tests_requires`` option. +- Select a tool to bootstrap and then run tests such as tox. + +Usage +===== + +- Add 'pytest-runner' to your 'setup_requires'. Pin to '>=2.0,<3dev' (or + similar) to avoid pulling in incompatible versions. +- Include 'pytest' and any other testing requirements to 'tests_require'. +- Invoke tests with ``setup.py pytest``. +- Pass ``--index-url`` to have test requirements downloaded from an alternate + index URL (unnecessary if specified for easy_install in setup.cfg). +- Pass additional py.test command-line options using ``--addopts``. +- Set permanent options for the ``python setup.py pytest`` command (like ``index-url``) + in the ``[pytest]`` section of ``setup.cfg``. +- Set permanent options for the ``py.test`` run (like ``addopts`` or ``pep8ignore``) in the ``[pytest]`` + section of ``pytest.ini`` or ``tox.ini`` or put them in the ``[tool:pytest]`` + section of ``setup.cfg``. See `pytest issue 567 + `_. +- Optionally, set ``test=pytest`` in the ``[aliases]`` section of ``setup.cfg`` + to cause ``python setup.py test`` to invoke pytest. + +Example +======= + +The most simple usage looks like this in setup.py:: + + setup( + setup_requires=[ + 'pytest-runner', + ], + tests_require=[ + 'pytest', + ], + ) + +Additional dependencies require to run the tests (e.g. mock or pytest +plugins) may be added to tests_require and will be downloaded and +required by the session before invoking pytest. + +Follow `this search on github +`_ +for examples of real-world usage. + +Standalone Example +================== + +This technique is deprecated - if you have standalone scripts +you wish to invoke with dependencies, `use pip-run +`_. + +Although ``pytest-runner`` is typically used to add pytest test +runner support to maintained packages, ``pytest-runner`` may +also be used to create standalone tests. Consider `this example +failure `_, +reported in `jsonpickle #117 +`_ +or `this MongoDB test +`_ +demonstrating a technique that works even when dependencies +are required in the test. + +Either example file may be cloned or downloaded and simply run on +any system with Python and Setuptools. It will download the +specified dependencies and run the tests. Afterward, the the +cloned directory can be removed and with it all trace of +invoking the test. No other dependencies are needed and no +system configuration is altered. + +Then, anyone trying to replicate the failure can do so easily +and with all the power of pytest (rewritten assertions, +rich comparisons, interactive debugging, extensibility through +plugins, etc). + +As a result, the communication barrier for describing and +replicating failures is made almost trivially low. + +Considerations +============== + +Conditional Requirement +----------------------- + +Because it uses Setuptools setup_requires, pytest-runner will install itself +on every invocation of setup.py. In some cases, this causes delays for +invocations of setup.py that will never invoke pytest-runner. To help avoid +this contingency, consider requiring pytest-runner only when pytest +is invoked:: + + needs_pytest = {'pytest', 'test', 'ptr'}.intersection(sys.argv) + pytest_runner = ['pytest-runner'] if needs_pytest else [] + + # ... + + setup( + #... + setup_requires=[ + #... (other setup requirements) + ] + pytest_runner, + ) + +Security Contact +================ + +To report a security vulnerability, please use the +`Tidelift security contact `_. +Tidelift will coordinate the fix and disclosure. + + diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/RECORD b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/RECORD new file mode 100644 index 000000000..0bc8a63df --- /dev/null +++ b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/RECORD @@ -0,0 +1,7 @@ +ptr.py,sha256=CYuzQ5QA6tYMxTWSdI_57mNJy1Oxv57P-C1SKxPG3Tk,6865 +pytest_runner-5.3.1.dist-info/LICENSE,sha256=2z8CRrH5J48VhFuZ_sR4uLUG63ZIeZNyL4xuJUKF-vg,1050 +pytest_runner-5.3.1.dist-info/METADATA,sha256=yRMz6PsJ2DI6mQFkizt5YbRFlFPPr7rWE5FjO735naw,6912 +pytest_runner-5.3.1.dist-info/WHEEL,sha256=OqRkF0eY5GHssMorFjlbTIq072vpHpF60fIQA6lS9xA,92 +pytest_runner-5.3.1.dist-info/entry_points.txt,sha256=JLlBw8SyLCUnYguY0hs5dVnA9dMbhuEVPnDjojJbXHw,59 +pytest_runner-5.3.1.dist-info/top_level.txt,sha256=DPzHbWlKG8yq8EOD5UgEvVNDWeJRPyimrwfShwV6Iuw,4 +pytest_runner-5.3.1.dist-info/RECORD,, diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/WHEEL b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/WHEEL new file mode 100644 index 000000000..385faab05 --- /dev/null +++ b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/WHEEL @@ -0,0 +1,5 @@ +Wheel-Version: 1.0 +Generator: bdist_wheel (0.36.2) +Root-Is-Purelib: true +Tag: py3-none-any + diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/entry_points.txt b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/entry_points.txt new file mode 100644 index 000000000..8e63e0e28 --- /dev/null +++ b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/entry_points.txt @@ -0,0 +1,4 @@ +[distutils.commands] +ptr = ptr:PyTest +pytest = ptr:PyTest + diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/requires.txt b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/requires.txt new file mode 100644 index 000000000..7b364f615 --- /dev/null +++ b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/requires.txt @@ -0,0 +1,15 @@ + +[docs] +jaraco.packaging>=8.2 +rst.linker>=1.9 +sphinx + +[testing] +pytest-black>=0.3.7 +pytest-checkdocs>=2.4 +pytest-cov +pytest-enabler>=1.0.1 +pytest-flake8 +pytest-mypy +pytest-virtualenv +pytest>=4.6 diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/top_level.txt b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/top_level.txt new file mode 100644 index 000000000..e9148ae38 --- /dev/null +++ b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/top_level.txt @@ -0,0 +1 @@ +ptr diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py b/.eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py new file mode 100644 index 000000000..cf45e68ab --- /dev/null +++ b/.eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py @@ -0,0 +1,222 @@ +""" +Implementation +""" + +import os as _os +import shlex as _shlex +import contextlib as _contextlib +import sys as _sys +import operator as _operator +import itertools as _itertools +import warnings as _warnings + +try: + # ensure that map has the same meaning on Python 2 + from future_builtins import map +except ImportError: + pass + +import pkg_resources +import setuptools.command.test as orig +from setuptools import Distribution + + +@_contextlib.contextmanager +def _save_argv(repl=None): + saved = _sys.argv[:] + if repl is not None: + _sys.argv[:] = repl + try: + yield saved + finally: + _sys.argv[:] = saved + + +class CustomizedDist(Distribution): + + allow_hosts = None + index_url = None + + def fetch_build_egg(self, req): + """Specialized version of Distribution.fetch_build_egg + that respects respects allow_hosts and index_url.""" + from setuptools.command.easy_install import easy_install + + dist = Distribution({'script_args': ['easy_install']}) + dist.parse_config_files() + opts = dist.get_option_dict('easy_install') + keep = ( + 'find_links', + 'site_dirs', + 'index_url', + 'optimize', + 'site_dirs', + 'allow_hosts', + ) + for key in list(opts): + if key not in keep: + del opts[key] # don't use any other settings + if self.dependency_links: + links = self.dependency_links[:] + if 'find_links' in opts: + links = opts['find_links'][1].split() + links + opts['find_links'] = ('setup', links) + if self.allow_hosts: + opts['allow_hosts'] = ('test', self.allow_hosts) + if self.index_url: + opts['index_url'] = ('test', self.index_url) + install_dir_func = getattr(self, 'get_egg_cache_dir', _os.getcwd) + install_dir = install_dir_func() + cmd = easy_install( + dist, + args=["x"], + install_dir=install_dir, + exclude_scripts=True, + always_copy=False, + build_directory=None, + editable=False, + upgrade=False, + multi_version=True, + no_report=True, + user=False, + ) + cmd.ensure_finalized() + return cmd.easy_install(req) + + +class PyTest(orig.test): + """ + >>> import setuptools + >>> dist = setuptools.Distribution() + >>> cmd = PyTest(dist) + """ + + user_options = [ + ('extras', None, "Install (all) setuptools extras when running tests"), + ( + 'index-url=', + None, + "Specify an index url from which to retrieve " "dependencies", + ), + ( + 'allow-hosts=', + None, + "Whitelist of comma-separated hosts to allow " + "when retrieving dependencies", + ), + ( + 'addopts=', + None, + "Additional options to be passed verbatim to the " "pytest runner", + ), + ] + + def initialize_options(self): + self.extras = False + self.index_url = None + self.allow_hosts = None + self.addopts = [] + self.ensure_setuptools_version() + + @staticmethod + def ensure_setuptools_version(): + """ + Due to the fact that pytest-runner is often required (via + setup-requires directive) by toolchains that never invoke + it (i.e. they're only installing the package, not testing it), + instead of declaring the dependency in the package + metadata, assert the requirement at run time. + """ + pkg_resources.require('setuptools>=27.3') + + def finalize_options(self): + if self.addopts: + self.addopts = _shlex.split(self.addopts) + + @staticmethod + def marker_passes(marker): + """ + Given an environment marker, return True if the marker is valid + and matches this environment. + """ + return ( + not marker + or not pkg_resources.invalid_marker(marker) + and pkg_resources.evaluate_marker(marker) + ) + + def install_dists(self, dist): + """ + Extend install_dists to include extras support + """ + return _itertools.chain( + orig.test.install_dists(dist), self.install_extra_dists(dist) + ) + + def install_extra_dists(self, dist): + """ + Install extras that are indicated by markers or + install all extras if '--extras' is indicated. + """ + extras_require = dist.extras_require or {} + + spec_extras = ( + (spec.partition(':'), reqs) for spec, reqs in extras_require.items() + ) + matching_extras = ( + reqs + for (name, sep, marker), reqs in spec_extras + # include unnamed extras or all if self.extras indicated + if (not name or self.extras) + # never include extras that fail to pass marker eval + and self.marker_passes(marker) + ) + results = list(map(dist.fetch_build_eggs, matching_extras)) + return _itertools.chain.from_iterable(results) + + @staticmethod + def _warn_old_setuptools(): + msg = ( + "pytest-runner will stop working on this version of setuptools; " + "please upgrade to setuptools 30.4 or later or pin to " + "pytest-runner < 5." + ) + ver_str = pkg_resources.get_distribution('setuptools').version + ver = pkg_resources.parse_version(ver_str) + if ver < pkg_resources.parse_version('30.4'): + _warnings.warn(msg) + + def run(self): + """ + Override run to ensure requirements are available in this session (but + don't install them anywhere). + """ + self._warn_old_setuptools() + dist = CustomizedDist() + for attr in 'allow_hosts index_url'.split(): + setattr(dist, attr, getattr(self, attr)) + for attr in ( + 'dependency_links install_requires ' 'tests_require extras_require ' + ).split(): + setattr(dist, attr, getattr(self.distribution, attr)) + installed_dists = self.install_dists(dist) + if self.dry_run: + self.announce('skipping tests (dry run)') + return + paths = map(_operator.attrgetter('location'), installed_dists) + with self.paths_on_pythonpath(paths): + with self.project_on_sys_path(): + return self.run_tests() + + @property + def _argv(self): + return ['pytest'] + self.addopts + + def run_tests(self): + """ + Invoke pytest, replacing argv. Return result code. + """ + with _save_argv(_sys.argv[:1] + self.addopts): + result_code = __import__('pytest').main() + if result_code: + raise SystemExit(result_code) diff --git a/setup.py b/setup.py new file mode 100644 index 000000000..0025b9ae0 --- /dev/null +++ b/setup.py @@ -0,0 +1,24 @@ +from setuptools import setup, find_packages + +PACKAGENAME = "testingframework" +DESCRIPTION = "Module for testing various interatomic potentials" +AUTHOR = "Libatoms" +AUTHOR_EMAIL = "" + +version = {} +with open("version.py") as fp: + exec(fp.read(), version) + +setup( + name=PACKAGENAME, + packages=find_packages(), + version=version["__version__"], + description=DESCRIPTION, + long_description=open("README.md").read(), + install_requires=["scipy", "numpy", "matplotlib", "pandas>=0.21.0", "scipy",], + setup_requires=["pytest-runner",], + tests_require=["pytest",], + author=AUTHOR, + author_email=AUTHOR_EMAIL, + package_data={"": ["data/*", "calib/data/*"],}, +) diff --git a/testingframework.egg-info/PKG-INFO b/testingframework.egg-info/PKG-INFO new file mode 100644 index 000000000..429fe5c76 --- /dev/null +++ b/testingframework.egg-info/PKG-INFO @@ -0,0 +1,104 @@ +Metadata-Version: 1.0 +Name: testingframework +Version: 0.1.dev0 +Summary: Module for testing various interatomic potentials +Home-page: UNKNOWN +Author: Libatoms +Author-email: UNKNOWN +License: UNKNOWN +Description: Testing Framework for atomistic models + ====================================== + + Live demo: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/libAtoms/testing-framework/public?filepath=examples%2Fdemo.ipynb) + + The purpose of this repository is to aid the testing of a large number + of interatomic potentials for a variety of systems (materials or + molecules). It uses the [Atomic Simulation Environment (ASE)](https://gitlab.com/ase/ase) to glue + things together. Although the relevant tests might differ between + different systems, there are a lot of commonalities, e.g. calculating + response of various crystal phases to deformation, or the evaluation + of a series of test configurations. Coding up the tests in a + model-agnostic way ensures that exactly the same tests are being + performed for different models. + + + Structure of the framework + -------------------------- + + The following subdirectories comprise the testing framework: + + - `share` : routines that are frequently used in many different + tests, e.g. relaxation of geometry, calculation of E-V curves, + energy and force evaluations for a series of configurations + - `scripts` : top level scripts that are used to initiate tests + - `tests` : this is where the actual test routines are specified, + different systems (e.g. materials) each having their own + subdirectory + + Any interatomic potential that can be instantiated as an ASE + calculator can be tested. The potential models (each in its own + directory) are kept in a directory structure separate from the + testing-framework structure above. Examples are given under the + `example_run_dir` directory. Here the first level subdirectories specify + the test-system, and under each are `models` and `run_dir` subdirectories, + the former contains the different potentials, the latter is where + the tests are actually run and the test results appear. The test-system + is indicated to the test scripts using the `-s` option. The `models` directory + can be kept elsewhere and its location specified via an option. The test-system + label is used to generate unique file names and directories when the + tests are run. + + Running tests + ------------- + + The following is an example of how tests are run. Here the test-system + is called `CSiGe`, the model is `Tersoff` and the test is `bulk_Si_diamond`. + + + ``` + cd testing-framework/example_run_dir/CSiGe/run_dir + ../../../scripts/run-model-test.py -s CSiGe Tersoff bulk_Si_diamond + ``` + + This will produce three things: + + - The result of the test, in + `CSiGe-model-Tersoff-test-bulk_Si_diamond-properties.json` + - The log of the standard output during the test in + `CSiGe-model-Tersoff-test-bulk_Si_diamond.txt` + - A directory called `run_CSiGe-model-Tersoff-test-bulk_Si_diamond` in + which the intermediate files generated during the test are kept, to + aid debugging + + Running the same test again will first check to see if the `.json` + file exists, and if it does, the corresponding test is skipped. Some tests + are conditional on others (such as bulk tests) having been run already, if they exit with such + an error, just rerun them again once the prerequisite tests have run. + + The `run-all.py` script will find all tests and all models under a + given system and run all those without `.json` files present in the + `run_dir`. + + + Specification of a model + ------------------------ + + An interatomic potential model is specified by a `model.py` file, + which has to instantiate an ASE Calculator with the variable `calculator` + and give a label to it in the variable `name`. + + Specification of a test + ----------------------- + + Every test has to be called `test.py` and has to create a dictionary in a variable `properties`, and can be as simple as one line, e.g. + ``` + properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') + ``` + + This one above is using the `do_lattice` function from the `share` + directory. This routine loads up a file called `bulk.xyz` from the same test directory + (this is why the full path name of the `test.py` script has to be + passed as the first argument), and calculates the Energy-Volume curve + of that structure, and also computes the elastic constants. + +Platform: UNKNOWN diff --git a/testingframework.egg-info/SOURCES.txt b/testingframework.egg-info/SOURCES.txt new file mode 100644 index 000000000..f500ae854 --- /dev/null +++ b/testingframework.egg-info/SOURCES.txt @@ -0,0 +1,7 @@ +README.md +setup.py +testingframework.egg-info/PKG-INFO +testingframework.egg-info/SOURCES.txt +testingframework.egg-info/dependency_links.txt +testingframework.egg-info/requires.txt +testingframework.egg-info/top_level.txt \ No newline at end of file diff --git a/testingframework.egg-info/dependency_links.txt b/testingframework.egg-info/dependency_links.txt new file mode 100644 index 000000000..8b1378917 --- /dev/null +++ b/testingframework.egg-info/dependency_links.txt @@ -0,0 +1 @@ + diff --git a/testingframework.egg-info/requires.txt b/testingframework.egg-info/requires.txt new file mode 100644 index 000000000..6c8ad8dbd --- /dev/null +++ b/testingframework.egg-info/requires.txt @@ -0,0 +1,5 @@ +scipy +numpy +matplotlib +pandas>=0.21.0 +scipy diff --git a/testingframework.egg-info/top_level.txt b/testingframework.egg-info/top_level.txt new file mode 100644 index 000000000..8b1378917 --- /dev/null +++ b/testingframework.egg-info/top_level.txt @@ -0,0 +1 @@ + diff --git a/example_models/3BPA/models/ANI_1200K/model.py b/testingframework/example_models/3BPA/models/ANI_1200K/model.py similarity index 100% rename from example_models/3BPA/models/ANI_1200K/model.py rename to testingframework/example_models/3BPA/models/ANI_1200K/model.py diff --git a/example_models/3BPA/models/ANI_1200K/model1200EF_pre_1_best.pt b/testingframework/example_models/3BPA/models/ANI_1200K/model1200EF_pre_1_best.pt similarity index 100% rename from example_models/3BPA/models/ANI_1200K/model1200EF_pre_1_best.pt rename to testingframework/example_models/3BPA/models/ANI_1200K/model1200EF_pre_1_best.pt diff --git a/example_models/3BPA/models/ANI_300K/model.py b/testingframework/example_models/3BPA/models/ANI_300K/model.py similarity index 100% rename from example_models/3BPA/models/ANI_300K/model.py rename to testingframework/example_models/3BPA/models/ANI_300K/model.py diff --git a/example_models/3BPA/models/ANI_300K/model300EF_pre_2_best.pt b/testingframework/example_models/3BPA/models/ANI_300K/model300EF_pre_2_best.pt similarity index 100% rename from example_models/3BPA/models/ANI_300K/model300EF_pre_2_best.pt rename to testingframework/example_models/3BPA/models/ANI_300K/model300EF_pre_2_best.pt diff --git a/example_models/3BPA/models/ANI_600K/model.py b/testingframework/example_models/3BPA/models/ANI_600K/model.py similarity index 100% rename from example_models/3BPA/models/ANI_600K/model.py rename to testingframework/example_models/3BPA/models/ANI_600K/model.py diff --git a/example_models/3BPA/models/ANI_600K/model600EF_pre_1_best.pt b/testingframework/example_models/3BPA/models/ANI_600K/model600EF_pre_1_best.pt similarity index 100% rename from example_models/3BPA/models/ANI_600K/model600EF_pre_1_best.pt rename to testingframework/example_models/3BPA/models/ANI_600K/model600EF_pre_1_best.pt diff --git a/example_models/3BPA/models/ANI_common/ANN-C.nnf b/testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-C.nnf rename to testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf diff --git a/example_models/3BPA/models/ANI_common/ANN-C.nnf-l1.bparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l1.bparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-C.nnf-l1.bparam rename to testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l1.bparam diff --git a/example_models/3BPA/models/ANI_common/ANN-C.nnf-l1.wparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l1.wparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-C.nnf-l1.wparam rename to testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l1.wparam diff --git a/example_models/3BPA/models/ANI_common/ANN-C.nnf-l2.bparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l2.bparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-C.nnf-l2.bparam rename to testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l2.bparam diff --git a/example_models/3BPA/models/ANI_common/ANN-C.nnf-l2.wparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l2.wparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-C.nnf-l2.wparam rename to testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l2.wparam diff --git a/example_models/3BPA/models/ANI_common/ANN-C.nnf-l3.bparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l3.bparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-C.nnf-l3.bparam rename to testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l3.bparam diff --git a/example_models/3BPA/models/ANI_common/ANN-C.nnf-l3.wparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l3.wparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-C.nnf-l3.wparam rename to testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l3.wparam diff --git a/example_models/3BPA/models/ANI_common/ANN-C.nnf-l4.bparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-C.nnf-l4.bparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-C.nnf-l4.bparam rename to 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testingframework/example_models/3BPA/models/ANI_common/ANN-H.nnf-l1.bparam diff --git a/example_models/3BPA/models/ANI_common/ANN-H.nnf-l1.wparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-H.nnf-l1.wparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-H.nnf-l1.wparam rename to testingframework/example_models/3BPA/models/ANI_common/ANN-H.nnf-l1.wparam diff --git a/example_models/3BPA/models/ANI_common/ANN-H.nnf-l2.bparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-H.nnf-l2.bparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-H.nnf-l2.bparam rename to testingframework/example_models/3BPA/models/ANI_common/ANN-H.nnf-l2.bparam diff --git a/example_models/3BPA/models/ANI_common/ANN-H.nnf-l2.wparam b/testingframework/example_models/3BPA/models/ANI_common/ANN-H.nnf-l2.wparam similarity index 100% rename from example_models/3BPA/models/ANI_common/ANN-H.nnf-l2.wparam rename to 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to testingframework/example_models/3BPA/models/ANI_common/sae_linfit.dat diff --git a/example_models/3BPA/models/ANI_orig/model.py b/testingframework/example_models/3BPA/models/ANI_orig/model.py similarity index 100% rename from example_models/3BPA/models/ANI_orig/model.py rename to testingframework/example_models/3BPA/models/ANI_orig/model.py diff --git a/example_models/CH4/models/ANI/ANN-C.nnf b/testingframework/example_models/CH4/models/ANI/ANN-C.nnf similarity index 100% rename from example_models/CH4/models/ANI/ANN-C.nnf rename to testingframework/example_models/CH4/models/ANI/ANN-C.nnf diff --git a/example_models/CH4/models/ANI/ANN-C.nnf-l1.bparam b/testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l1.bparam similarity index 100% rename from example_models/CH4/models/ANI/ANN-C.nnf-l1.bparam rename to testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l1.bparam diff --git a/example_models/CH4/models/ANI/ANN-C.nnf-l1.wparam b/testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l1.wparam similarity index 100% rename from example_models/CH4/models/ANI/ANN-C.nnf-l1.wparam rename to testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l1.wparam diff --git a/example_models/CH4/models/ANI/ANN-C.nnf-l2.bparam b/testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l2.bparam similarity index 100% rename from example_models/CH4/models/ANI/ANN-C.nnf-l2.bparam rename to testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l2.bparam diff --git a/example_models/CH4/models/ANI/ANN-C.nnf-l2.wparam b/testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l2.wparam similarity index 100% rename from example_models/CH4/models/ANI/ANN-C.nnf-l2.wparam rename to testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l2.wparam diff --git a/example_models/CH4/models/ANI/ANN-C.nnf-l3.bparam b/testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l3.bparam similarity index 100% rename from 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testingframework/example_models/CH4/models/ANI/ANN-C.nnf-l4.wparam diff --git a/example_models/CH4/models/ANI/ANN-H.nnf b/testingframework/example_models/CH4/models/ANI/ANN-H.nnf similarity index 100% rename from example_models/CH4/models/ANI/ANN-H.nnf rename to testingframework/example_models/CH4/models/ANI/ANN-H.nnf diff --git a/example_models/CH4/models/ANI/ANN-H.nnf-l1.bparam b/testingframework/example_models/CH4/models/ANI/ANN-H.nnf-l1.bparam similarity index 100% rename from example_models/CH4/models/ANI/ANN-H.nnf-l1.bparam rename to testingframework/example_models/CH4/models/ANI/ANN-H.nnf-l1.bparam diff --git a/example_models/CH4/models/ANI/ANN-H.nnf-l1.wparam b/testingframework/example_models/CH4/models/ANI/ANN-H.nnf-l1.wparam similarity index 100% rename from example_models/CH4/models/ANI/ANN-H.nnf-l1.wparam rename to testingframework/example_models/CH4/models/ANI/ANN-H.nnf-l1.wparam diff --git a/example_models/CH4/models/ANI/ANN-H.nnf-l2.bparam 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a/example_models/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2-properties.json b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2-properties.json diff --git a/example_models/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2.txt b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2.txt rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-gap_6_rss_like_open_ended_minima_rerelax_sd2.txt diff --git a/example_models/Si/run_dir/Si-model-GAP-test-phonon_bulks-properties.json b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-phonon_bulks-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-GAP-test-phonon_bulks-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-phonon_bulks-properties.json diff --git a/example_models/Si/run_dir/Si-model-GAP-test-phonon_bulks.txt b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-phonon_bulks.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-GAP-test-phonon_bulks.txt rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-phonon_bulks.txt diff --git a/example_models/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_dumb-properties.json b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-point_defect_Si_diamond_interstitial_dumb-properties.json similarity index 100% rename from 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rename from example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110-properties.json diff --git a/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110.txt b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110.txt rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_110.txt diff --git a/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111-properties.json b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111-properties.json diff --git a/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-GAP-test-surface_Si_diamond_111.txt 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz similarity index 100% rename from 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diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-qha_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed.txt rename to 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_110.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_111-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_111-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_111-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface_Si_diamond_111-properties.json diff --git 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bc8.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bc8.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bc8.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bc8.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-relaxed.xyz 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp.txt 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from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-properties.json similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz rename to 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz similarity index 100% rename from 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--git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-qha_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-qha_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-qha_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-qha_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-qha_diamond.txt 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--git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-phonon_bulks-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-phonon_bulks-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-phonon_bulks-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-phonon_bulks-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-phonon_bulks.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-phonon_bulks.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-phonon_bulks.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-phonon_bulks.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb.txt rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_hex-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_hex-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_hex-properties.json rename to 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr-properties.json similarity index 100% rename from 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_tetr.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_vacancy.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_vacancy.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_vacancy.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-qha_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-qha_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-qha_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-qha_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-qha_diamond.txt 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-relaxed.xyz rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_tetr.txt 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similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_vacancy.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-qha_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-qha_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-qha_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-qha_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-qha_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-qha_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-qha_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-qha_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-decohesion-100-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-decohesion-100-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-decohesion-100-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-decohesion-100-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-decohesion-100-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-decohesion-100-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-decohesion-100-unrelaxed.txt rename to 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diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-qha_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-qha_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-qha_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-qha_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-qha_diamond.txt 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-properties.json 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-relaxed.xyz 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-properties.json rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex.txt rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-qha_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-qha_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-qha_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-qha_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-qha_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-qha_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-qha_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-qha_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-110-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-110-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-110-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-110-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-110-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-110-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-110-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-110-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-111-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-111-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-111-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-111-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-111-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-111-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-111-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-111-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111.txt rename to 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example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-properties.json similarity index 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-relaxed.xyz 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb.txt rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-properties.json rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz rename to 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz rename to 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-110-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-110-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-110-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-110-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-110-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-110-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-110-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-111-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-111-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-111-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-111-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-111-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-111-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-111-unrelaxed.txt rename to 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-properties.json diff --git 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-relaxed.xyz diff --git 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz similarity index 100% rename from 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from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-phonon_bulks-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-phonon_bulks-properties.json similarity index 100% rename from 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a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz rename to 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example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_vacancy.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-qha_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-qha_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-qha_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-qha_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-qha_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-qha_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-qha_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-qha_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-100-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-100-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-100-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-100-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-100-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-100-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-100-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-100-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-110-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-110-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-110-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-110-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-110-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-110-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-110-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-110-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-111-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-111-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-111-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-111-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-111-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-111-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-111-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface-decohesion-111-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_100.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_110.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_111-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_111-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_111-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_111-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_111-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_111-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_18_07_rid_1.1-test-surface_Si_diamond_111-relaxed.xyz rename to 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testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn.txt rename to 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testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-properties.json rename to 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testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-phonon_bulks-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-phonon_bulks-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-phonon_bulks-properties.json rename to 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testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-unrelaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled-bulk.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_vacancy.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-qha_diamond-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-qha_diamond-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-qha_diamond-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-qha_diamond-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-qha_diamond.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-qha_diamond.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-qha_diamond.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-qha_diamond.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-100-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-100-unrelaxed-properties.json similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-110-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-110-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-110-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-110-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-110-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-110-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-110-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-111-unrelaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-111-unrelaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-111-unrelaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-111-unrelaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-111-unrelaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-111-unrelaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-111-unrelaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-decohesion-111-unrelaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-relaxed.xyz b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-relaxed.xyz rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-relaxed.xyz diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100.txt rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100.txt diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110-properties.json rename to 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diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json rename to testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-properties.json diff --git a/example_models/Si/run_dir/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex.txt b/testingframework/example_models/Si/run_dir/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex.txt similarity index 100% rename from example_models/Si/run_dir/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex.txt rename to 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example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz rename to 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a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond/Si-model-ACE_B8_N4_18_lap_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz diff --git 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rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz rename to 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similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to 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a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_beta-Sn/Si-model-GAP-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz rename 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a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_diamond/Si-model-GAP-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/E_vs_V_traj_08.extxyz 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b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-07-relaxed.xyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/Si-model-GAP-test-bulk_Si_hcp_sf-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hcp_sf/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-1.extxyz diff --git 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from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git 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example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git 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a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-GAP-test-bulk_Si_hexagonal_diamond/Si-model-GAP-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn/Si-model-SW_LAMMPS-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond.db b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond.db similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_diamond/Si-model-SW_LAMMPS-test-bulk_Si_diamond.db rename to 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond.db b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond.db similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond.db rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond.db diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz diff --git 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal/Si-model-SW_LAMMPS-test-bulk_Si_simple_hexagonal.db 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-grain_boundary_112_Sigma3_tilt/Si-model-SW_LAMMPS-test-grain_boundary_112_Sigma3_tilt.db b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-grain_boundary_112_Sigma3_tilt/Si-model-SW_LAMMPS-test-grain_boundary_112_Sigma3_tilt.db similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-grain_boundary_112_Sigma3_tilt/Si-model-SW_LAMMPS-test-grain_boundary_112_Sigma3_tilt.db rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-grain_boundary_112_Sigma3_tilt/Si-model-SW_LAMMPS-test-grain_boundary_112_Sigma3_tilt.db diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy/Si-model-SW_LAMMPS-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed/Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed.db b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed/Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed.db similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed/Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed.db rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed/Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed.db diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-111-unrelaxed/Si-model-SW_LAMMPS-test-surface-decohesion-111-unrelaxed.db b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-111-unrelaxed/Si-model-SW_LAMMPS-test-surface-decohesion-111-unrelaxed.db similarity index 100% rename from example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-111-unrelaxed/Si-model-SW_LAMMPS-test-surface-decohesion-111-unrelaxed.db rename to testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface-decohesion-111-unrelaxed/Si-model-SW_LAMMPS-test-surface-decohesion-111-unrelaxed.db diff --git a/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface_Si_diamond_100/Si-model-SW_LAMMPS-test-surface_Si_diamond_100-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-SW_LAMMPS-test-surface_Si_diamond_100/Si-model-SW_LAMMPS-test-surface_Si_diamond_100-surface-relaxed.xyz similarity 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-5.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-6.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-6.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-6.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-7.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-7.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-7.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-7.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-8.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-8.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-8.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-8.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-9.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-9.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-9.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-9.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.05-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.05-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz similarity index 100% rename from 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diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/E_vs_V_traj_01.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_000-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_bcc-E_vs_V_10-relaxed.xyz 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz 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diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/E_vs_V_traj_01.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_fcc-E_vs_V_05-relaxed.xyz 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diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/E_vs_V_traj_01.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hcp-E_vs_V_-03-unrelaxed.xyz 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example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_08-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_beta-Sn-bulk-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_diamond-bulk-relaxed.xyz 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-06-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_000-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_05-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12-E_vs_V_10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-bulk_Si_st12/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_2-test-surface_Si_diamond_110-surface-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz 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rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz rename to 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rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_3-test-surface_Si_diamond_100-surface-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_100-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_100-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_100-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_100-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_110-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_111-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_111-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_111-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_1.1_4-test-surface_Si_diamond_111-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz rename to 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rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-5.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-8.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-9.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_03.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_04.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from 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diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_100-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_100-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_100-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_100-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/model-ACE-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_110/model-ACE-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_1.1_5-test-surface_Si_diamond_111-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_bc8/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_bc8/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_bc8/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_bc8/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/E_vs_V_traj_-1.extxyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.2_2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-03-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-06-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_1.3_2-test-bulk_Si_st12/lattice_bulk_traj.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_bcc-E_vs_V_06-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-5.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-6.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_-6.extxyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_03.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/E_vs_V_traj_10.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-5.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-6.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-6.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-6.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-7.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-7.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-7.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-7.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-8.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-8.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-8.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-8.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-9.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-9.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-9.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_-9.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_03.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_03.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_04.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_04.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_04.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_05.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/E_vs_V_traj_10.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-02-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-07-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_01-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_fcc-E_vs_V_06-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-07-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp-E_vs_V_04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_07-relaxed.xyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hcp_sf-bulk-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_04.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-2.extxyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-6.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-7.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-bulk_Si_st12/lattice_bulk_traj.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_dia_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bc8/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bc8/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bc8/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bc8/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/E_vs_V_traj_-1.extxyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_bcc-E_vs_V_08-relaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_beta-Sn/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-5.extxyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-9.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-9.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_-9.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_00.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_03.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_03.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_04.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_04.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_04.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_05.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-1.extxyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-3.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-3.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-4.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-4.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/E_vs_V_traj_-5.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-06-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_fcc-E_vs_V_05-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-03-unrelaxed.xyz 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example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_08-relaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-E_vs_V_-04-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hcp_sf/lattice_bulk_traj.xyz similarity 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/E_vs_V_traj_-1.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/E_vs_V_traj_-1.extxyz diff --git 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-08-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_02-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_07-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-bulk_Si_st12/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_100-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_100-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_100-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_100-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_lap_dia_1.2-test-surface_Si_diamond_111-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/E_vs_V_traj_-3.extxyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_diamond/lattice_bulk_traj.xyz rename to 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example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-10.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-2.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-3.extxyz 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diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-5.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-5.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-6.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_-6.extxyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_00.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_00.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_01.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_02.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_03.extxyz rename to 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from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_05.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_06.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_07.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_08.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_09.extxyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/E_vs_V_traj_10.extxyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git 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example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N4_18_07_rid_1.05-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_100-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_100-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_100-surface-relaxed.xyz rename to 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_111-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_111-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_111-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_18_07_rid_1.05-test-surface_Si_diamond_111-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-03-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz 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testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N4_18_07_rid_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-02-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_hexagonal_diamond/lattice_bulk_traj.xyz 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example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-point_defect_Si_diamond_interstitial_dumb/model-ACE-test-interstitial-dumbbell.opt.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface-energy-110-relaxed/model-ACE-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_110-surface-energy-110-relaxed.opt.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N4_19_07_lap_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/E_vs_V_traj_-1.extxyz rename to 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-06-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_000-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from 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b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_05-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_07-relaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_beta-Sn-E_vs_V_09-unrelaxed.xyz 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_diamond-E_vs_V_10-relaxed.xyz similarity index 100% rename from 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example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_hexagonal_diamond-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from 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a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal-bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-bulk_Si_simple_hexagonal/lattice_bulk_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_hex-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_interstitial_tetr-relaxed_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-ind_0_Z_14-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy/Si-model-pACE_B8_N5_18_07_lap_1.1-test-point_defect_Si_diamond_vacancy-rescaled_bulk-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface-decohesion-100-unrelaxed/decoh_traj.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_100/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_100-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_110-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_110-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_110-surface-relaxed.xyz rename to testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_110/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_110-surface-relaxed.xyz diff --git a/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz b/testingframework/example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz similarity index 100% rename from example_models/Si/run_dir/run_Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_111/Si-model-pACE_B8_N5_18_07_lap_1.1-test-surface_Si_diamond_111-surface-relaxed.xyz rename to 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b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-01-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-01-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-01-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-01-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-01-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-02-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-03-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-03-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-03-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-03-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-03-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-04-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-05-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-06-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-07-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-08-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-09-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-10-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_000-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_000-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_01-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_01-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_02-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_02-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_03-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_03-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_04-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_04-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_05-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_05-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_06-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_06-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_07-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_07-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_07-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_07-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_07-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_07-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_07-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_07-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_08-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_08-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_08-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_08-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_08-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_08-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_08-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_08-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_09-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_09-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_09-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_09-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_09-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_09-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_09-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_09-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_10-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_10-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_10-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_10-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_10-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_10-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_10-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-E_vs_V_10-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-bulk-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-bulk-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-bulk-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc-bulk-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/lattice_bulk_traj.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/lattice_bulk_traj.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/lattice_bulk_traj.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_bcc/lattice_bulk_traj.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-1.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-1.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-1.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-1.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-10.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-10.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-10.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-10.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-2.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-2.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-2.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-2.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-3.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-3.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-3.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-3.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-4.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-4.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-4.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-4.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-5.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-5.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-5.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-5.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-6.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-6.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-6.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-6.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-7.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-7.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-7.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-7.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-8.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-8.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-8.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-8.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-9.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-9.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-9.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_-9.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_00.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_00.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_00.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_00.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_01.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_01.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_01.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_01.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_02.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_02.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_02.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_02.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_03.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_03.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_03.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_03.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_04.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_04.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_04.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_04.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_05.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_05.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_05.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_05.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_06.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_06.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_06.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_06.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_07.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_07.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_07.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_07.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_08.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_08.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_08.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_08.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_09.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_09.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_09.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_09.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_10.extxyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_10.extxyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_10.extxyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/E_vs_V_traj_10.extxyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-01-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-01-relaxed.xyz similarity index 100% rename from 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example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-01-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-01-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-02-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-02-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-02-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-02-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-02-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-02-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-02-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-02-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-03-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-03-relaxed.xyz similarity index 100% rename from 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example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-03-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-03-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-04-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-04-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-04-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-04-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-04-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-04-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-04-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-04-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-05-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-05-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-05-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-05-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-05-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-05-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-05-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-05-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-06-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-06-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-06-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-06-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-06-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-06-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-06-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-06-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-07-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-07-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-07-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-07-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-07-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-07-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-07-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-07-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-08-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-08-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-08-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-08-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-08-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-08-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-08-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-08-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-09-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-09-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-09-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-09-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-09-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-09-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-09-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-09-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-10-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-10-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-10-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-10-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-10-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-10-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-10-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_-10-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_000-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_000-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_000-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_000-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_000-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_000-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_000-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_000-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_01-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_01-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_01-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_01-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_01-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_01-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_01-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_01-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_02-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_02-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_02-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_02-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_02-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_02-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_02-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_02-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_03-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_03-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_03-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_03-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_03-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_03-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_03-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_03-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_04-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_04-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_04-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_04-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_04-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_04-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_04-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_04-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_05-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_05-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_05-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_05-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_05-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_05-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_05-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_05-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_06-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_06-relaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_06-relaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_06-relaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_06-unrelaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_06-unrelaxed.xyz similarity index 100% rename from example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_06-unrelaxed.xyz rename to testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_06-unrelaxed.xyz diff --git a/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_07-relaxed.xyz b/testingframework/example_models/TiAlV/run_dir/run_TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp/TiAlV-model-TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1-test-bulk_TiAlV_hcp-E_vs_V_07-relaxed.xyz similarity index 100% rename from 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diff --git a/tests/B/bulk_B_aGa/bulk.xyz b/testingframework/tests/B/bulk_B_aGa/bulk.xyz similarity index 100% rename from tests/B/bulk_B_aGa/bulk.xyz rename to testingframework/tests/B/bulk_B_aGa/bulk.xyz diff --git a/tests/B/bulk_B_aGa/test.py b/testingframework/tests/B/bulk_B_aGa/test.py similarity index 100% rename from tests/B/bulk_B_aGa/test.py rename to testingframework/tests/B/bulk_B_aGa/test.py diff --git a/tests/B/bulk_B_gB28/REF_relaxed.min.EVs_DFT_gB28.xyz b/testingframework/tests/B/bulk_B_gB28/REF_relaxed.min.EVs_DFT_gB28.xyz similarity index 100% rename from tests/B/bulk_B_gB28/REF_relaxed.min.EVs_DFT_gB28.xyz rename to testingframework/tests/B/bulk_B_gB28/REF_relaxed.min.EVs_DFT_gB28.xyz diff --git a/tests/B/bulk_B_gB28/bulk.xyz b/testingframework/tests/B/bulk_B_gB28/bulk.xyz similarity index 100% rename from tests/B/bulk_B_gB28/bulk.xyz rename to testingframework/tests/B/bulk_B_gB28/bulk.xyz diff --git a/tests/B/bulk_B_gB28/test.py 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a/tests/CSiGe/surface_SiC_zincblende_111/surface.xyz b/testingframework/tests/CSiGe/surface_SiC_zincblende_111/surface.xyz similarity index 100% rename from tests/CSiGe/surface_SiC_zincblende_111/surface.xyz rename to testingframework/tests/CSiGe/surface_SiC_zincblende_111/surface.xyz diff --git a/tests/CSiGe/surface_SiC_zincblende_111/test.py b/testingframework/tests/CSiGe/surface_SiC_zincblende_111/test.py similarity index 100% rename from tests/CSiGe/surface_SiC_zincblende_111/test.py rename to testingframework/tests/CSiGe/surface_SiC_zincblende_111/test.py diff --git a/tests/CSiGe/surface_SiC_zincblende_111_C_adatom/surface.xyz b/testingframework/tests/CSiGe/surface_SiC_zincblende_111_C_adatom/surface.xyz similarity index 100% rename from tests/CSiGe/surface_SiC_zincblende_111_C_adatom/surface.xyz rename to testingframework/tests/CSiGe/surface_SiC_zincblende_111_C_adatom/surface.xyz diff --git a/tests/CSiGe/surface_SiC_zincblende_111_C_adatom/test.py 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rename to testingframework/tests/GeSbTe/point_defect_GeTe_R3m_vacancy/bulk_supercell.xyz diff --git a/tests/GeSbTe/point_defect_GeTe_R3m_vacancy/test.py b/testingframework/tests/GeSbTe/point_defect_GeTe_R3m_vacancy/test.py similarity index 100% rename from tests/GeSbTe/point_defect_GeTe_R3m_vacancy/test.py rename to testingframework/tests/GeSbTe/point_defect_GeTe_R3m_vacancy/test.py diff --git a/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/COMPUTATIONAL_COST b/testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/COMPUTATIONAL_COST similarity index 100% rename from tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/COMPUTATIONAL_COST rename to testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/COMPUTATIONAL_COST diff --git a/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/GeSbTe-model-VASP_kp_0.20_encut_400_addgrid-test-bulk_Sb2Te3_R-3m-bulk-relaxed.supercell.xyz b/testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/GeSbTe-model-VASP_kp_0.20_encut_400_addgrid-test-bulk_Sb2Te3_R-3m-bulk-relaxed.supercell.xyz similarity index 100% rename from tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/GeSbTe-model-VASP_kp_0.20_encut_400_addgrid-test-bulk_Sb2Te3_R-3m-bulk-relaxed.supercell.xyz rename to testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/GeSbTe-model-VASP_kp_0.20_encut_400_addgrid-test-bulk_Sb2Te3_R-3m-bulk-relaxed.supercell.xyz diff --git a/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/bulk_supercell.orig.xyz b/testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/bulk_supercell.orig.xyz similarity index 100% rename from tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/bulk_supercell.orig.xyz rename to testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/bulk_supercell.orig.xyz diff --git a/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/bulk_supercell.xyz b/testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/bulk_supercell.xyz similarity index 100% rename from tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/bulk_supercell.xyz rename to testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/bulk_supercell.xyz diff --git a/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/test.py b/testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/test.py similarity index 100% rename from tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/test.py rename to testingframework/tests/GeSbTe/point_defect_Sb2Te3_R-3m_vacancy/test.py diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/COMPUTATIONAL_COST b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/COMPUTATIONAL_COST similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/COMPUTATIONAL_COST rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/COMPUTATIONAL_COST diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/POSCAR.GeTe111.SSV-2.Te.POSCAR b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/POSCAR.GeTe111.SSV-2.Te.POSCAR similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/POSCAR.GeTe111.SSV-2.Te.POSCAR rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/POSCAR.GeTe111.SSV-2.Te.POSCAR diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/surface.xyz b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/surface.xyz similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/surface.xyz rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/surface.xyz diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/test.py b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/test.py similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/test.py rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-2.Te/test.py diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/COMPUTATIONAL_COST b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/COMPUTATIONAL_COST similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/COMPUTATIONAL_COST rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/COMPUTATIONAL_COST diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/POSCAR.GeTe111.SSV-4.Te.POSCAR b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/POSCAR.GeTe111.SSV-4.Te.POSCAR similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/POSCAR.GeTe111.SSV-4.Te.POSCAR rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/POSCAR.GeTe111.SSV-4.Te.POSCAR diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/surface.xyz b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_SSV-4.Te/surface.xyz similarity index 100% rename from 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rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/POSCAR.GeTe111.alpha_Ge.POSCAR rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/POSCAR.GeTe111.alpha_Ge.POSCAR diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/surface.xyz b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/surface.xyz similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/surface.xyz rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/surface.xyz diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/test.py b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/test.py similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/test.py rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Ge/test.py diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/COMPUTATIONAL_COST b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/COMPUTATIONAL_COST similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/COMPUTATIONAL_COST rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/COMPUTATIONAL_COST diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/POSCAR.GeTe111.alpha_Te.POSCAR b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/POSCAR.GeTe111.alpha_Te.POSCAR similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/POSCAR.GeTe111.alpha_Te.POSCAR rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/POSCAR.GeTe111.alpha_Te.POSCAR diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/surface.xyz b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/surface.xyz similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/surface.xyz rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/surface.xyz diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/test.py b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/test.py similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/test.py rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_alpha_Te/test.py diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/COMPUTATIONAL_COST b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/COMPUTATIONAL_COST similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/COMPUTATIONAL_COST rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/COMPUTATIONAL_COST diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/POSCAR.GeTe111.oct_Ge.POSCAR b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/POSCAR.GeTe111.oct_Ge.POSCAR similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/POSCAR.GeTe111.oct_Ge.POSCAR rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/POSCAR.GeTe111.oct_Ge.POSCAR diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/surface.xyz b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/surface.xyz similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/surface.xyz rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/surface.xyz diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/test.py b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/test.py similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/test.py rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Ge/test.py diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/COMPUTATIONAL_COST b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/COMPUTATIONAL_COST similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/COMPUTATIONAL_COST rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/COMPUTATIONAL_COST diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/POSCAR.GeTe111.oct_Te.POSCAR b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/POSCAR.GeTe111.oct_Te.POSCAR similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/POSCAR.GeTe111.oct_Te.POSCAR rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/POSCAR.GeTe111.oct_Te.POSCAR diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/surface.xyz b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/surface.xyz similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/surface.xyz rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/surface.xyz diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/test.py b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/test.py similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/test.py rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_oct_Te/test.py diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/COMPUTATIONAL_COST b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/COMPUTATIONAL_COST similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/COMPUTATIONAL_COST rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/COMPUTATIONAL_COST diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/POSCAR.GeTe111.prist_Ge.POSCAR b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/POSCAR.GeTe111.prist_Ge.POSCAR similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/POSCAR.GeTe111.prist_Ge.POSCAR rename to testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/POSCAR.GeTe111.prist_Ge.POSCAR diff --git a/tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/surface.xyz b/testingframework/tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/surface.xyz similarity index 100% rename from tests/GeSbTe/surface_GeTe_Fm-3m_111_prist_Ge/surface.xyz rename to 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a/tests/Si/bulk_Si_bcc/bulk.xyz b/testingframework/tests/Si/bulk_Si_bcc/bulk.xyz similarity index 100% rename from tests/Si/bulk_Si_bcc/bulk.xyz rename to testingframework/tests/Si/bulk_Si_bcc/bulk.xyz diff --git a/tests/Si/bulk_Si_bcc/test.py b/testingframework/tests/Si/bulk_Si_bcc/test.py similarity index 100% rename from tests/Si/bulk_Si_bcc/test.py rename to testingframework/tests/Si/bulk_Si_bcc/test.py diff --git a/tests/Si/bulk_Si_beta-Sn/COMPUTATIONAL_COST b/testingframework/tests/Si/bulk_Si_beta-Sn/COMPUTATIONAL_COST similarity index 100% rename from tests/Si/bulk_Si_beta-Sn/COMPUTATIONAL_COST rename to testingframework/tests/Si/bulk_Si_beta-Sn/COMPUTATIONAL_COST diff --git a/tests/Si/bulk_Si_beta-Sn/bulk.xyz b/testingframework/tests/Si/bulk_Si_beta-Sn/bulk.xyz similarity index 100% rename from tests/Si/bulk_Si_beta-Sn/bulk.xyz rename to testingframework/tests/Si/bulk_Si_beta-Sn/bulk.xyz diff --git a/tests/Si/bulk_Si_beta-Sn/test.py 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b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/bulk_supercell.xyz similarity index 100% rename from tests/Si/point_defect_Si_diamond_interstitial_dumb/bulk_supercell.xyz rename to testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/bulk_supercell.xyz diff --git a/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py similarity index 100% rename from tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py rename to testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py diff --git a/tests/Si/point_defect_Si_diamond_interstitial_dumb/test_old.py b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test_old.py similarity index 100% rename from tests/Si/point_defect_Si_diamond_interstitial_dumb/test_old.py rename to testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test_old.py diff --git a/tests/Si/point_defect_Si_diamond_interstitial_hex/COMPUTATIONAL_COST b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/COMPUTATIONAL_COST similarity index 100% rename from tests/Si/point_defect_Si_diamond_interstitial_hex/COMPUTATIONAL_COST rename to testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/COMPUTATIONAL_COST diff --git a/tests/Si/point_defect_Si_diamond_interstitial_hex/bulk_supercell.xyz b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/bulk_supercell.xyz similarity index 100% rename from tests/Si/point_defect_Si_diamond_interstitial_hex/bulk_supercell.xyz rename to testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/bulk_supercell.xyz diff --git a/tests/Si/point_defect_Si_diamond_interstitial_hex/test.py b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/test.py similarity index 100% rename from tests/Si/point_defect_Si_diamond_interstitial_hex/test.py rename to 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from tests/Si/point_defect_Si_diamond_interstitial_tetr/test.py rename to testingframework/tests/Si/point_defect_Si_diamond_interstitial_tetr/test.py diff --git a/tests/Si/point_defect_Si_diamond_vacancy/COMPUTATIONAL_COST b/testingframework/tests/Si/point_defect_Si_diamond_vacancy/COMPUTATIONAL_COST similarity index 100% rename from tests/Si/point_defect_Si_diamond_vacancy/COMPUTATIONAL_COST rename to testingframework/tests/Si/point_defect_Si_diamond_vacancy/COMPUTATIONAL_COST diff --git a/tests/Si/point_defect_Si_diamond_vacancy/bulk_supercell.xyz b/testingframework/tests/Si/point_defect_Si_diamond_vacancy/bulk_supercell.xyz similarity index 100% rename from tests/Si/point_defect_Si_diamond_vacancy/bulk_supercell.xyz rename to testingframework/tests/Si/point_defect_Si_diamond_vacancy/bulk_supercell.xyz diff --git a/tests/Si/point_defect_Si_diamond_vacancy/test.py b/testingframework/tests/Si/point_defect_Si_diamond_vacancy/test.py similarity index 100% rename from tests/Si/point_defect_Si_diamond_vacancy/test.py rename to testingframework/tests/Si/point_defect_Si_diamond_vacancy/test.py diff --git a/tests/Si/qha_diamond/test.py b/testingframework/tests/Si/qha_diamond/test.py similarity index 100% rename from tests/Si/qha_diamond/test.py rename to testingframework/tests/Si/qha_diamond/test.py diff --git a/tests/Si/surface-decohesion-100-unrelaxed/test.py b/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py similarity index 100% rename from tests/Si/surface-decohesion-100-unrelaxed/test.py rename to testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py diff --git a/tests/Si/surface-decohesion-110-unrelaxed/test.py b/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py similarity index 100% rename from tests/Si/surface-decohesion-110-unrelaxed/test.py rename to testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py diff --git a/tests/Si/surface-decohesion-111-unrelaxed/test.py 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to testingframework/tests/Si/surface_Si_diamond_100/surface.xyz diff --git a/tests/Si/surface_Si_diamond_100/test.py b/testingframework/tests/Si/surface_Si_diamond_100/test.py similarity index 100% rename from tests/Si/surface_Si_diamond_100/test.py rename to testingframework/tests/Si/surface_Si_diamond_100/test.py diff --git a/tests/Si/surface_Si_diamond_110/surface.xyz b/testingframework/tests/Si/surface_Si_diamond_110/surface.xyz similarity index 100% rename from tests/Si/surface_Si_diamond_110/surface.xyz rename to testingframework/tests/Si/surface_Si_diamond_110/surface.xyz diff --git a/tests/Si/surface_Si_diamond_110/test.py b/testingframework/tests/Si/surface_Si_diamond_110/test.py similarity index 100% rename from tests/Si/surface_Si_diamond_110/test.py rename to testingframework/tests/Si/surface_Si_diamond_110/test.py diff --git a/tests/Si/surface_Si_diamond_110/test_old.py b/testingframework/tests/Si/surface_Si_diamond_110/test_old.py similarity index 100% rename from tests/Si/surface_Si_diamond_110/test_old.py rename to testingframework/tests/Si/surface_Si_diamond_110/test_old.py diff --git a/tests/Si/surface_Si_diamond_111/COMPUTATIONAL_COST b/testingframework/tests/Si/surface_Si_diamond_111/COMPUTATIONAL_COST similarity index 100% rename from tests/Si/surface_Si_diamond_111/COMPUTATIONAL_COST rename to testingframework/tests/Si/surface_Si_diamond_111/COMPUTATIONAL_COST diff --git a/tests/Si/surface_Si_diamond_111/README b/testingframework/tests/Si/surface_Si_diamond_111/README similarity index 100% rename from tests/Si/surface_Si_diamond_111/README rename to testingframework/tests/Si/surface_Si_diamond_111/README diff --git a/tests/Si/surface_Si_diamond_111/surface.xyz b/testingframework/tests/Si/surface_Si_diamond_111/surface.xyz similarity index 100% rename from tests/Si/surface_Si_diamond_111/surface.xyz rename to testingframework/tests/Si/surface_Si_diamond_111/surface.xyz diff --git a/tests/Si/surface_Si_diamond_111/test.py b/testingframework/tests/Si/surface_Si_diamond_111/test.py similarity index 100% rename from tests/Si/surface_Si_diamond_111/test.py rename to testingframework/tests/Si/surface_Si_diamond_111/test.py diff --git a/tests/SiC/bulk_15R/bulk.xyz b/testingframework/tests/SiC/bulk_15R/bulk.xyz similarity index 100% rename from tests/SiC/bulk_15R/bulk.xyz rename to testingframework/tests/SiC/bulk_15R/bulk.xyz diff --git a/tests/SiC/bulk_15R/test.py b/testingframework/tests/SiC/bulk_15R/test.py similarity index 100% rename from tests/SiC/bulk_15R/test.py rename to testingframework/tests/SiC/bulk_15R/test.py diff --git a/tests/SiC/bulk_19H/bulk.xyz b/testingframework/tests/SiC/bulk_19H/bulk.xyz similarity index 100% rename from tests/SiC/bulk_19H/bulk.xyz rename to testingframework/tests/SiC/bulk_19H/bulk.xyz diff --git a/tests/SiC/bulk_19H/test.py b/testingframework/tests/SiC/bulk_19H/test.py similarity index 100% rename from tests/SiC/bulk_19H/test.py rename to testingframework/tests/SiC/bulk_19H/test.py diff --git a/tests/SiC/bulk_2H/bulk.xyz b/testingframework/tests/SiC/bulk_2H/bulk.xyz similarity index 100% rename from tests/SiC/bulk_2H/bulk.xyz rename to testingframework/tests/SiC/bulk_2H/bulk.xyz diff --git a/tests/SiC/bulk_2H/test.py b/testingframework/tests/SiC/bulk_2H/test.py similarity index 100% rename from tests/SiC/bulk_2H/test.py rename to testingframework/tests/SiC/bulk_2H/test.py diff --git a/tests/SiC/bulk_3C/bulk.xyz b/testingframework/tests/SiC/bulk_3C/bulk.xyz similarity index 100% rename from tests/SiC/bulk_3C/bulk.xyz rename to testingframework/tests/SiC/bulk_3C/bulk.xyz diff --git a/tests/SiC/bulk_3C/test.py b/testingframework/tests/SiC/bulk_3C/test.py similarity index 100% rename from tests/SiC/bulk_3C/test.py rename to testingframework/tests/SiC/bulk_3C/test.py diff --git a/tests/SiC/bulk_4H/bulk.xyz b/testingframework/tests/SiC/bulk_4H/bulk.xyz similarity index 100% rename from tests/SiC/bulk_4H/bulk.xyz rename to testingframework/tests/SiC/bulk_4H/bulk.xyz diff --git a/tests/SiC/bulk_4H/test.py b/testingframework/tests/SiC/bulk_4H/test.py similarity index 100% rename from tests/SiC/bulk_4H/test.py rename to testingframework/tests/SiC/bulk_4H/test.py diff --git a/tests/SiC/bulk_6H/bulk.xyz b/testingframework/tests/SiC/bulk_6H/bulk.xyz similarity index 100% rename from tests/SiC/bulk_6H/bulk.xyz rename to testingframework/tests/SiC/bulk_6H/bulk.xyz diff --git a/tests/SiC/bulk_6H/test.py b/testingframework/tests/SiC/bulk_6H/test.py similarity index 100% rename from tests/SiC/bulk_6H/test.py rename to testingframework/tests/SiC/bulk_6H/test.py diff --git a/tests/SiC/bulk_cesiumchloride/bulk.xyz b/testingframework/tests/SiC/bulk_cesiumchloride/bulk.xyz similarity index 100% rename from tests/SiC/bulk_cesiumchloride/bulk.xyz rename to testingframework/tests/SiC/bulk_cesiumchloride/bulk.xyz diff --git a/tests/SiC/bulk_cesiumchloride/test.py b/testingframework/tests/SiC/bulk_cesiumchloride/test.py similarity index 100% rename from tests/SiC/bulk_cesiumchloride/test.py rename to testingframework/tests/SiC/bulk_cesiumchloride/test.py diff --git a/tests/SiC/bulk_rocksalt/bulk.xyz b/testingframework/tests/SiC/bulk_rocksalt/bulk.xyz similarity index 100% rename from tests/SiC/bulk_rocksalt/bulk.xyz rename to testingframework/tests/SiC/bulk_rocksalt/bulk.xyz diff --git a/tests/SiC/bulk_rocksalt/test.py b/testingframework/tests/SiC/bulk_rocksalt/test.py similarity index 100% rename from tests/SiC/bulk_rocksalt/test.py rename to testingframework/tests/SiC/bulk_rocksalt/test.py diff --git a/tests/Ti/bulk_Ti_bcc/COMPUTATIONAL_COST b/testingframework/tests/Ti/bulk_Ti_bcc/COMPUTATIONAL_COST similarity index 100% rename from tests/Ti/bulk_Ti_bcc/COMPUTATIONAL_COST rename to testingframework/tests/Ti/bulk_Ti_bcc/COMPUTATIONAL_COST diff --git a/tests/Ti/bulk_Ti_bcc/bulk.xyz b/testingframework/tests/Ti/bulk_Ti_bcc/bulk.xyz similarity index 100% rename from tests/Ti/bulk_Ti_bcc/bulk.xyz rename to testingframework/tests/Ti/bulk_Ti_bcc/bulk.xyz diff --git a/tests/Ti/bulk_Ti_bcc/test.py b/testingframework/tests/Ti/bulk_Ti_bcc/test.py similarity index 100% rename from tests/Ti/bulk_Ti_bcc/test.py rename to testingframework/tests/Ti/bulk_Ti_bcc/test.py diff --git a/tests/Ti/bulk_Ti_hcp/COMPUTATIONAL_COST b/testingframework/tests/Ti/bulk_Ti_hcp/COMPUTATIONAL_COST similarity index 100% rename from tests/Ti/bulk_Ti_hcp/COMPUTATIONAL_COST rename to testingframework/tests/Ti/bulk_Ti_hcp/COMPUTATIONAL_COST diff --git a/tests/Ti/bulk_Ti_hcp/bulk.xyz b/testingframework/tests/Ti/bulk_Ti_hcp/bulk.xyz similarity index 100% rename from tests/Ti/bulk_Ti_hcp/bulk.xyz rename to testingframework/tests/Ti/bulk_Ti_hcp/bulk.xyz diff --git a/tests/Ti/bulk_Ti_hcp/test.py b/testingframework/tests/Ti/bulk_Ti_hcp/test.py similarity index 100% rename from tests/Ti/bulk_Ti_hcp/test.py rename to testingframework/tests/Ti/bulk_Ti_hcp/test.py diff --git a/tests/Ti/bulk_Ti_omega/COMPUTATIONAL_COST b/testingframework/tests/Ti/bulk_Ti_omega/COMPUTATIONAL_COST similarity index 100% rename from tests/Ti/bulk_Ti_omega/COMPUTATIONAL_COST rename to testingframework/tests/Ti/bulk_Ti_omega/COMPUTATIONAL_COST diff --git a/tests/Ti/bulk_Ti_omega/bulk.xyz b/testingframework/tests/Ti/bulk_Ti_omega/bulk.xyz similarity index 100% rename from tests/Ti/bulk_Ti_omega/bulk.xyz rename to testingframework/tests/Ti/bulk_Ti_omega/bulk.xyz diff --git a/tests/Ti/bulk_Ti_omega/test.py b/testingframework/tests/Ti/bulk_Ti_omega/test.py similarity index 100% rename from tests/Ti/bulk_Ti_omega/test.py rename to testingframework/tests/Ti/bulk_Ti_omega/test.py diff --git a/tests/Ti/point_defect_Ti_hcp_vacancy/COMPUTATIONAL_COST b/testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/COMPUTATIONAL_COST similarity index 100% rename from tests/Ti/point_defect_Ti_hcp_vacancy/COMPUTATIONAL_COST rename to testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/COMPUTATIONAL_COST diff --git a/tests/Ti/point_defect_Ti_hcp_vacancy/bulk_supercell.xyz b/testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/bulk_supercell.xyz similarity index 100% rename from tests/Ti/point_defect_Ti_hcp_vacancy/bulk_supercell.xyz rename to testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/bulk_supercell.xyz diff --git a/tests/Ti/point_defect_Ti_hcp_vacancy/test.py b/testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/test.py similarity index 100% rename from tests/Ti/point_defect_Ti_hcp_vacancy/test.py rename to testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/test.py diff --git a/tests/Ti/surface_Ti_hcp_0001/COMPUTATIONAL_COST b/testingframework/tests/Ti/surface_Ti_hcp_0001/COMPUTATIONAL_COST similarity index 100% rename from tests/Ti/surface_Ti_hcp_0001/COMPUTATIONAL_COST rename to testingframework/tests/Ti/surface_Ti_hcp_0001/COMPUTATIONAL_COST diff --git a/tests/Ti/surface_Ti_hcp_0001/surface.xyz b/testingframework/tests/Ti/surface_Ti_hcp_0001/surface.xyz similarity index 100% rename from tests/Ti/surface_Ti_hcp_0001/surface.xyz rename to testingframework/tests/Ti/surface_Ti_hcp_0001/surface.xyz diff --git a/tests/Ti/surface_Ti_hcp_0001/test.py b/testingframework/tests/Ti/surface_Ti_hcp_0001/test.py similarity index 100% rename from tests/Ti/surface_Ti_hcp_0001/test.py rename to testingframework/tests/Ti/surface_Ti_hcp_0001/test.py diff --git a/tests/TiAl/bulk_Al_fcc/bulk.xyz b/testingframework/tests/TiAl/bulk_Al_fcc/bulk.xyz similarity index 100% rename from tests/TiAl/bulk_Al_fcc/bulk.xyz rename to testingframework/tests/TiAl/bulk_Al_fcc/bulk.xyz diff --git a/tests/TiAl/bulk_Al_fcc/test.py b/testingframework/tests/TiAl/bulk_Al_fcc/test.py similarity index 100% rename from tests/TiAl/bulk_Al_fcc/test.py rename to testingframework/tests/TiAl/bulk_Al_fcc/test.py diff --git a/tests/TiAl/bulk_Ti3Al/bulk.xyz b/testingframework/tests/TiAl/bulk_Ti3Al/bulk.xyz similarity index 100% rename from tests/TiAl/bulk_Ti3Al/bulk.xyz rename to testingframework/tests/TiAl/bulk_Ti3Al/bulk.xyz diff --git a/tests/TiAl/bulk_Ti3Al/test.py b/testingframework/tests/TiAl/bulk_Ti3Al/test.py similarity index 100% rename from tests/TiAl/bulk_Ti3Al/test.py rename to testingframework/tests/TiAl/bulk_Ti3Al/test.py diff --git a/tests/TiAl/bulk_TiAl/bulk.xyz b/testingframework/tests/TiAl/bulk_TiAl/bulk.xyz similarity index 100% rename from tests/TiAl/bulk_TiAl/bulk.xyz rename to testingframework/tests/TiAl/bulk_TiAl/bulk.xyz diff --git a/tests/TiAl/bulk_TiAl/test.py b/testingframework/tests/TiAl/bulk_TiAl/test.py similarity index 100% rename from tests/TiAl/bulk_TiAl/test.py rename to testingframework/tests/TiAl/bulk_TiAl/test.py diff --git a/tests/TiAl/bulk_TiAl3/bulk.xyz b/testingframework/tests/TiAl/bulk_TiAl3/bulk.xyz similarity index 100% rename from tests/TiAl/bulk_TiAl3/bulk.xyz rename to testingframework/tests/TiAl/bulk_TiAl3/bulk.xyz diff --git a/tests/TiAl/bulk_TiAl3/test.py b/testingframework/tests/TiAl/bulk_TiAl3/test.py similarity index 100% rename from tests/TiAl/bulk_TiAl3/test.py rename to testingframework/tests/TiAl/bulk_TiAl3/test.py diff --git a/tests/TiAl/bulk_Ti_bcc/bulk.xyz b/testingframework/tests/TiAl/bulk_Ti_bcc/bulk.xyz similarity index 100% rename from tests/TiAl/bulk_Ti_bcc/bulk.xyz rename to testingframework/tests/TiAl/bulk_Ti_bcc/bulk.xyz diff --git a/tests/TiAl/bulk_Ti_bcc/test.py b/testingframework/tests/TiAl/bulk_Ti_bcc/test.py similarity index 100% rename from tests/TiAl/bulk_Ti_bcc/test.py rename to testingframework/tests/TiAl/bulk_Ti_bcc/test.py diff --git a/tests/TiAl/bulk_Ti_hcp/bulk.xyz b/testingframework/tests/TiAl/bulk_Ti_hcp/bulk.xyz similarity index 100% rename from tests/TiAl/bulk_Ti_hcp/bulk.xyz rename to testingframework/tests/TiAl/bulk_Ti_hcp/bulk.xyz diff --git a/tests/TiAl/bulk_Ti_hcp/test.py b/testingframework/tests/TiAl/bulk_Ti_hcp/test.py similarity index 100% rename from tests/TiAl/bulk_Ti_hcp/test.py rename to testingframework/tests/TiAl/bulk_Ti_hcp/test.py diff --git a/tests/TiAlV/bulk_TiAlV_bcc/bulk.xyz b/testingframework/tests/TiAlV/bulk_TiAlV_bcc/bulk.xyz similarity index 100% rename from tests/TiAlV/bulk_TiAlV_bcc/bulk.xyz rename to testingframework/tests/TiAlV/bulk_TiAlV_bcc/bulk.xyz diff --git a/tests/TiAlV/bulk_TiAlV_bcc/test.py b/testingframework/tests/TiAlV/bulk_TiAlV_bcc/test.py similarity index 100% rename from tests/TiAlV/bulk_TiAlV_bcc/test.py rename to testingframework/tests/TiAlV/bulk_TiAlV_bcc/test.py diff --git a/tests/TiAlV/bulk_TiAlV_hcp/bulk.xyz b/testingframework/tests/TiAlV/bulk_TiAlV_hcp/bulk.xyz similarity index 100% rename from tests/TiAlV/bulk_TiAlV_hcp/bulk.xyz rename to testingframework/tests/TiAlV/bulk_TiAlV_hcp/bulk.xyz diff --git a/tests/TiAlV/bulk_TiAlV_hcp/test.py b/testingframework/tests/TiAlV/bulk_TiAlV_hcp/test.py similarity index 100% rename from tests/TiAlV/bulk_TiAlV_hcp/test.py rename to testingframework/tests/TiAlV/bulk_TiAlV_hcp/test.py diff --git a/tests/V/bulk_V_bcc/bulk.xyz b/testingframework/tests/V/bulk_V_bcc/bulk.xyz similarity index 100% rename from tests/V/bulk_V_bcc/bulk.xyz rename to testingframework/tests/V/bulk_V_bcc/bulk.xyz diff --git a/tests/V/bulk_V_bcc/log.lammps b/testingframework/tests/V/bulk_V_bcc/log.lammps similarity index 100% rename from tests/V/bulk_V_bcc/log.lammps rename to testingframework/tests/V/bulk_V_bcc/log.lammps diff --git a/tests/V/bulk_V_bcc/test.py b/testingframework/tests/V/bulk_V_bcc/test.py similarity index 100% rename from tests/V/bulk_V_bcc/test.py rename to testingframework/tests/V/bulk_V_bcc/test.py diff --git a/version.py b/version.py new file mode 100644 index 000000000..e92dbbbcc --- /dev/null +++ b/version.py @@ -0,0 +1 @@ +__version__ = '0.1dev' From a2f3992a07cef2df5ba86ed3f60463c7efc5af29 Mon Sep 17 00:00:00 2001 From: Lars Schaaf <7270605-LarsSchaaf@users.noreply.gitlab.com> Date: Mon, 12 Jul 2021 00:07:07 +0100 Subject: [PATCH 2/4] Creating Module: Replacing from utilities with from testingframework.share.utilities import ... --- testingframework/example_models/CSiGe/models/SW/model.py | 2 +- testingframework/share/Bain_path.py | 2 +- testingframework/share/RSS.py | 2 +- testingframework/share/antisite.py | 2 +- testingframework/share/interstitial.py | 2 +- testingframework/share/lattice.py | 2 +- testingframework/share/phonons.py | 4 ++-- testingframework/share/surface.py | 6 +++--- testingframework/share/vacancy.py | 2 +- testingframework/tests/CH4/atomisation/test.py | 6 ++---- .../tests/GeSbTe/Ge_diamond_compression/test.py | 4 ++-- .../tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py | 4 ++-- .../tests/GeSbTe/chemical_order_GeTe_R3m/test.py | 6 +++--- testingframework/tests/P/EFV_test/test.py | 6 ++---- testingframework/tests/P/Hittorf_exfoliation/test.py | 6 ++---- testingframework/tests/P/P4_scans/test.py | 4 ++-- testingframework/tests/P/black_exfoliation/test.py | 4 ++-- testingframework/tests/P/dimer/test.py | 4 ++-- .../Si/gap_6_rss_like_open_ended_minima_rerelax_sd2/test.py | 4 ++-- .../Si/point_defect_Si_diamond_interstitial_dumb/test.py | 4 ++-- testingframework/tests/Si/qha_diamond/test.py | 2 +- .../tests/Si/surface-decohesion-100-unrelaxed/test.py | 4 ++-- .../tests/Si/surface-decohesion-110-unrelaxed/test.py | 4 ++-- .../tests/Si/surface-decohesion-111-unrelaxed/test.py | 4 ++-- .../tests/Si/surface-energy-110-relaxed/test.py | 6 +++--- testingframework/tests/Si/surface_Si_diamond_110/test.py | 6 +++--- 26 files changed, 48 insertions(+), 54 deletions(-) diff --git a/testingframework/example_models/CSiGe/models/SW/model.py b/testingframework/example_models/CSiGe/models/SW/model.py index 4b438a584..9dd29ba2a 100644 --- a/testingframework/example_models/CSiGe/models/SW/model.py +++ b/testingframework/example_models/CSiGe/models/SW/model.py @@ -1,7 +1,7 @@ # Model for Stillinger-Weber with original parameters for Si (Z=14) from quippy.potential import Potential -from utilities import path_of_file +from testingframework.share.utilities import path_of_file # A module defining a module needs to define only one variable, diff --git a/testingframework/share/Bain_path.py b/testingframework/share/Bain_path.py index 56df55abd..2ba26f0d6 100644 --- a/testingframework/share/Bain_path.py +++ b/testingframework/share/Bain_path.py @@ -1,6 +1,6 @@ import sys import ase.atoms -from utilities import get_relaxed_bulk, run_root, relax_config +from testingframework.share.utilities import get_relaxed_bulk, run_root, relax_config import numpy as np import spglib diff --git a/testingframework/share/RSS.py b/testingframework/share/RSS.py index c142f8aa8..f40b3bb18 100644 --- a/testingframework/share/RSS.py +++ b/testingframework/share/RSS.py @@ -1,5 +1,5 @@ import ase.io -from utilities import robust_minim_cell_pos +from testingframework.share.utilities import robust_minim_cell_pos def do_RSS(initial_configs_file, index=':', tol=0.01): import model diff --git a/testingframework/share/antisite.py b/testingframework/share/antisite.py index 61a382a7a..2dfd8753c 100644 --- a/testingframework/share/antisite.py +++ b/testingframework/share/antisite.py @@ -1,5 +1,5 @@ import ase.io, os.path -from utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate +from testingframework.share.utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate import ase.build import numpy as np import spglib diff --git a/testingframework/share/interstitial.py b/testingframework/share/interstitial.py index df7202456..3f6fbd831 100644 --- a/testingframework/share/interstitial.py +++ b/testingframework/share/interstitial.py @@ -1,6 +1,6 @@ import ase.io, os.path from ase import Atoms -from utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate +from testingframework.share.utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate from ase.neighborlist import NeighborList from ase.constraints import FixedPlane import numpy as np diff --git a/testingframework/share/lattice.py b/testingframework/share/lattice.py index 802b9d24b..31cd58a17 100644 --- a/testingframework/share/lattice.py +++ b/testingframework/share/lattice.py @@ -1,5 +1,5 @@ import numpy as np -from utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root import ase.io, sys, os.path from ase.optimize.precon import PreconLBFGS import matscipy.elasticity diff --git a/testingframework/share/phonons.py b/testingframework/share/phonons.py index 4c1e454fa..8d931095a 100644 --- a/testingframework/share/phonons.py +++ b/testingframework/share/phonons.py @@ -1,5 +1,5 @@ import sys -from utilities import * +from testingframework.share.utilities import * import numpy as np import phonopy import ase.units @@ -12,7 +12,7 @@ def do_phonons(bulk_struct_tests, n_supercell, band_paths=None, dx=0.01): at0 = get_relaxed_bulk(bulk_struct_test) # magnetic moments could change the symmetry, ignored here for now - phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms( symbols=at0.get_chemical_symbols(), + phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms( symbols=at0.get_chemical_symbols(), scaled_positions=at0.get_scaled_positions(), masses=at0.get_masses(), cell=at0.get_cell() ) diff --git a/testingframework/share/surface.py b/testingframework/share/surface.py index e9df5b83e..a4db1aefb 100644 --- a/testingframework/share/surface.py +++ b/testingframework/share/surface.py @@ -1,9 +1,9 @@ import ase.io, os -from utilities import relax_config, model_test_root, run_root, rescale_to_relaxed_bulk, evaluate +from testingframework.share.utilities import relax_config, model_test_root, run_root, rescale_to_relaxed_bulk, evaluate import numpy as np -# the current -import model +# the current +import model def do_symmetric_surface(test_dir, in_plane_supercell=[1,1], pert_pos=0.0): assert len(supercell) == 2 diff --git a/testingframework/share/vacancy.py b/testingframework/share/vacancy.py index c9d13a05f..90f1b263f 100644 --- a/testingframework/share/vacancy.py +++ b/testingframework/share/vacancy.py @@ -1,5 +1,5 @@ import ase.io, os.path -from utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate +from testingframework.share.utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate from ase.neighborlist import NeighborList import ase.build import numpy as np diff --git a/testingframework/tests/CH4/atomisation/test.py b/testingframework/tests/CH4/atomisation/test.py index 4e3af84a3..fea752a8d 100644 --- a/testingframework/tests/CH4/atomisation/test.py +++ b/testingframework/tests/CH4/atomisation/test.py @@ -1,10 +1,8 @@ -from utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file filenamelist = ["atomisation_1.xyz", "atomisation_2.xyz", "atomisation_3.xyz", "atomisation_4.xyz"] -for filename in filenamelist: +for filename in filenamelist: evaluate_file(path_of_file(__file__)+"/"+filename) properties = {"files": filenamelist} - - diff --git a/testingframework/tests/GeSbTe/Ge_diamond_compression/test.py b/testingframework/tests/GeSbTe/Ge_diamond_compression/test.py index f384119aa..faab02c72 100644 --- a/testingframework/tests/GeSbTe/Ge_diamond_compression/test.py +++ b/testingframework/tests/GeSbTe/Ge_diamond_compression/test.py @@ -1,5 +1,5 @@ import os.path, ase.io -from utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root import random import quippy @@ -7,7 +7,7 @@ bulk = ase.io.read(os.path.join(test_dir,"bulk.xyz"), format="extxyz") tol=1.0e-3 # hack to work around bad convergence -relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, +relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, traj_file=None, config_label='bulk', from_base_model=True, save_config=True) relaxed_bulk_pe = relaxed_bulk.get_potential_energy()/len(bulk) diff --git a/testingframework/tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py b/testingframework/tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py index 30be890cb..7d9c5dd50 100644 --- a/testingframework/tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py +++ b/testingframework/tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py @@ -1,12 +1,12 @@ import os.path, ase.io -from utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root import random, sys, model test_dir = os.path.abspath(os.path.dirname(__file__)) bulk = ase.io.read(os.path.join(test_dir,"bulk.xyz"), format="extxyz") tol=1.0e-3 -relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, +relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, traj_file=None, config_label='bulk', from_base_model=True, save_config=True, keep_symmetry=True) relaxed_bulk_pe = relaxed_bulk.get_potential_energy()/len(relaxed_bulk) ase.io.write(sys.stdout, relaxed_bulk, format="extxyz") diff --git a/testingframework/tests/GeSbTe/chemical_order_GeTe_R3m/test.py b/testingframework/tests/GeSbTe/chemical_order_GeTe_R3m/test.py index 90e01c6fb..e5b46b73c 100644 --- a/testingframework/tests/GeSbTe/chemical_order_GeTe_R3m/test.py +++ b/testingframework/tests/GeSbTe/chemical_order_GeTe_R3m/test.py @@ -1,12 +1,12 @@ import os.path, ase.io -from utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root import random, sys, model test_dir = os.path.abspath(os.path.dirname(__file__)) bulk = ase.io.read(os.path.join(test_dir,"bulk.xyz"), format="extxyz") tol=1.0e-3 -relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, +relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, traj_file=None, config_label='bulk', from_base_model=True, save_config=True, keep_symmetry=True) relaxed_bulk_pe = relaxed_bulk.get_potential_energy()/len(relaxed_bulk) ase.io.write(sys.stdout, relaxed_bulk, format="extxyz") @@ -30,7 +30,7 @@ antisites.set_calculator(model.calculator) unrelaxed_energies.append(antisites.get_potential_energy()/len(antisites)-relaxed_bulk_pe) relaxed_antisites = antisites.copy() - relaxed_antisites = relax_config(relaxed_antisites, relax_pos=True, relax_cell=True, tol=tol, + relaxed_antisites = relax_config(relaxed_antisites, relax_pos=True, relax_cell=True, tol=tol, traj_file=None, config_label='supercell_antisite_{}'.format(config_i), from_base_model=True, save_config=True) relaxed_energies.append(relaxed_antisites.get_potential_energy()/len(antisites)-relaxed_bulk_pe) ase.io.write(sys.stdout, relaxed_antisites, format="extxyz") diff --git a/testingframework/tests/P/EFV_test/test.py b/testingframework/tests/P/EFV_test/test.py index 3da02ff5f..7a4e525d6 100644 --- a/testingframework/tests/P/EFV_test/test.py +++ b/testingframework/tests/P/EFV_test/test.py @@ -1,10 +1,8 @@ -from utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file filenamelist = ["P_test_set.xyz", "Hittorf_ActaB1969_isolated_layer.xyz", "Hittorf_Angew2020_isolated_layer.xyz", "phosphorene_ribbon_armchair.xyz", "phosphorene_ribbon_zigzag.xyz", "phosphorene_ribbon_single_layer.xyz"] -for filename in filenamelist: +for filename in filenamelist: evaluate_file(path_of_file(__file__)+"/"+filename) properties = {"files": filenamelist} - - diff --git a/testingframework/tests/P/Hittorf_exfoliation/test.py b/testingframework/tests/P/Hittorf_exfoliation/test.py index 356644307..51a49ce4f 100644 --- a/testingframework/tests/P/Hittorf_exfoliation/test.py +++ b/testingframework/tests/P/Hittorf_exfoliation/test.py @@ -1,10 +1,8 @@ -from utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file filenamelist = ["Hittorf_scan_ActaB1969_mbd.xyz", "Hittorf_scan_Angew2020_mbd.xyz", "Hittorf_ActaB1969.vasp_STEPS.xyz", "Hittorf_Angew2020.vasp_STEPS.xyz"] -for filename in filenamelist: +for filename in filenamelist: evaluate_file(path_of_file(__file__)+"/"+filename) properties = {"files": filenamelist} - - diff --git a/testingframework/tests/P/P4_scans/test.py b/testingframework/tests/P/P4_scans/test.py index c8d3985d3..55f0dbc6d 100644 --- a/testingframework/tests/P/P4_scans/test.py +++ b/testingframework/tests/P/P4_scans/test.py @@ -1,8 +1,8 @@ -from utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file filenamelist = ["P2_dimer_scan_C2v_mbd.xyz","P4_dimer_scan_C3v_mbd.xyz","P4_dimer_scan_D3h_mbd.xyz"] -for filename in filenamelist: +for filename in filenamelist: evaluate_file(path_of_file(__file__)+"/"+filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/P/black_exfoliation/test.py b/testingframework/tests/P/black_exfoliation/test.py index 8444700b2..a93a46eb0 100644 --- a/testingframework/tests/P/black_exfoliation/test.py +++ b/testingframework/tests/P/black_exfoliation/test.py @@ -1,8 +1,8 @@ -from utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file filenamelist = ["exfoliation_mbd_reference.xyz"] -for filename in filenamelist: +for filename in filenamelist: evaluate_file(path_of_file(__file__)+"/"+filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/P/dimer/test.py b/testingframework/tests/P/dimer/test.py index ab5c7bd56..91bf1f0a2 100644 --- a/testingframework/tests/P/dimer/test.py +++ b/testingframework/tests/P/dimer/test.py @@ -1,8 +1,8 @@ -from utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file filenamelist = ["dimer_mbd_reference.xyz"] -for filename in filenamelist: +for filename in filenamelist: evaluate_file(path_of_file(__file__)+"/"+filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/Si/gap_6_rss_like_open_ended_minima_rerelax_sd2/test.py b/testingframework/tests/Si/gap_6_rss_like_open_ended_minima_rerelax_sd2/test.py index 8314d3544..7f49aac4f 100644 --- a/testingframework/tests/Si/gap_6_rss_like_open_ended_minima_rerelax_sd2/test.py +++ b/testingframework/tests/Si/gap_6_rss_like_open_ended_minima_rerelax_sd2/test.py @@ -17,7 +17,7 @@ from ase.constraints import UnitCellFilter # set of utility routines specific this this model/testing framework -from utilities_old import relax_atoms, relax_atoms_cell +from testingframework.share.utilities _old import relax_atoms, relax_atoms_cell # the current model #print "import model" @@ -41,7 +41,7 @@ # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) - # use one of the routines from utilities module to relax the initial + # use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions bulk = relax_atoms_cell(bulk, tol=fmax, traj_file=None) else: diff --git a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py index f37ec45f1..2260740ba 100644 --- a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py +++ b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py @@ -17,7 +17,7 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -from utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root # the current model import model @@ -33,7 +33,7 @@ # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) - # use one of the routines from utilities module to relax the initial + # use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, traj_file=None) bulk *= (N, N, N) diff --git a/testingframework/tests/Si/qha_diamond/test.py b/testingframework/tests/Si/qha_diamond/test.py index b0549bfdf..3231fd50c 100644 --- a/testingframework/tests/Si/qha_diamond/test.py +++ b/testingframework/tests/Si/qha_diamond/test.py @@ -25,7 +25,7 @@ import ase from ase import Atoms -from utilities import relax_config, phonons +from testingframework.share.utilities import relax_config, phonons import numpy as np supercell = [[4, 0, 0], [0, 4, 0], [0, 0, 4]] diff --git a/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py b/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py index 1d76c388e..76ca3e974 100644 --- a/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py +++ b/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py @@ -13,7 +13,7 @@ from ase.lattice.cubic import Diamond # set of utility routines specific this this model/testing framework -from utilities import relax_config +from testingframework.share.utilities import relax_config # the current model import model @@ -27,7 +27,7 @@ # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) -# use one of the routines from utilities module to relax the initial +# use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions bulk = relax_config(bulk, relax_pos=True, relax_cell=False, tol=fmax, traj_file=None) diff --git a/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py b/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py index 497df8bb3..86ce7ec4b 100644 --- a/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py +++ b/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py @@ -4,7 +4,7 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -from utilities import relax_config +from testingframework.share.utilities import relax_config # the current model import model @@ -24,7 +24,7 @@ c[1,:] = t_v bulk.set_cell(c) -# use one of the routines from utilities module to relax the initial +# use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions bulk = relax_config(bulk, relax_pos=True, relax_cell=False, tol=fmax, traj_file=None) diff --git a/testingframework/tests/Si/surface-decohesion-111-unrelaxed/test.py b/testingframework/tests/Si/surface-decohesion-111-unrelaxed/test.py index aece91090..f1dfdb114 100644 --- a/testingframework/tests/Si/surface-decohesion-111-unrelaxed/test.py +++ b/testingframework/tests/Si/surface-decohesion-111-unrelaxed/test.py @@ -4,7 +4,7 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -from utilities import relax_config +from testingframework.share.utilities import relax_config # the current model import model @@ -18,7 +18,7 @@ # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) -# use one of the routines from utilities module to relax the initial +# use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions bulk = relax_config(bulk, relax_pos=True, relax_cell=False, tol=fmax, traj_file=None) diff --git a/testingframework/tests/Si/surface-energy-110-relaxed/test.py b/testingframework/tests/Si/surface-energy-110-relaxed/test.py index 3e34ba7bf..2272c1375 100644 --- a/testingframework/tests/Si/surface-energy-110-relaxed/test.py +++ b/testingframework/tests/Si/surface-energy-110-relaxed/test.py @@ -16,8 +16,8 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -#from utilities import relax_atoms, relax_atoms_cell -from utilities import relax_config +#from testingframework.share.utilities import relax_atoms, relax_atoms_cell +from testingframework.share.utilities import relax_config # the current model import model @@ -32,7 +32,7 @@ # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) - # use one of the routines from utilities module to relax the initial + # use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions #bulk = relax_atoms_cell(bulk, tol=fmax, traj_file=None) bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=1.0e-4, traj_file=None) diff --git a/testingframework/tests/Si/surface_Si_diamond_110/test.py b/testingframework/tests/Si/surface_Si_diamond_110/test.py index 3dbcaac9f..03bc79de7 100644 --- a/testingframework/tests/Si/surface_Si_diamond_110/test.py +++ b/testingframework/tests/Si/surface_Si_diamond_110/test.py @@ -16,8 +16,8 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -#from utilities import relax_atoms, relax_atoms_cell -from utilities import relax_config, run_root +#from testingframework.share.utilities import relax_atoms, relax_atoms_cell +from testingframework.share.utilities import relax_config, run_root # the current model import model @@ -32,7 +32,7 @@ # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) - # use one of the routines from utilities module to relax the initial + # use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions #bulk = relax_atoms_cell(bulk, tol=fmax, traj_file=None) bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=1.0e-4, traj_file=None) From db6f7adc07398d461d7cdc52e1ca1c3ee943a36c Mon Sep 17 00:00:00 2001 From: Lars Schaaf <7270605-LarsSchaaf@users.noreply.gitlab.com> Date: Mon, 12 Jul 2021 00:28:58 +0100 Subject: [PATCH 3/4] Creating Module: updating .gitignore + README.md --- .eggs/README.txt | 6 - .../EGG-INFO/LICENSE | 19 -- .../EGG-INFO/PKG-INFO | 177 -------------- .../EGG-INFO/RECORD | 7 - .../EGG-INFO/WHEEL | 5 - .../EGG-INFO/entry_points.txt | 4 - .../EGG-INFO/requires.txt | 15 -- .../EGG-INFO/top_level.txt | 1 - .eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py | 222 ------------------ .gitignore | 2 + README.md | 11 + testingframework.egg-info/PKG-INFO | 104 -------- testingframework.egg-info/SOURCES.txt | 7 - .../dependency_links.txt | 1 - testingframework.egg-info/requires.txt | 5 - testingframework.egg-info/top_level.txt | 1 - 16 files changed, 13 insertions(+), 574 deletions(-) delete mode 100644 .eggs/README.txt delete mode 100644 .eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/LICENSE delete mode 100644 .eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/PKG-INFO delete mode 100644 .eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/RECORD delete mode 100644 .eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/WHEEL delete mode 100644 .eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/entry_points.txt delete mode 100644 .eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/requires.txt delete mode 100644 .eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/top_level.txt delete mode 100644 .eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py delete mode 100644 testingframework.egg-info/PKG-INFO delete mode 100644 testingframework.egg-info/SOURCES.txt delete mode 100644 testingframework.egg-info/dependency_links.txt delete mode 100644 testingframework.egg-info/requires.txt delete mode 100644 testingframework.egg-info/top_level.txt diff --git a/.eggs/README.txt b/.eggs/README.txt deleted file mode 100644 index 5d0166882..000000000 --- a/.eggs/README.txt +++ /dev/null @@ -1,6 +0,0 @@ -This directory contains eggs that were downloaded by setuptools to build, test, and run plug-ins. - -This directory caches those eggs to prevent repeated downloads. - -However, it is safe to delete this directory. - diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/LICENSE b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/LICENSE deleted file mode 100644 index 353924be0..000000000 --- a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/LICENSE +++ /dev/null @@ -1,19 +0,0 @@ -Copyright Jason R. Coombs - -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to -deal in the Software without restriction, including without limitation the -rights to use, copy, modify, merge, publish, distribute, sublicense, and/or -sell copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: - -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. - -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING -FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS -IN THE SOFTWARE. diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/PKG-INFO b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/PKG-INFO deleted file mode 100644 index 63f62e80c..000000000 --- a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/PKG-INFO +++ /dev/null @@ -1,177 +0,0 @@ -Metadata-Version: 2.1 -Name: pytest-runner -Version: 5.3.1 -Summary: Invoke py.test as distutils command with dependency resolution -Home-page: https://github.com/pytest-dev/pytest-runner/ -Author: Jason R. Coombs -Author-email: jaraco@jaraco.com -License: UNKNOWN -Platform: UNKNOWN -Classifier: Development Status :: 5 - Production/Stable -Classifier: Intended Audience :: Developers -Classifier: License :: OSI Approved :: MIT License -Classifier: Programming Language :: Python :: 3 -Classifier: Programming Language :: Python :: 3 :: Only -Classifier: Framework :: Pytest -Requires-Python: >=3.6 -Provides-Extra: docs -Requires-Dist: sphinx ; extra == 'docs' -Requires-Dist: jaraco.packaging (>=8.2) ; extra == 'docs' -Requires-Dist: rst.linker (>=1.9) ; extra == 'docs' -Provides-Extra: testing -Requires-Dist: pytest (>=4.6) ; extra == 'testing' -Requires-Dist: pytest-checkdocs (>=2.4) ; extra == 'testing' -Requires-Dist: pytest-flake8 ; extra == 'testing' -Requires-Dist: pytest-cov ; extra == 'testing' -Requires-Dist: pytest-enabler (>=1.0.1) ; extra == 'testing' -Requires-Dist: pytest-virtualenv ; extra == 'testing' -Requires-Dist: pytest-black (>=0.3.7) ; (platform_python_implementation != "PyPy" and python_version < "3.10") and extra == 'testing' -Requires-Dist: pytest-mypy ; (platform_python_implementation != "PyPy" and python_version < "3.10") and extra == 'testing' - -.. image:: https://img.shields.io/pypi/v/pytest-runner.svg - :target: `PyPI link`_ - -.. image:: https://img.shields.io/pypi/pyversions/pytest-runner.svg - :target: `PyPI link`_ - -.. _PyPI link: https://pypi.org/project/pytest-runner - -.. image:: https://github.com/pytest-dev/pytest-runner/workflows/tests/badge.svg - :target: https://github.com/pytest-dev/pytest-runner/actions?query=workflow%3A%22tests%22 - :alt: tests - -.. image:: https://img.shields.io/badge/code%20style-black-000000.svg - :target: https://github.com/psf/black - :alt: Code style: Black - -.. .. image:: https://readthedocs.org/projects/skeleton/badge/?version=latest -.. :target: https://skeleton.readthedocs.io/en/latest/?badge=latest - -.. image:: https://img.shields.io/badge/skeleton-2021-informational - :target: https://blog.jaraco.com/skeleton - -.. image:: https://tidelift.com/badges/package/pypi/pytest-runner - :target: https://tidelift.com/subscription/pkg/pypi-pytest-runner?utm_source=pypi-pytest-runner&utm_medium=readme - -Setup scripts can use pytest-runner to add setup.py test support for pytest -runner. - -Deprecation Notice -================== - -pytest-runner depends on deprecated features of setuptools and relies on features that break security -mechanisms in pip. For example 'setup_requires' and 'tests_require' bypass ``pip --require-hashes``. -See also `pypa/setuptools#1684 `_. - -It is recommended that you: - -- Remove ``'pytest-runner'`` from your ``setup_requires``, preferably removing the ``setup_requires`` option. -- Remove ``'pytest'`` and any other testing requirements from ``tests_require``, preferably removing the ``tests_requires`` option. -- Select a tool to bootstrap and then run tests such as tox. - -Usage -===== - -- Add 'pytest-runner' to your 'setup_requires'. Pin to '>=2.0,<3dev' (or - similar) to avoid pulling in incompatible versions. -- Include 'pytest' and any other testing requirements to 'tests_require'. -- Invoke tests with ``setup.py pytest``. -- Pass ``--index-url`` to have test requirements downloaded from an alternate - index URL (unnecessary if specified for easy_install in setup.cfg). -- Pass additional py.test command-line options using ``--addopts``. -- Set permanent options for the ``python setup.py pytest`` command (like ``index-url``) - in the ``[pytest]`` section of ``setup.cfg``. -- Set permanent options for the ``py.test`` run (like ``addopts`` or ``pep8ignore``) in the ``[pytest]`` - section of ``pytest.ini`` or ``tox.ini`` or put them in the ``[tool:pytest]`` - section of ``setup.cfg``. See `pytest issue 567 - `_. -- Optionally, set ``test=pytest`` in the ``[aliases]`` section of ``setup.cfg`` - to cause ``python setup.py test`` to invoke pytest. - -Example -======= - -The most simple usage looks like this in setup.py:: - - setup( - setup_requires=[ - 'pytest-runner', - ], - tests_require=[ - 'pytest', - ], - ) - -Additional dependencies require to run the tests (e.g. mock or pytest -plugins) may be added to tests_require and will be downloaded and -required by the session before invoking pytest. - -Follow `this search on github -`_ -for examples of real-world usage. - -Standalone Example -================== - -This technique is deprecated - if you have standalone scripts -you wish to invoke with dependencies, `use pip-run -`_. - -Although ``pytest-runner`` is typically used to add pytest test -runner support to maintained packages, ``pytest-runner`` may -also be used to create standalone tests. Consider `this example -failure `_, -reported in `jsonpickle #117 -`_ -or `this MongoDB test -`_ -demonstrating a technique that works even when dependencies -are required in the test. - -Either example file may be cloned or downloaded and simply run on -any system with Python and Setuptools. It will download the -specified dependencies and run the tests. Afterward, the the -cloned directory can be removed and with it all trace of -invoking the test. No other dependencies are needed and no -system configuration is altered. - -Then, anyone trying to replicate the failure can do so easily -and with all the power of pytest (rewritten assertions, -rich comparisons, interactive debugging, extensibility through -plugins, etc). - -As a result, the communication barrier for describing and -replicating failures is made almost trivially low. - -Considerations -============== - -Conditional Requirement ------------------------ - -Because it uses Setuptools setup_requires, pytest-runner will install itself -on every invocation of setup.py. In some cases, this causes delays for -invocations of setup.py that will never invoke pytest-runner. To help avoid -this contingency, consider requiring pytest-runner only when pytest -is invoked:: - - needs_pytest = {'pytest', 'test', 'ptr'}.intersection(sys.argv) - pytest_runner = ['pytest-runner'] if needs_pytest else [] - - # ... - - setup( - #... - setup_requires=[ - #... (other setup requirements) - ] + pytest_runner, - ) - -Security Contact -================ - -To report a security vulnerability, please use the -`Tidelift security contact `_. -Tidelift will coordinate the fix and disclosure. - - diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/RECORD b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/RECORD deleted file mode 100644 index 0bc8a63df..000000000 --- a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/RECORD +++ /dev/null @@ -1,7 +0,0 @@ -ptr.py,sha256=CYuzQ5QA6tYMxTWSdI_57mNJy1Oxv57P-C1SKxPG3Tk,6865 -pytest_runner-5.3.1.dist-info/LICENSE,sha256=2z8CRrH5J48VhFuZ_sR4uLUG63ZIeZNyL4xuJUKF-vg,1050 -pytest_runner-5.3.1.dist-info/METADATA,sha256=yRMz6PsJ2DI6mQFkizt5YbRFlFPPr7rWE5FjO735naw,6912 -pytest_runner-5.3.1.dist-info/WHEEL,sha256=OqRkF0eY5GHssMorFjlbTIq072vpHpF60fIQA6lS9xA,92 -pytest_runner-5.3.1.dist-info/entry_points.txt,sha256=JLlBw8SyLCUnYguY0hs5dVnA9dMbhuEVPnDjojJbXHw,59 -pytest_runner-5.3.1.dist-info/top_level.txt,sha256=DPzHbWlKG8yq8EOD5UgEvVNDWeJRPyimrwfShwV6Iuw,4 -pytest_runner-5.3.1.dist-info/RECORD,, diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/WHEEL b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/WHEEL deleted file mode 100644 index 385faab05..000000000 --- a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/WHEEL +++ /dev/null @@ -1,5 +0,0 @@ -Wheel-Version: 1.0 -Generator: bdist_wheel (0.36.2) -Root-Is-Purelib: true -Tag: py3-none-any - diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/entry_points.txt b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/entry_points.txt deleted file mode 100644 index 8e63e0e28..000000000 --- a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/entry_points.txt +++ /dev/null @@ -1,4 +0,0 @@ -[distutils.commands] -ptr = ptr:PyTest -pytest = ptr:PyTest - diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/requires.txt b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/requires.txt deleted file mode 100644 index 7b364f615..000000000 --- a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/requires.txt +++ /dev/null @@ -1,15 +0,0 @@ - -[docs] -jaraco.packaging>=8.2 -rst.linker>=1.9 -sphinx - -[testing] -pytest-black>=0.3.7 -pytest-checkdocs>=2.4 -pytest-cov -pytest-enabler>=1.0.1 -pytest-flake8 -pytest-mypy -pytest-virtualenv -pytest>=4.6 diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/top_level.txt b/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/top_level.txt deleted file mode 100644 index e9148ae38..000000000 --- a/.eggs/pytest_runner-5.3.1-py3.8.egg/EGG-INFO/top_level.txt +++ /dev/null @@ -1 +0,0 @@ -ptr diff --git a/.eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py b/.eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py deleted file mode 100644 index cf45e68ab..000000000 --- a/.eggs/pytest_runner-5.3.1-py3.8.egg/ptr.py +++ /dev/null @@ -1,222 +0,0 @@ -""" -Implementation -""" - -import os as _os -import shlex as _shlex -import contextlib as _contextlib -import sys as _sys -import operator as _operator -import itertools as _itertools -import warnings as _warnings - -try: - # ensure that map has the same meaning on Python 2 - from future_builtins import map -except ImportError: - pass - -import pkg_resources -import setuptools.command.test as orig -from setuptools import Distribution - - -@_contextlib.contextmanager -def _save_argv(repl=None): - saved = _sys.argv[:] - if repl is not None: - _sys.argv[:] = repl - try: - yield saved - finally: - _sys.argv[:] = saved - - -class CustomizedDist(Distribution): - - allow_hosts = None - index_url = None - - def fetch_build_egg(self, req): - """Specialized version of Distribution.fetch_build_egg - that respects respects allow_hosts and index_url.""" - from setuptools.command.easy_install import easy_install - - dist = Distribution({'script_args': ['easy_install']}) - dist.parse_config_files() - opts = dist.get_option_dict('easy_install') - keep = ( - 'find_links', - 'site_dirs', - 'index_url', - 'optimize', - 'site_dirs', - 'allow_hosts', - ) - for key in list(opts): - if key not in keep: - del opts[key] # don't use any other settings - if self.dependency_links: - links = self.dependency_links[:] - if 'find_links' in opts: - links = opts['find_links'][1].split() + links - opts['find_links'] = ('setup', links) - if self.allow_hosts: - opts['allow_hosts'] = ('test', self.allow_hosts) - if self.index_url: - opts['index_url'] = ('test', self.index_url) - install_dir_func = getattr(self, 'get_egg_cache_dir', _os.getcwd) - install_dir = install_dir_func() - cmd = easy_install( - dist, - args=["x"], - install_dir=install_dir, - exclude_scripts=True, - always_copy=False, - build_directory=None, - editable=False, - upgrade=False, - multi_version=True, - no_report=True, - user=False, - ) - cmd.ensure_finalized() - return cmd.easy_install(req) - - -class PyTest(orig.test): - """ - >>> import setuptools - >>> dist = setuptools.Distribution() - >>> cmd = PyTest(dist) - """ - - user_options = [ - ('extras', None, "Install (all) setuptools extras when running tests"), - ( - 'index-url=', - None, - "Specify an index url from which to retrieve " "dependencies", - ), - ( - 'allow-hosts=', - None, - "Whitelist of comma-separated hosts to allow " - "when retrieving dependencies", - ), - ( - 'addopts=', - None, - "Additional options to be passed verbatim to the " "pytest runner", - ), - ] - - def initialize_options(self): - self.extras = False - self.index_url = None - self.allow_hosts = None - self.addopts = [] - self.ensure_setuptools_version() - - @staticmethod - def ensure_setuptools_version(): - """ - Due to the fact that pytest-runner is often required (via - setup-requires directive) by toolchains that never invoke - it (i.e. they're only installing the package, not testing it), - instead of declaring the dependency in the package - metadata, assert the requirement at run time. - """ - pkg_resources.require('setuptools>=27.3') - - def finalize_options(self): - if self.addopts: - self.addopts = _shlex.split(self.addopts) - - @staticmethod - def marker_passes(marker): - """ - Given an environment marker, return True if the marker is valid - and matches this environment. - """ - return ( - not marker - or not pkg_resources.invalid_marker(marker) - and pkg_resources.evaluate_marker(marker) - ) - - def install_dists(self, dist): - """ - Extend install_dists to include extras support - """ - return _itertools.chain( - orig.test.install_dists(dist), self.install_extra_dists(dist) - ) - - def install_extra_dists(self, dist): - """ - Install extras that are indicated by markers or - install all extras if '--extras' is indicated. - """ - extras_require = dist.extras_require or {} - - spec_extras = ( - (spec.partition(':'), reqs) for spec, reqs in extras_require.items() - ) - matching_extras = ( - reqs - for (name, sep, marker), reqs in spec_extras - # include unnamed extras or all if self.extras indicated - if (not name or self.extras) - # never include extras that fail to pass marker eval - and self.marker_passes(marker) - ) - results = list(map(dist.fetch_build_eggs, matching_extras)) - return _itertools.chain.from_iterable(results) - - @staticmethod - def _warn_old_setuptools(): - msg = ( - "pytest-runner will stop working on this version of setuptools; " - "please upgrade to setuptools 30.4 or later or pin to " - "pytest-runner < 5." - ) - ver_str = pkg_resources.get_distribution('setuptools').version - ver = pkg_resources.parse_version(ver_str) - if ver < pkg_resources.parse_version('30.4'): - _warnings.warn(msg) - - def run(self): - """ - Override run to ensure requirements are available in this session (but - don't install them anywhere). - """ - self._warn_old_setuptools() - dist = CustomizedDist() - for attr in 'allow_hosts index_url'.split(): - setattr(dist, attr, getattr(self, attr)) - for attr in ( - 'dependency_links install_requires ' 'tests_require extras_require ' - ).split(): - setattr(dist, attr, getattr(self.distribution, attr)) - installed_dists = self.install_dists(dist) - if self.dry_run: - self.announce('skipping tests (dry run)') - return - paths = map(_operator.attrgetter('location'), installed_dists) - with self.paths_on_pythonpath(paths): - with self.project_on_sys_path(): - return self.run_tests() - - @property - def _argv(self): - return ['pytest'] + self.addopts - - def run_tests(self): - """ - Invoke pytest, replacing argv. Return result code. - """ - with _save_argv(_sys.argv[:1] + self.addopts): - result_code = __import__('pytest').main() - if result_code: - raise SystemExit(result_code) diff --git a/.gitignore b/.gitignore index e11bb5fde..3fd97aefb 100644 --- a/.gitignore +++ b/.gitignore @@ -6,3 +6,5 @@ temp/ example_models/Si/models/GAP/* !example_models/Si/models/GAP/README .DS_Store +*.eggs +*.egg-info \ No newline at end of file diff --git a/README.md b/README.md index 44b5f0636..9ea84ac64 100644 --- a/README.md +++ b/README.md @@ -92,3 +92,14 @@ directory. This routine loads up a file called `bulk.xyz` from the same test dir (this is why the full path name of the `test.py` script has to be passed as the first argument), and calculates the Energy-Volume curve of that structure, and also computes the elastic constants. + +Install +------- + +To use `testingframework` as a module, go to the git_dir and run + +```bash +pip install -e . +``` + `-e` command ensures that changes to the scirpts will be kept up do date upon import. + Now utilities can be importes as `from testingframework.share.utilities` \ No newline at end of file diff --git a/testingframework.egg-info/PKG-INFO b/testingframework.egg-info/PKG-INFO deleted file mode 100644 index 429fe5c76..000000000 --- a/testingframework.egg-info/PKG-INFO +++ /dev/null @@ -1,104 +0,0 @@ -Metadata-Version: 1.0 -Name: testingframework -Version: 0.1.dev0 -Summary: Module for testing various interatomic potentials -Home-page: UNKNOWN -Author: Libatoms -Author-email: UNKNOWN -License: UNKNOWN -Description: Testing Framework for atomistic models - ====================================== - - Live demo: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/libAtoms/testing-framework/public?filepath=examples%2Fdemo.ipynb) - - The purpose of this repository is to aid the testing of a large number - of interatomic potentials for a variety of systems (materials or - molecules). It uses the [Atomic Simulation Environment (ASE)](https://gitlab.com/ase/ase) to glue - things together. Although the relevant tests might differ between - different systems, there are a lot of commonalities, e.g. calculating - response of various crystal phases to deformation, or the evaluation - of a series of test configurations. Coding up the tests in a - model-agnostic way ensures that exactly the same tests are being - performed for different models. - - - Structure of the framework - -------------------------- - - The following subdirectories comprise the testing framework: - - - `share` : routines that are frequently used in many different - tests, e.g. relaxation of geometry, calculation of E-V curves, - energy and force evaluations for a series of configurations - - `scripts` : top level scripts that are used to initiate tests - - `tests` : this is where the actual test routines are specified, - different systems (e.g. materials) each having their own - subdirectory - - Any interatomic potential that can be instantiated as an ASE - calculator can be tested. The potential models (each in its own - directory) are kept in a directory structure separate from the - testing-framework structure above. Examples are given under the - `example_run_dir` directory. Here the first level subdirectories specify - the test-system, and under each are `models` and `run_dir` subdirectories, - the former contains the different potentials, the latter is where - the tests are actually run and the test results appear. The test-system - is indicated to the test scripts using the `-s` option. The `models` directory - can be kept elsewhere and its location specified via an option. The test-system - label is used to generate unique file names and directories when the - tests are run. - - Running tests - ------------- - - The following is an example of how tests are run. Here the test-system - is called `CSiGe`, the model is `Tersoff` and the test is `bulk_Si_diamond`. - - - ``` - cd testing-framework/example_run_dir/CSiGe/run_dir - ../../../scripts/run-model-test.py -s CSiGe Tersoff bulk_Si_diamond - ``` - - This will produce three things: - - - The result of the test, in - `CSiGe-model-Tersoff-test-bulk_Si_diamond-properties.json` - - The log of the standard output during the test in - `CSiGe-model-Tersoff-test-bulk_Si_diamond.txt` - - A directory called `run_CSiGe-model-Tersoff-test-bulk_Si_diamond` in - which the intermediate files generated during the test are kept, to - aid debugging - - Running the same test again will first check to see if the `.json` - file exists, and if it does, the corresponding test is skipped. Some tests - are conditional on others (such as bulk tests) having been run already, if they exit with such - an error, just rerun them again once the prerequisite tests have run. - - The `run-all.py` script will find all tests and all models under a - given system and run all those without `.json` files present in the - `run_dir`. - - - Specification of a model - ------------------------ - - An interatomic potential model is specified by a `model.py` file, - which has to instantiate an ASE Calculator with the variable `calculator` - and give a label to it in the variable `name`. - - Specification of a test - ----------------------- - - Every test has to be called `test.py` and has to create a dictionary in a variable `properties`, and can be as simple as one line, e.g. - ``` - properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') - ``` - - This one above is using the `do_lattice` function from the `share` - directory. This routine loads up a file called `bulk.xyz` from the same test directory - (this is why the full path name of the `test.py` script has to be - passed as the first argument), and calculates the Energy-Volume curve - of that structure, and also computes the elastic constants. - -Platform: UNKNOWN diff --git a/testingframework.egg-info/SOURCES.txt b/testingframework.egg-info/SOURCES.txt deleted file mode 100644 index f500ae854..000000000 --- a/testingframework.egg-info/SOURCES.txt +++ /dev/null @@ -1,7 +0,0 @@ -README.md -setup.py -testingframework.egg-info/PKG-INFO -testingframework.egg-info/SOURCES.txt -testingframework.egg-info/dependency_links.txt -testingframework.egg-info/requires.txt -testingframework.egg-info/top_level.txt \ No newline at end of file diff --git a/testingframework.egg-info/dependency_links.txt b/testingframework.egg-info/dependency_links.txt deleted file mode 100644 index 8b1378917..000000000 --- a/testingframework.egg-info/dependency_links.txt +++ /dev/null @@ -1 +0,0 @@ - diff --git a/testingframework.egg-info/requires.txt b/testingframework.egg-info/requires.txt deleted file mode 100644 index 6c8ad8dbd..000000000 --- a/testingframework.egg-info/requires.txt +++ /dev/null @@ -1,5 +0,0 @@ -scipy -numpy -matplotlib -pandas>=0.21.0 -scipy diff --git a/testingframework.egg-info/top_level.txt b/testingframework.egg-info/top_level.txt deleted file mode 100644 index 8b1378917..000000000 --- a/testingframework.egg-info/top_level.txt +++ /dev/null @@ -1 +0,0 @@ - From 57bb1d215cac75dc451b9dbd98360d06d6821c7d Mon Sep 17 00:00:00 2001 From: Lars Schaaf <7270605-LarsSchaaf@users.noreply.gitlab.com> Date: Mon, 12 Jul 2021 09:55:17 +0100 Subject: [PATCH 4/4] Formatting: formatted all files using black + updated README.md --- README.md | 15 +- .../3BPA/models/ANI_1200K/model.py | 16 +- .../3BPA/models/ANI_300K/model.py | 17 +- .../3BPA/models/ANI_600K/model.py | 17 +- .../3BPA/models/ANI_orig/model.py | 12 +- .../example_models/CH4/models/ANI/model.py | 10 +- .../example_models/CSiGe/models/SW/model.py | 8 +- .../CSiGe/models/Tersoff/model.py | 9 +- .../example_models/CSiGe/models/VASP/model.py | 58 ++- .../Si/models/ACE_B8_N4_18_lap_1.1/model.py | 2 +- .../Si/models/CASTEP_ASE/model.py | 41 +- .../models/pACE_B8_N4_18_07_lap_1.1/model.py | 10 +- .../pACE_B8_N4_18_07_lap_dia_1.1/model.py | 10 +- .../pACE_B8_N4_18_07_lap_dia_1.2/model.py | 10 +- .../SiC/models/Tersoff/model.py | 2 +- .../SiC/models/TersoffScr/model.py | 2 +- .../SiC/models/Tersoff_quippy/model.py | 9 +- .../model.py | 2 +- .../example_models/V/models/EAM/model.py | 8 +- testingframework/scripts/analyze_Bain_path.py | 53 +- testingframework/scripts/analyze_RSS.py | 65 ++- .../scripts/analyze_RSS_random.py | 26 +- testingframework/scripts/analyze_bar_plot.py | 99 ++-- testingframework/scripts/analyze_bulks.py | 181 +++++-- .../scripts/analyze_chemical_order.py | 89 +++- testingframework/scripts/analyze_decoh.py | 96 ++-- testingframework/scripts/analyze_phonon.py | 178 ++++--- .../scripts/analyze_phonon_bulks.py | 174 ++++--- .../scripts/analyze_phonon_bulks_paper.py | 158 +++--- testingframework/scripts/analyze_phonons.py | 184 ++++--- .../scripts/analyze_point_defects.py | 100 ++-- testingframework/scripts/analyze_qha.py | 69 ++- testingframework/scripts/analyze_surfaces.py | 66 ++- testingframework/scripts/analyze_utils.py | 164 +++++-- .../scripts/multicomponent_mu_range.py | 100 ++-- testingframework/scripts/run-all.py | 205 +++++--- testingframework/scripts/run-model-test.py | 138 ++++-- testingframework/share/Bain_path.py | 49 +- testingframework/share/RSS.py | 17 +- testingframework/share/antisite.py | 106 +++- testingframework/share/find_voids.py | 34 +- testingframework/share/interstitial.py | 222 +++++++-- testingframework/share/lattice.py | 456 ++++++++++++------ testingframework/share/phonons.py | 56 ++- testingframework/share/rdf.py | 143 ++++-- testingframework/share/surface.py | 47 +- testingframework/share/utilities.py | 352 ++++++++++---- testingframework/share/utilities_old.py | 273 +++++++---- testingframework/share/vacancy.py | 170 +++++-- testingframework/tests/Al/RSS/test.py | 5 +- testingframework/tests/B/bulk_B_aB12/test.py | 2 +- testingframework/tests/B/bulk_B_aGa/test.py | 4 +- testingframework/tests/B/bulk_B_gB28/test.py | 4 +- .../test.py | 4 +- .../B/point_defect_B_aB12_vacancy/test.py | 4 +- .../tests/CH4/atomisation/test.py | 11 +- .../tests/CSiGe/bulk_C_diamond/test.py | 2 +- .../tests/CSiGe/bulk_GeC_zincblende/test.py | 2 +- .../tests/CSiGe/bulk_Ge_diamond/test.py | 2 +- .../tests/CSiGe/bulk_SiC_zincblende/test.py | 2 +- .../tests/CSiGe/bulk_SiGeC_zincblende/test.py | 2 +- .../tests/CSiGe/bulk_SiGe_zincblende/test.py | 2 +- .../tests/CSiGe/bulk_Si_diamond/test.py | 2 +- .../tests/CSiGe/vacancy_Ge_diamond/test.py | 4 +- .../CSiGe/vacancy_SiC_zincblende/test.py | 4 +- .../CSiGe/vacancy_SiGeC_zincblende/test.py | 4 +- .../tests/CSiGe/vacancy_Si_diamond/test.py | 4 +- .../GeSbTe/Ge_diamond_compression/test.py | 37 +- .../GeSbTe/bulk_Ge2Sb2Te5_P1_Kooi/test.py | 4 +- .../tests/GeSbTe/bulk_GeTe_Fm-3m/test.py | 2 +- .../tests/GeSbTe/bulk_GeTe_R3m/test.py | 4 +- .../tests/GeSbTe/bulk_Ge_diamond/test.py | 2 +- .../tests/GeSbTe/bulk_Sb2Te3_R-3m/test.py | 4 +- .../tests/GeSbTe/bulk_Sb2Te_P-3m1/test.py | 4 +- .../tests/GeSbTe/bulk_Sb_alpha-As/test.py | 4 +- .../tests/GeSbTe/bulk_Te_C2_slash_m/test.py | 4 +- .../tests/GeSbTe/bulk_Te_P3_121/test.py | 4 +- .../tests/GeSbTe/bulk_Te_Pm3m/test.py | 2 +- .../tests/GeSbTe/bulk_Te_Pmcm/test.py | 4 +- .../GeSbTe/chemical_order_GeTe_Fm-3m/test.py | 35 +- .../GeSbTe/chemical_order_GeTe_R3m/test.py | 55 ++- .../tests/Li/phonon_bulks/test.py | 4 +- testingframework/tests/P/EFV_test/test.py | 13 +- .../tests/P/Hittorf_exfoliation/test.py | 11 +- .../tests/P/P4_scans/make_scans.py | 65 ++- testingframework/tests/P/P4_scans/test.py | 10 +- .../tests/P/black_exfoliation/test.py | 4 +- testingframework/tests/P/bulk_Hittorf/test.py | 4 +- testingframework/tests/P/bulk_betaP4/test.py | 4 +- testingframework/tests/P/bulk_black/test.py | 4 +- .../tests/P/bulk_black_primitive/test.py | 4 +- testingframework/tests/P/bulk_fibrous/test.py | 4 +- .../tests/P/bulk_phosphorene/test.py | 4 +- testingframework/tests/P/dimer/test.py | 4 +- testingframework/tests/P/phonons/test.py | 6 +- testingframework/tests/Si/RSS/test.py | 5 +- testingframework/tests/Si/bulk_Si_bc8/test.py | 2 +- testingframework/tests/Si/bulk_Si_bcc/test.py | 2 +- .../tests/Si/bulk_Si_beta-Sn/test.py | 4 +- .../tests/Si/bulk_Si_diamond/test.py | 2 +- testingframework/tests/Si/bulk_Si_fcc/test.py | 2 +- testingframework/tests/Si/bulk_Si_hcp/test.py | 4 +- .../tests/Si/bulk_Si_hcp_sf/test.py | 4 +- .../Si/bulk_Si_hexagonal_diamond/test.py | 4 +- .../tests/Si/bulk_Si_simple_hexagonal/test.py | 4 +- .../tests/Si/bulk_Si_st12/test.py | 4 +- .../tests/Si/phonon_bulks/test.py | 2 +- .../test.py | 46 +- .../test_old.py | 4 +- .../test.py | 4 +- .../test.py | 4 +- .../point_defect_Si_diamond_vacancy/test.py | 4 +- testingframework/tests/Si/qha_diamond/test.py | 187 ++++--- .../surface-decohesion-100-unrelaxed/test.py | 31 +- .../surface-decohesion-110-unrelaxed/test.py | 49 +- .../surface-decohesion-111-unrelaxed/test.py | 40 +- .../Si/surface-energy-110-relaxed/test.py | 73 +-- .../tests/Si/surface_Si_diamond_110/test.py | 77 +-- testingframework/tests/SiC/bulk_15R/test.py | 2 +- testingframework/tests/SiC/bulk_19H/test.py | 2 +- testingframework/tests/SiC/bulk_2H/test.py | 2 +- testingframework/tests/SiC/bulk_3C/test.py | 2 +- testingframework/tests/SiC/bulk_4H/test.py | 2 +- testingframework/tests/SiC/bulk_6H/test.py | 4 +- .../tests/SiC/bulk_cesiumchloride/test.py | 2 +- .../tests/SiC/bulk_rocksalt/test.py | 2 +- testingframework/tests/Ti/bulk_Ti_bcc/test.py | 2 +- testingframework/tests/Ti/bulk_Ti_hcp/test.py | 4 +- .../tests/Ti/bulk_Ti_omega/test.py | 4 +- .../Ti/point_defect_Ti_hcp_vacancy/test.py | 4 +- .../tests/TiAl/bulk_Al_fcc/test.py | 2 +- .../tests/TiAl/bulk_Ti3Al/test.py | 4 +- testingframework/tests/TiAl/bulk_TiAl/test.py | 2 +- .../tests/TiAl/bulk_TiAl3/test.py | 4 +- .../tests/TiAl/bulk_Ti_bcc/test.py | 2 +- .../tests/TiAl/bulk_Ti_hcp/test.py | 4 +- .../tests/TiAlV/bulk_TiAlV_bcc/test.py | 2 +- .../tests/TiAlV/bulk_TiAlV_hcp/test.py | 2 +- testingframework/tests/V/bulk_V_bcc/test.py | 2 +- version.py | 2 +- 140 files changed, 3604 insertions(+), 1710 deletions(-) diff --git a/README.md b/README.md index 9ea84ac64..7ce7eab77 100644 --- a/README.md +++ b/README.md @@ -102,4 +102,17 @@ To use `testingframework` as a module, go to the git_dir and run pip install -e . ``` `-e` command ensures that changes to the scirpts will be kept up do date upon import. - Now utilities can be importes as `from testingframework.share.utilities` \ No newline at end of file + Now utilities can be importes as `from testingframework.share.utilities` + + +Formatting +---------- + +The git repo is formatted using `black`. Install `black` using +```bash +pip install black +# or +conda install -c conda-forge black +``` + +To [use black](https://www.freecodecamp.org/news/auto-format-your-python-code-with-black/) simpy do: `black file_to_format.py` or use `black *` to format whole direcotries, or whole repository. The easiest way to use black is by integrating it into your favorite ediotr: [for VS Code](https://dev.to/adamlombard/how-to-use-the-black-python-code-formatter-in-vscode-3lo0), [for Jupyter Noteooks](https://github.com/drillan/jupyter-black). \ No newline at end of file diff --git a/testingframework/example_models/3BPA/models/ANI_1200K/model.py b/testingframework/example_models/3BPA/models/ANI_1200K/model.py index ddbffe1c3..9c491f5e0 100644 --- a/testingframework/example_models/3BPA/models/ANI_1200K/model.py +++ b/testingframework/example_models/3BPA/models/ANI_1200K/model.py @@ -1,4 +1,4 @@ -# ANI model fitted on 1200K configs +# ANI model fitted on 1200K configs import torch from torchani.neurochem import load_model @@ -12,20 +12,20 @@ # named `calculator`, which should be an instance of the ase.calculator.Calculator, # a subclass of this, or a compatible class implementing the calculator interface. -device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') +device = torch.device("cuda" if torch.cuda.is_available() else "cpu") model_dir = os.path.dirname(os.path.realpath(__file__)) -species_order = ['H', 'C', 'N', 'O'] -const_file = os.path.join(model_dir, '../ANI_common/rHCNO-5.2R_16-3.5A_a4-8.params') +species_order = ["H", "C", "N", "O"] +const_file = os.path.join(model_dir, "../ANI_common/rHCNO-5.2R_16-3.5A_a4-8.params") consts = torchani.neurochem.Constants(const_file) aev_computer = AEVComputer(**consts) -energy_shifter = load_sae(os.path.join(model_dir, '../ANI_common/sae_linfit.dat')) +energy_shifter = load_sae(os.path.join(model_dir, "../ANI_common/sae_linfit.dat")) -nn = load_model(consts.species, os.path.join(model_dir, '../ANI_common')) -nn.load_state_dict(torch.load(os.path.join(model_dir, 'model1200EF_pre_1_best.pt'))) +nn = load_model(consts.species, os.path.join(model_dir, "../ANI_common")) +nn.load_state_dict(torch.load(os.path.join(model_dir, "model1200EF_pre_1_best.pt"))) model_trained = Sequential(aev_computer, nn, energy_shifter).to(device) calculator = Calculator(species=species_order, model=model_trained) -name = 'ANI_1200K' +name = "ANI_1200K" diff --git a/testingframework/example_models/3BPA/models/ANI_300K/model.py b/testingframework/example_models/3BPA/models/ANI_300K/model.py index 25a001ba9..3a87de700 100644 --- a/testingframework/example_models/3BPA/models/ANI_300K/model.py +++ b/testingframework/example_models/3BPA/models/ANI_300K/model.py @@ -1,4 +1,4 @@ -# ANI model fitted on 300K configs +# ANI model fitted on 300K configs import torch from torchani.neurochem import load_model @@ -12,21 +12,20 @@ # named `calculator`, which should be an instance of the ase.calculator.Calculator, # a subclass of this, or a compatible class implementing the calculator interface. -device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') +device = torch.device("cuda" if torch.cuda.is_available() else "cpu") model_dir = os.path.dirname(os.path.realpath(__file__)) -species_order = ['H', 'C', 'N', 'O'] -const_file = os.path.join(model_dir, '../ANI_common/rHCNO-5.2R_16-3.5A_a4-8.params') +species_order = ["H", "C", "N", "O"] +const_file = os.path.join(model_dir, "../ANI_common/rHCNO-5.2R_16-3.5A_a4-8.params") consts = torchani.neurochem.Constants(const_file) aev_computer = AEVComputer(**consts) -energy_shifter = load_sae(os.path.join(model_dir, '../ANI_common/sae_linfit.dat')) +energy_shifter = load_sae(os.path.join(model_dir, "../ANI_common/sae_linfit.dat")) - -nn = load_model(consts.species, os.path.join(model_dir, '../ANI_common')) -nn.load_state_dict(torch.load(os.path.join(model_dir, 'model300EF_pre_2_best.pt'))) +nn = load_model(consts.species, os.path.join(model_dir, "../ANI_common")) +nn.load_state_dict(torch.load(os.path.join(model_dir, "model300EF_pre_2_best.pt"))) model_trained = Sequential(aev_computer, nn, energy_shifter).to(device) calculator = Calculator(species=species_order, model=model_trained) -name = 'ANI_300K' +name = "ANI_300K" diff --git a/testingframework/example_models/3BPA/models/ANI_600K/model.py b/testingframework/example_models/3BPA/models/ANI_600K/model.py index ea43a255e..da0652e8c 100644 --- a/testingframework/example_models/3BPA/models/ANI_600K/model.py +++ b/testingframework/example_models/3BPA/models/ANI_600K/model.py @@ -1,4 +1,4 @@ -# ANI model fitted on 600K configs +# ANI model fitted on 600K configs import torch from torchani.neurochem import load_model @@ -7,24 +7,25 @@ from torchani.neurochem import load_sae from torchani.nn import Sequential import os + # A module defining a module needs to define only one variable, # named `calculator`, which should be an instance of the ase.calculator.Calculator, # a subclass of this, or a compatible class implementing the calculator interface. -device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') +device = torch.device("cuda" if torch.cuda.is_available() else "cpu") model_dir = os.path.dirname(os.path.realpath(__file__)) -species_order = ['H', 'C', 'N', 'O'] -const_file = os.path.join(model_dir, '../ANI_common/rHCNO-5.2R_16-3.5A_a4-8.params') +species_order = ["H", "C", "N", "O"] +const_file = os.path.join(model_dir, "../ANI_common/rHCNO-5.2R_16-3.5A_a4-8.params") consts = torchani.neurochem.Constants(const_file) aev_computer = AEVComputer(**consts) -energy_shifter = load_sae(os.path.join(model_dir, '../ANI_common/sae_linfit.dat')) +energy_shifter = load_sae(os.path.join(model_dir, "../ANI_common/sae_linfit.dat")) -nn = load_model(consts.species, os.path.join(model_dir, '../ANI_common')) -nn.load_state_dict(torch.load(os.path.join(model_dir, 'model600EF_pre_1_best.pt'))) +nn = load_model(consts.species, os.path.join(model_dir, "../ANI_common")) +nn.load_state_dict(torch.load(os.path.join(model_dir, "model600EF_pre_1_best.pt"))) model_trained = Sequential(aev_computer, nn, energy_shifter).to(device) calculator = Calculator(species=species_order, model=model_trained) -name = 'ANI_600K' +name = "ANI_600K" diff --git a/testingframework/example_models/3BPA/models/ANI_orig/model.py b/testingframework/example_models/3BPA/models/ANI_orig/model.py index 8fc4e57ed..a8782c44b 100644 --- a/testingframework/example_models/3BPA/models/ANI_orig/model.py +++ b/testingframework/example_models/3BPA/models/ANI_orig/model.py @@ -12,19 +12,19 @@ # named `calculator`, which should be an instance of the ase.calculator.Calculator, # a subclass of this, or a compatible class implementing the calculator interface. -device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') +device = torch.device("cuda" if torch.cuda.is_available() else "cpu") model_dir = os.path.dirname(os.path.realpath(__file__)) -species_order = ['H', 'C', 'N', 'O'] -const_file = os.path.join(model_dir, '../ANI_common/rHCNO-5.2R_16-3.5A_a4-8.params') +species_order = ["H", "C", "N", "O"] +const_file = os.path.join(model_dir, "../ANI_common/rHCNO-5.2R_16-3.5A_a4-8.params") consts = torchani.neurochem.Constants(const_file) aev_computer = AEVComputer(**consts) -energy_shifter = load_sae(os.path.join(model_dir, '../ANI_common/sae_linfit.dat')) +energy_shifter = load_sae(os.path.join(model_dir, "../ANI_common/sae_linfit.dat")) -nn = load_model(consts.species, os.path.join(model_dir, '../ANI_common')) +nn = load_model(consts.species, os.path.join(model_dir, "../ANI_common")) model_trained = Sequential(aev_computer, nn, energy_shifter).to(device) calculator = Calculator(species=species_order, model=model_trained) -name = 'ANI_orig' +name = "ANI_orig" diff --git a/testingframework/example_models/CH4/models/ANI/model.py b/testingframework/example_models/CH4/models/ANI/model.py index 9a175a19a..6fb783c8f 100644 --- a/testingframework/example_models/CH4/models/ANI/model.py +++ b/testingframework/example_models/CH4/models/ANI/model.py @@ -18,13 +18,13 @@ model_dir = os.path.dirname(os.path.realpath(__file__)) -device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') +device = torch.device("cuda" if torch.cuda.is_available() else "cpu") -species_order = ['H', 'C', 'N', 'O'] -const_file = os.path.join(model_dir,'rHCNO-5.2R_16-3.5A_a4-8.params') +species_order = ["H", "C", "N", "O"] +const_file = os.path.join(model_dir, "rHCNO-5.2R_16-3.5A_a4-8.params") consts = torchani.neurochem.Constants(const_file) aev_computer = AEVComputer(**consts) -energy_shifter = load_sae(os.path.join(model_dir,'sae_linfit.dat')) +energy_shifter = load_sae(os.path.join(model_dir, "sae_linfit.dat")) nn = load_model(consts.species, model_dir) @@ -32,4 +32,4 @@ calculator = Calculator(species=species_order, model=model_trained) -name = 'ANI' +name = "ANI" diff --git a/testingframework/example_models/CSiGe/models/SW/model.py b/testingframework/example_models/CSiGe/models/SW/model.py index 9dd29ba2a..0d3a1f634 100644 --- a/testingframework/example_models/CSiGe/models/SW/model.py +++ b/testingframework/example_models/CSiGe/models/SW/model.py @@ -1,14 +1,16 @@ # Model for Stillinger-Weber with original parameters for Si (Z=14) from quippy.potential import Potential -from testingframework.share.utilities import path_of_file +from testingframework.share.utilities import path_of_file # A module defining a module needs to define only one variable, # named `calculator`, which should be an instance of the ase.calculator.Calculator, # a subclass of this, or a compatible class implementing the calculator interface. -calculator = Potential('IP SW', param_filename=(path_of_file(__file__)+"/ip.parms.SW.xml")) +calculator = Potential( + "IP SW", param_filename=(path_of_file(__file__) + "/ip.parms.SW.xml") +) no_checkpoint = True -name = 'SW' +name = "SW" diff --git a/testingframework/example_models/CSiGe/models/Tersoff/model.py b/testingframework/example_models/CSiGe/models/Tersoff/model.py index f759fac83..945bf51da 100644 --- a/testingframework/example_models/CSiGe/models/Tersoff/model.py +++ b/testingframework/example_models/CSiGe/models/Tersoff/model.py @@ -6,7 +6,9 @@ # named `calculator`, which should be an instance of the ase.calculator.Calculator, # a subclass of this, or a compatible class implementing the calculator interface. -calculator = Potential('IP Tersoff', param_str=""" +calculator = Potential( + "IP Tersoff", + param_str=""" Tersoff, Phys. Rev. B v 39, p 5566 (1989) -""") +""", +) no_checkpoint = True -name = 'Tersoff' +name = "Tersoff" diff --git a/testingframework/example_models/CSiGe/models/VASP/model.py b/testingframework/example_models/CSiGe/models/VASP/model.py index aea9d3ccf..f5a23fe62 100644 --- a/testingframework/example_models/CSiGe/models/VASP/model.py +++ b/testingframework/example_models/CSiGe/models/VASP/model.py @@ -5,48 +5,60 @@ from ase.calculators.vasp import Vasp2 -mydir=os.path.abspath(os.path.dirname(__file__)) +mydir = os.path.abspath(os.path.dirname(__file__)) # assume PAWs are saved in mydir/potpaw_PBE//POTCAR # note that different XC functionals may lead to potpaw_PBE/ replaced with another directory # see Vasp2 calculator for details -os.environ["VASP_PP_PATH"]=mydir +os.environ["VASP_PP_PATH"] = mydir # VASP KSPACING units -kspacing_value=0.15 +kspacing_value = 0.15 # keywords related to this model (except k-points, which are handled separately) -vasp_keywords = { 'encut' : 238.0, 'xc' : 'PBE', 'ismear' : 0, 'sigma' : 0.05, - 'nelm' : 150, 'algo' : 'normal', 'amix' : 0.03, 'bmix' : 0.01 } +vasp_keywords = { + "encut": 238.0, + "xc": "PBE", + "ismear": 0, + "sigma": 0.05, + "nelm": 150, + "algo": "normal", + "amix": 0.03, + "bmix": 0.01, +} # keywords related to accuracy -vasp_keywords.update( { 'ediff' : 1.0e-8, 'prec' : 'Accurate', 'addgrid' : True, 'lreal' : False } ) +vasp_keywords.update( + {"ediff": 1.0e-8, "prec": "Accurate", "addgrid": True, "lreal": False} +) # keywords that should always be there -vasp_keywords.update( { 'ignore_constraints' : True, 'isif' : 3, 'isym' : 0 } ) +vasp_keywords.update({"ignore_constraints": True, "isif": 3, "isym": 0}) # keywords related to parallelism. Setting ncore sensibly is important for efficiency -vasp_keywords.update( { 'lscalapack' : False, 'lplane' : False, 'kpar' : 8, - 'ncore' : os.environ["VASP_NCORE"] } ) +vasp_keywords.update( + {"lscalapack": False, "lplane": False, "kpar": 8, "ncore": os.environ["VASP_NCORE"]} +) # wipe restart files (when going to new atoms object) so VASP isn't confused # see vasp2_set_atoms() below def wipe_restart(directory): try: - os.unlink(os.path.join(directory,"WAVECAR")) - sys.stderr.write("wiped {}\n".format(os.path.join(directory,"WAVECAR"))) + os.unlink(os.path.join(directory, "WAVECAR")) + sys.stderr.write("wiped {}\n".format(os.path.join(directory, "WAVECAR"))) except FileNotFoundError: pass try: - os.unlink(os.path.join(directory,"CHGCAR")) - sys.stderr.write("wiped {}\n".format(os.path.join(directory,"CHGCAR"))) + os.unlink(os.path.join(directory, "CHGCAR")) + sys.stderr.write("wiped {}\n".format(os.path.join(directory, "CHGCAR"))) except FileNotFoundError: pass + # default calculator to kspacing_value, gamma-centered -default_calculator = Vasp2(kspacing=kspacing_value,kgamma=True, **vasp_keywords) +default_calculator = Vasp2(kspacing=kspacing_value, kgamma=True, **vasp_keywords) calculator = default_calculator # wipe KPOINTS in case running in old dir and first run might be KSPACING based try: - os.unlink(os.path.join(calculator.directory,"KPOINTS")) + os.unlink(os.path.join(calculator.directory, "KPOINTS")) except FileNotFoundError: pass wipe_restart(calculator.directory) @@ -59,6 +71,8 @@ def vasp2_set_atoms(self, atoms): self.results = {} wipe_restart(self.directory) self.atoms = atoms.copy() + + Vasp2.set_atoms = vasp2_set_atoms # explicitly set number of k-points from now on using kspacing_value, still gamma-centered @@ -69,17 +83,23 @@ def fix_cell_dependence(at=None): if at is None: calculator = default_calculator try: - os.unlink(os.path.join(calculator.directory,"KPOINTS")) + os.unlink(os.path.join(calculator.directory, "KPOINTS")) except: pass print("fix_cell_dependence() going back to default") else: bz_cell = at.get_reciprocal_cell() - n_kpts = np.floor(np.linalg.norm(bz_cell,axis=1)*2.0*np.pi/kspacing_value).astype(int)+1 - print("fix_cell_dependence() got n_kpts", n_kpts,"from recip cell",bz_cell) + n_kpts = ( + np.floor( + np.linalg.norm(bz_cell, axis=1) * 2.0 * np.pi / kspacing_value + ).astype(int) + + 1 + ) + print("fix_cell_dependence() got n_kpts", n_kpts, "from recip cell", bz_cell) calculator = Vasp2(kpts=n_kpts, gamma=True, **vasp_keywords) + # want checkpointing, but broken now because of force_consistent # no_checkpoint = False no_checkpoint = True -name = 'VASP' +name = "VASP" diff --git a/testingframework/example_models/Si/models/ACE_B8_N4_18_lap_1.1/model.py b/testingframework/example_models/Si/models/ACE_B8_N4_18_lap_1.1/model.py index b780e5c03..5bf8229c4 100644 --- a/testingframework/example_models/Si/models/ACE_B8_N4_18_lap_1.1/model.py +++ b/testingframework/example_models/Si/models/ACE_B8_N4_18_lap_1.1/model.py @@ -3,7 +3,7 @@ import glob model_dir = os.path.dirname(os.path.realpath(__file__)) -pot_name = glob.glob(os.path.join(model_dir,"*.json"))[0] +pot_name = glob.glob(os.path.join(model_dir, "*.json"))[0] calculator = pyjulip.ACE(pot_name) diff --git a/testingframework/example_models/Si/models/CASTEP_ASE/model.py b/testingframework/example_models/Si/models/CASTEP_ASE/model.py index d8fb9c83c..054c38ee4 100644 --- a/testingframework/example_models/Si/models/CASTEP_ASE/model.py +++ b/testingframework/example_models/Si/models/CASTEP_ASE/model.py @@ -8,27 +8,30 @@ mpirun_args = "-n 16" castep = "castep.mpi" -os.environ['CASTEP_COMMAND'] = '{0} {1} {2}'.format(mpirun, mpirun_args, castep) +os.environ["CASTEP_COMMAND"] = "{0} {1} {2}".format(mpirun, mpirun_args, castep) no_checkpoint = True + def start(test_name): global calculator - calculator = Castep(directory=test_name, - cut_off_energy=250, - spin_polarized=False, - opt_strategy='speed', - xc_functional='PW91', - elec_energy_tol='0.0000001', - max_scf_cycles=250, - fix_occupancy=False, - calculate_stress=True, - finite_basis_corr='automatic', - smearing_width='0.05', - fine_grid_scale=4, - mixing_scheme='pulay', - mix_history_length=20, - num_dump_cycles=0, - kpoints_mp_spacing='0.030', # note that other values were used for some tests, e.g. 0.015 for bulk E(V), 0.07 for minimization of GAP amorphous structures, and perhaps some other variations - species_pot = ("Si","{}/Si_OTF.usp".format(model_abs_dir)), - perc_extra_bands=200) + calculator = Castep( + directory=test_name, + cut_off_energy=250, + spin_polarized=False, + opt_strategy="speed", + xc_functional="PW91", + elec_energy_tol="0.0000001", + max_scf_cycles=250, + fix_occupancy=False, + calculate_stress=True, + finite_basis_corr="automatic", + smearing_width="0.05", + fine_grid_scale=4, + mixing_scheme="pulay", + mix_history_length=20, + num_dump_cycles=0, + kpoints_mp_spacing="0.030", # note that other values were used for some tests, e.g. 0.015 for bulk E(V), 0.07 for minimization of GAP amorphous structures, and perhaps some other variations + species_pot=("Si", "{}/Si_OTF.usp".format(model_abs_dir)), + perc_extra_bands=200, + ) diff --git a/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_1.1/model.py b/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_1.1/model.py index a3ed235e1..611c6126c 100644 --- a/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_1.1/model.py +++ b/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_1.1/model.py @@ -1,17 +1,19 @@ import os from ase.calculators.lammpsrun import LAMMPS -os.environ["ASE_LAMMPSRUN_COMMAND"]="/Users/Cas/gits/lammps-ace/src/lmp_serial" +os.environ["ASE_LAMMPSRUN_COMMAND"] = "/Users/Cas/gits/lammps-ace/src/lmp_serial" model_dir = os.path.dirname(os.path.realpath(__file__)) -parameters = {'pair_style': 'pace', - 'pair_coeff': ['* * Si_B8_N4_18_07_rid_1.1_2B+ACE.ace Si']} +parameters = { + "pair_style": "pace", + "pair_coeff": ["* * Si_B8_N4_18_07_rid_1.1_2B+ACE.ace Si"], +} files = [os.path.join(model_dir, "Si_B8_N4_18_07_rid_1.1_2B+ACE.ace")] calculator = LAMMPS(parameters=parameters, files=files) -name="ACE" +name = "ACE" no_checkpoint = True diff --git a/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_dia_1.1/model.py b/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_dia_1.1/model.py index 2d607cfeb..56a73a5a2 100644 --- a/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_dia_1.1/model.py +++ b/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_dia_1.1/model.py @@ -1,17 +1,19 @@ import os from ase.calculators.lammpsrun import LAMMPS -os.environ["ASE_LAMMPSRUN_COMMAND"]="/Users/Cas/gits/lammps-ace/src/lmp_serial" +os.environ["ASE_LAMMPSRUN_COMMAND"] = "/Users/Cas/gits/lammps-ace/src/lmp_serial" model_dir = os.path.dirname(os.path.realpath(__file__)) -parameters = {'pair_style': 'pace', - 'pair_coeff': ['* * Si_B8_N4_18_07_lap_dia_1.1_rep_2B+ACE.ace Si']} +parameters = { + "pair_style": "pace", + "pair_coeff": ["* * Si_B8_N4_18_07_lap_dia_1.1_rep_2B+ACE.ace Si"], +} files = [os.path.join(model_dir, "Si_B8_N4_18_07_lap_dia_1.1_rep_2B+ACE.ace")] calculator = LAMMPS(parameters=parameters, files=files) -name="ACE" +name = "ACE" no_checkpoint = True diff --git a/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_dia_1.2/model.py b/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_dia_1.2/model.py index 3f0d0ce17..91bf28c01 100644 --- a/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_dia_1.2/model.py +++ b/testingframework/example_models/Si/models/pACE_B8_N4_18_07_lap_dia_1.2/model.py @@ -1,17 +1,19 @@ import os from ase.calculators.lammpsrun import LAMMPS -os.environ["ASE_LAMMPSRUN_COMMAND"]="/Users/Cas/gits/lammps-ace/src/lmp_serial" +os.environ["ASE_LAMMPSRUN_COMMAND"] = "/Users/Cas/gits/lammps-ace/src/lmp_serial" model_dir = os.path.dirname(os.path.realpath(__file__)) -parameters = {'pair_style': 'pace', - 'pair_coeff': ['* * Si_B8_N4_18_07_lap_dia_1.2_rep_2B+ACE.ace Si']} +parameters = { + "pair_style": "pace", + "pair_coeff": ["* * Si_B8_N4_18_07_lap_dia_1.2_rep_2B+ACE.ace Si"], +} files = [os.path.join(model_dir, "Si_B8_N4_18_07_lap_dia_1.2_rep_2B+ACE.ace")] calculator = LAMMPS(parameters=parameters, files=files) -name="ACE" +name = "ACE" no_checkpoint = True diff --git a/testingframework/example_models/SiC/models/Tersoff/model.py b/testingframework/example_models/SiC/models/Tersoff/model.py index e70201eae..2997a998f 100644 --- a/testingframework/example_models/SiC/models/Tersoff/model.py +++ b/testingframework/example_models/SiC/models/Tersoff/model.py @@ -7,4 +7,4 @@ calculator = Tersoff(**Tersoff_PRB_39_5566_Si_C) no_checkpoint = True -name = 'Tersoff' +name = "Tersoff" diff --git a/testingframework/example_models/SiC/models/TersoffScr/model.py b/testingframework/example_models/SiC/models/TersoffScr/model.py index f1698cfc4..3b32ab94e 100644 --- a/testingframework/example_models/SiC/models/TersoffScr/model.py +++ b/testingframework/example_models/SiC/models/TersoffScr/model.py @@ -2,5 +2,5 @@ calculator = TersoffScr(**Tersoff_PRB_39_5566_Si_C__Scr) -name = 'TersoffScr' +name = "TersoffScr" no_checkpoint = True diff --git a/testingframework/example_models/SiC/models/Tersoff_quippy/model.py b/testingframework/example_models/SiC/models/Tersoff_quippy/model.py index f759fac83..945bf51da 100644 --- a/testingframework/example_models/SiC/models/Tersoff_quippy/model.py +++ b/testingframework/example_models/SiC/models/Tersoff_quippy/model.py @@ -6,7 +6,9 @@ # named `calculator`, which should be an instance of the ase.calculator.Calculator, # a subclass of this, or a compatible class implementing the calculator interface. -calculator = Potential('IP Tersoff', param_str=""" +calculator = Potential( + "IP Tersoff", + param_str=""" Tersoff, Phys. Rev. B v 39, p 5566 (1989) -""") +""", +) no_checkpoint = True -name = 'Tersoff' +name = "Tersoff" diff --git a/testingframework/example_models/TiAlV/models/TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1/model.py b/testingframework/example_models/TiAlV/models/TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1/model.py index b780e5c03..5bf8229c4 100644 --- a/testingframework/example_models/TiAlV/models/TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1/model.py +++ b/testingframework/example_models/TiAlV/models/TiAl_Ti_Al_TiAlV_FLD_PH_MD_1_B12_N3_12_lap_1.1/model.py @@ -3,7 +3,7 @@ import glob model_dir = os.path.dirname(os.path.realpath(__file__)) -pot_name = glob.glob(os.path.join(model_dir,"*.json"))[0] +pot_name = glob.glob(os.path.join(model_dir, "*.json"))[0] calculator = pyjulip.ACE(pot_name) diff --git a/testingframework/example_models/V/models/EAM/model.py b/testingframework/example_models/V/models/EAM/model.py index 58becd24c..f0a85b5dc 100644 --- a/testingframework/example_models/V/models/EAM/model.py +++ b/testingframework/example_models/V/models/EAM/model.py @@ -15,12 +15,14 @@ import os from ase.calculators.lammpsrun import LAMMPS -os.environ["ASE_LAMMPSRUN_COMMAND"]="lmp_serial" +os.environ["ASE_LAMMPSRUN_COMMAND"] = "lmp_serial" model_dir = os.path.dirname(os.path.realpath(__file__)) -parameters = {'pair_style': 'eam/alloy', - 'pair_coeff': ['* * V_Olsson_CMS2009.eam.alloy V']} +parameters = { + "pair_style": "eam/alloy", + "pair_coeff": ["* * V_Olsson_CMS2009.eam.alloy V"], +} files = [os.path.join(model_dir, "V_Olsson_CMS2009.eam.alloy")] diff --git a/testingframework/scripts/analyze_Bain_path.py b/testingframework/scripts/analyze_Bain_path.py index 951fe03ba..ed5025019 100755 --- a/testingframework/scripts/analyze_Bain_path.py +++ b/testingframework/scripts/analyze_Bain_path.py @@ -5,23 +5,39 @@ from ase.units import _k import matplotlib.pyplot as plt -(args, models, tests, default_analysis_settings) = analyze_start('Bain_path_*') - -ref_linestyles=[ "-", "--" ] -other_linestyles=[ ":", "-." ] -struct_colors = [ "black", "red", "blue", "orange", "green", "brown", "grey", "magenta","cyan" ] +(args, models, tests, default_analysis_settings) = analyze_start("Bain_path_*") + +ref_linestyles = ["-", "--"] +other_linestyles = [":", "-."] +struct_colors = [ + "black", + "red", + "blue", + "orange", + "green", + "brown", + "grey", + "magenta", + "cyan", +] ref_model_name = default_analysis_settings["ref_model"] # read and parse all Bain_data Bain_data = read_properties(models, tests, args.test_set) for test in tests: - ref_Bain = Bain_data[ref_model_name][test]['Bain_path_E'] - - f, ax = plt.subplots(figsize=(7,5)) - - ax.plot([v[0] for v in ref_Bain], [v[1] for v in ref_Bain], label=ref_model_name, linestyle=ref_linestyles[0], color="black") - #ax1.set_xlabel("Unrelaxed opening ($\AA$)") + ref_Bain = Bain_data[ref_model_name][test]["Bain_path_E"] + + f, ax = plt.subplots(figsize=(7, 5)) + + ax.plot( + [v[0] for v in ref_Bain], + [v[1] for v in ref_Bain], + label=ref_model_name, + linestyle=ref_linestyles[0], + color="black", + ) + # ax1.set_xlabel("Unrelaxed opening ($\AA$)") ax.set_xlabel("c/a") ax.set_ylabel("Energy (eV/atom)") @@ -29,10 +45,15 @@ for model in sorted(Bain_data.keys()): if bool(Bain_data[model]) is True and model != ref_model_name: i += 1 - ax.plot([v[0] for v in Bain_data[model][test]['Bain_path_E']], [v[1] for v in Bain_data[model][test]['Bain_path_E']], - label=model, color=struct_colors[i], linestyle=other_linestyles[0]) - - #plt.title(test) + ax.plot( + [v[0] for v in Bain_data[model][test]["Bain_path_E"]], + [v[1] for v in Bain_data[model][test]["Bain_path_E"]], + label=model, + color=struct_colors[i], + linestyle=other_linestyles[0], + ) + + # plt.title(test) ax.legend() f.tight_layout() - f.savefig("{}.pdf".format(test), bbox_inches='tight') #### + f.savefig("{}.pdf".format(test), bbox_inches="tight") #### diff --git a/testingframework/scripts/analyze_RSS.py b/testingframework/scripts/analyze_RSS.py index 2c7348029..513208288 100644 --- a/testingframework/scripts/analyze_RSS.py +++ b/testingframework/scripts/analyze_RSS.py @@ -5,10 +5,14 @@ from ase.units import _k import matplotlib.pyplot as plt -(args, models, tests, default_analysis_settings) = analyze_start('gap_6_rss_like_open_ended_minima_rerelax_sd2') +(args, models, tests, default_analysis_settings) = analyze_start( + "gap_6_rss_like_open_ended_minima_rerelax_sd2" +) try: - (mcc_compositions, mcc_energies) = get_multicomponent_constraints(args.test_set, models, default_analysis_settings["multicomponent_constraints"]) + (mcc_compositions, mcc_energies) = get_multicomponent_constraints( + args.test_set, models, default_analysis_settings["multicomponent_constraints"] + ) except: (mcc_compositions, mcc_energies) = (None, None) @@ -16,9 +20,9 @@ from multicomponent_mu_range import mu_range -ref_linestyles=[ "-", "--" ] -other_linestyles=[ ":", "-." ] -struct_colors = [ "red", "blue", "orange", "green", "brown", "grey", "magenta","cyan" ] +ref_linestyles = ["-", "--"] +other_linestyles = [":", "-."] +struct_colors = ["red", "blue", "orange", "green", "brown", "grey", "magenta", "cyan"] ref_model_name = default_analysis_settings["ref_model"] # read and parse all data @@ -26,20 +30,34 @@ print(rss_data) -#ace_name = "pACE_B8_N4_18_rid_1.20" - -A, B = rss_data[ref_model_name]['gap_6_rss_like_open_ended_minima_rerelax_sd2']["V_unrelaxed"], rss_data[ref_model_name]['gap_6_rss_like_open_ended_minima_rerelax_sd2']["E_unrelaxed"] -C, D = rss_data[ref_model_name]['gap_6_rss_like_open_ended_minima_rerelax_sd2']["V_relaxed"], rss_data[ref_model_name]['gap_6_rss_like_open_ended_minima_rerelax_sd2']["E_relaxed"] +# ace_name = "pACE_B8_N4_18_rid_1.20" + +A, B = ( + rss_data[ref_model_name]["gap_6_rss_like_open_ended_minima_rerelax_sd2"][ + "V_unrelaxed" + ], + rss_data[ref_model_name]["gap_6_rss_like_open_ended_minima_rerelax_sd2"][ + "E_unrelaxed" + ], +) +C, D = ( + rss_data[ref_model_name]["gap_6_rss_like_open_ended_minima_rerelax_sd2"][ + "V_relaxed" + ], + rss_data[ref_model_name]["gap_6_rss_like_open_ended_minima_rerelax_sd2"][ + "E_relaxed" + ], +) from matplotlib.collections import LineCollection -f, (a0, a1) = plt.subplots(2, 1, gridspec_kw={'height_ratios': [3, 1]}, figsize=(5,7)) +f, (a0, a1) = plt.subplots(2, 1, gridspec_kw={"height_ratios": [3, 1]}, figsize=(5, 7)) -a0.plot(A, B, '_', marker='o', color="grey", markersize=2, label="CASTEP_unrelaxed") -a0.plot(C, D, '_', marker='o', color="black", markersize=2, label="CASTEP_relaxed") -L = list(zip(list(zip(A,B)),list(zip(C,D)))) +a0.plot(A, B, "_", marker="o", color="grey", markersize=2, label="CASTEP_unrelaxed") +a0.plot(C, D, "_", marker="o", color="black", markersize=2, label="CASTEP_relaxed") +L = list(zip(list(zip(A, B)), list(zip(C, D)))) lc = LineCollection(L, colors=["grey"], linewidth=0.5) a0.add_collection(lc) @@ -47,18 +65,27 @@ K.append(D) histcolors = ["black"] -for (i,model) in enumerate(models): +for (i, model) in enumerate(models): if model != ref_model_name: - C, D = rss_data[model]['gap_6_rss_like_open_ended_minima_rerelax_sd2']["V_relaxed"], rss_data[model]['gap_6_rss_like_open_ended_minima_rerelax_sd2']["E_relaxed"] - L = list(zip(list(zip(A,B)),list(zip(C,D)))) + C, D = ( + rss_data[model]["gap_6_rss_like_open_ended_minima_rerelax_sd2"][ + "V_relaxed" + ], + rss_data[model]["gap_6_rss_like_open_ended_minima_rerelax_sd2"][ + "E_relaxed" + ], + ) + L = list(zip(list(zip(A, B)), list(zip(C, D)))) lc = LineCollection(L, colors=["grey"], linewidth=0.5) a0.add_collection(lc) - a0.plot(C, D, '_', marker='o', color=struct_colors[i], markersize=2, label=model) + a0.plot( + C, D, "_", marker="o", color=struct_colors[i], markersize=2, label=model + ) histcolors.append(struct_colors[i]) K.append(D) - #a1.hist(D, color=struct_colors[i], label=model, bins=15, alpha=0.8) + # a1.hist(D, color=struct_colors[i], label=model, bins=15, alpha=0.8) -#a1.hist(D, color="black", label="CASTEP_relaxed", bins=15, alpha=0.8) +# a1.hist(D, color="black", label="CASTEP_relaxed", bins=15, alpha=0.8) a1.hist(K, color=histcolors, bins=18) a1.set_xlabel("Energy (ev/Atom)") a1.set_ylabel("Occurence") diff --git a/testingframework/scripts/analyze_RSS_random.py b/testingframework/scripts/analyze_RSS_random.py index 4509a27fa..88a6eceff 100644 --- a/testingframework/scripts/analyze_RSS_random.py +++ b/testingframework/scripts/analyze_RSS_random.py @@ -5,10 +5,12 @@ from ase.units import _k import matplotlib.pyplot as plt -(args, models, tests, default_analysis_settings) = analyze_start('RSS') +(args, models, tests, default_analysis_settings) = analyze_start("RSS") try: - (mcc_compositions, mcc_energies) = get_multicomponent_constraints(args.test_set, models, default_analysis_settings["multicomponent_constraints"]) + (mcc_compositions, mcc_energies) = get_multicomponent_constraints( + args.test_set, models, default_analysis_settings["multicomponent_constraints"] + ) except: (mcc_compositions, mcc_energies) = (None, None) @@ -16,9 +18,9 @@ from multicomponent_mu_range import mu_range -ref_linestyles=[ "-", "--" ] -other_linestyles=[ ":", "-." ] -struct_colors = [ "red", "blue", "orange", "green", "brown", "grey", "magenta","cyan" ] +ref_linestyles = ["-", "--"] +other_linestyles = [":", "-."] +struct_colors = ["red", "blue", "orange", "green", "brown", "grey", "magenta", "cyan"] ref_model_name = default_analysis_settings["ref_model"] # read and parse all data @@ -28,11 +30,17 @@ ace_name = "ACE_B8_N4_18_lap_1.1" -print(len(rss_data[ace_name]['RSS']["volumes"])) -print(len(rss_data['GAP']['RSS']["volumes"])) +print(len(rss_data[ace_name]["RSS"]["volumes"])) +print(len(rss_data["GAP"]["RSS"]["volumes"])) -plt.scatter(rss_data[ace_name]['RSS']["volumes"], rss_data[ace_name]['RSS']["energies"], label="ACE") -plt.scatter(rss_data["GAP"]['RSS']["volumes"], rss_data["GAP"]["RSS"]["energies"], label="GAP") +plt.scatter( + rss_data[ace_name]["RSS"]["volumes"], + rss_data[ace_name]["RSS"]["energies"], + label="ACE", +) +plt.scatter( + rss_data["GAP"]["RSS"]["volumes"], rss_data["GAP"]["RSS"]["energies"], label="GAP" +) plt.legend() plt.xlim(10, 75) plt.ylim(-163.4, -161.5) diff --git a/testingframework/scripts/analyze_bar_plot.py b/testingframework/scripts/analyze_bar_plot.py index 937461793..b1433fadd 100644 --- a/testingframework/scripts/analyze_bar_plot.py +++ b/testingframework/scripts/analyze_bar_plot.py @@ -5,18 +5,30 @@ from ase.units import _k import matplotlib.pyplot as plt -(args, models, tests, default_analysis_settings) = analyze_start('bulk_Si_diamond') +(args, models, tests, default_analysis_settings) = analyze_start("bulk_Si_diamond") bulk_data = read_properties(models, tests, args.test_set) -(args, models, tests, default_analysis_settings) = analyze_start('surface_Si_diamond_*') +(args, models, tests, default_analysis_settings) = analyze_start("surface_Si_diamond_*") surface_data = read_properties(models, tests, args.test_set) -(args, models, tests, default_analysis_settings) = analyze_start('point_defect_Si_diamond_*') +(args, models, tests, default_analysis_settings) = analyze_start( + "point_defect_Si_diamond_*" +) point_defect_data = read_properties(models, tests, args.test_set) -ref_linestyles=[ "-", "--" ] -other_linestyles=[ ":", "-." ] -struct_colors = [ "black", "red", "blue", "orange", "green", "brown", "grey", "magenta","cyan" ] +ref_linestyles = ["-", "--"] +other_linestyles = [":", "-."] +struct_colors = [ + "black", + "red", + "blue", + "orange", + "green", + "brown", + "grey", + "magenta", + "cyan", +] ref_model_name = default_analysis_settings["ref_model"] all_data = {} @@ -36,24 +48,32 @@ all_data[model]["surf_E_110"] = surface_data[model]["surface_Si_diamond_110"]["Ef"] all_data[model]["surf_E_111"] = surface_data[model]["surface_Si_diamond_111"]["Ef"] - all_data[model]["point_defect_Si_diamond_interstitial_tetr"] = point_defect_data[model]["point_defect_Si_diamond_interstitial_tetr"]["defects"]["Z_14"]["Ef"] - all_data[model]["point_defect_Si_diamond_vacancy"] = point_defect_data[model]["point_defect_Si_diamond_vacancy"]["defects"]["ind_0_Z_14"]["Ef"] - all_data[model]["point_defect_Si_diamond_interstitial_hex"] = point_defect_data[model]["point_defect_Si_diamond_interstitial_hex"]["defects"]["Z_14"]["Ef"] - #print() - all_data[model]["point_defect_Si_diamond_interstitial_dumb"] = point_defect_data[model]["point_defect_Si_diamond_interstitial_dumb"]["dumbbell_interstitial_energy"] + all_data[model]["point_defect_Si_diamond_interstitial_tetr"] = point_defect_data[ + model + ]["point_defect_Si_diamond_interstitial_tetr"]["defects"]["Z_14"]["Ef"] + all_data[model]["point_defect_Si_diamond_vacancy"] = point_defect_data[model][ + "point_defect_Si_diamond_vacancy" + ]["defects"]["ind_0_Z_14"]["Ef"] + all_data[model]["point_defect_Si_diamond_interstitial_hex"] = point_defect_data[ + model + ]["point_defect_Si_diamond_interstitial_hex"]["defects"]["Z_14"]["Ef"] + # print() + all_data[model]["point_defect_Si_diamond_interstitial_dumb"] = point_defect_data[ + model + ]["point_defect_Si_diamond_interstitial_dumb"]["dumbbell_interstitial_energy"] latex_dict = { - 'B' : '$B$', - 'c11' :'$C_{11}$', - 'c12' :'$C_{12}$', - 'c44' :'$C_{44}$', - 'point_defect_Si_diamond_vacancy' : '$\\mathrm{vac}$', - 'point_defect_Si_diamond_interstitial_hex' : '$\\mathrm{hex.\\ int.}$', - 'point_defect_Si_diamond_interstitial_tetr' : '$\\mathrm{tetr.\\ int.}$', - 'point_defect_Si_diamond_interstitial_dumb' : '$\\mathrm{dumb.\\ int.}$', - 'surf_E_111' : '$(111)$', - 'surf_E_110': '$(110)$', - 'surf_E_100': '$(100)$' + "B": "$B$", + "c11": "$C_{11}$", + "c12": "$C_{12}$", + "c44": "$C_{44}$", + "point_defect_Si_diamond_vacancy": "$\\mathrm{vac}$", + "point_defect_Si_diamond_interstitial_hex": "$\\mathrm{hex.\\ int.}$", + "point_defect_Si_diamond_interstitial_tetr": "$\\mathrm{tetr.\\ int.}$", + "point_defect_Si_diamond_interstitial_dumb": "$\\mathrm{dumb.\\ int.}$", + "surf_E_111": "$(111)$", + "surf_E_110": "$(110)$", + "surf_E_100": "$(100)$", } test_names = [] @@ -61,17 +81,20 @@ for model in models: if model != ref_model_name: for obs in all_data[model].keys(): - #if obs != "surf_E_110": #### + # if obs != "surf_E_110": #### test_names.append(latex_dict[obs]) - all_data[model][obs] = ((all_data[model][obs] - all_data[ref_model_name][obs])/all_data[ref_model_name][obs]) * 100 + all_data[model][obs] = ( + (all_data[model][obs] - all_data[ref_model_name][obs]) + / all_data[ref_model_name][obs] + ) * 100 print(all_data) fig = plt.figure(figsize=(12, 5)) -ax1 = fig.add_subplot(111, projection='3d') +ax1 = fig.add_subplot(111, projection="3d") -_x = np.arange(1 ) -_y = np.arange(len(all_data[ref_model_name].keys())) ### +_x = np.arange(1) +_y = np.arange(len(all_data[ref_model_name].keys())) ### _xx, _yy = np.meshgrid(_x, _y) y, x = _xx.ravel(), _yy.ravel() @@ -84,33 +107,39 @@ models.remove(ref_model_name) -for (i,model) in enumerate(sorted(models)): - #if model != ref_model_name: - plot_d = [(key, value) for (key,value) in all_data[model].items() ]#if key != "surf_E_110"] #### +for (i, model) in enumerate(sorted(models)): + # if model != ref_model_name: + plot_d = [ + (key, value) for (key, value) in all_data[model].items() + ] # if key != "surf_E_110"] #### top = [abs(d[1]) for d in plot_d] bottom = np.zeros_like(top) ax1.bar3d(x, y, bottom, width, depth, top, shade=True) - model_vals.append(i*width) + model_vals.append(i * width) model_ticks.append(model) y = [_y + width for _y in y] ax1.view_init(55, -80) -ax1.set_ylim(0,((width+depth)/2.0)*(len(models))) +ax1.set_ylim(0, ((width + depth) / 2.0) * (len(models))) ax1.set_zlabel("Percentage Error [%]") # ax1.zaxis._set_scale('log') # # print(test_names) -plt.xticks([i for i in range(len(all_data[ref_model_name].items()))], test_names, rotation=30, ha='right') -plt.yticks(model_vals, model_ticks, ha='left', va='center') +plt.xticks( + [i for i in range(len(all_data[ref_model_name].items()))], + test_names, + rotation=30, + ha="right", +) +plt.yticks(model_vals, model_ticks, ha="left", va="center") plt.savefig("bar_plot.pdf") - # fig = plt.figure(figsize=(8, 3)) # for model in models: # if model != ref_model_name: diff --git a/testingframework/scripts/analyze_bulks.py b/testingframework/scripts/analyze_bulks.py index 8376e3ab4..5f67daacd 100755 --- a/testingframework/scripts/analyze_bulks.py +++ b/testingframework/scripts/analyze_bulks.py @@ -1,7 +1,8 @@ #!/usr/bin/env python import matplotlib -matplotlib.use('PDF') + +matplotlib.use("PDF") from matplotlib.pyplot import * import json @@ -11,13 +12,25 @@ import math import re -(args, models, bulk_tests, default_analysis_settings) = analyze_start('bulk_*') +(args, models, bulk_tests, default_analysis_settings) = analyze_start("bulk_*") -ref_linestyles=[ "-", "--" ] -other_linestyles=[ ":", "-." ] -struct_colors = [ "black", "red", "blue", "cyan", "orange", "magenta", "green", "grey", "brown" ] +ref_linestyles = ["-", "--"] +other_linestyles = [":", "-."] +struct_colors = [ + "black", + "red", + "blue", + "cyan", + "orange", + "magenta", + "green", + "grey", + "brown", +] -element_ref_struct_data = get_element_ref_structs(args.test_set, models, default_analysis_settings["element_ref_struct"]) +element_ref_struct_data = get_element_ref_structs( + args.test_set, models, default_analysis_settings["element_ref_struct"] +) # read and parse all data data = {} @@ -30,7 +43,11 @@ sys.stderr.write(" reading data for test {}\n".format(bulk_test_name)) # read bulk test structure - struct_filename = get_matching_from_test_sets(args.test_set, "model-{}-test-{}-relaxed.xyz".format(model_name, bulk_test_name), unique=True) + struct_filename = get_matching_from_test_sets( + args.test_set, + "model-{}-test-{}-relaxed.xyz".format(model_name, bulk_test_name), + unique=True, + ) try: struct = ase.io.read(struct_filename, format="extxyz") except: @@ -38,7 +55,11 @@ continue # read bulk test properties - prop_filename = get_matching_from_test_sets(args.test_set, "model-{}-test-{}-properties.json".format(model_name, bulk_test_name), unique=True) + prop_filename = get_matching_from_test_sets( + args.test_set, + "model-{}-test-{}-properties.json".format(model_name, bulk_test_name), + unique=True, + ) try: with open(prop_filename, "r") as model_data_file: json_data = json.load(model_data_file) @@ -57,21 +78,25 @@ E0 = 0.0 for Z in elements_present: symb = chemical_symbols[Z] - print("looking for min E ",symb,model_name) + print("looking for min E ", symb, model_name) try: E = element_ref_struct_data[symb]["min_Es"][model_name] - E0 += sum(struct.get_atomic_numbers() == Z)*E + E0 += sum(struct.get_atomic_numbers() == Z) * E except: pass E0 /= len(struct) # shift E_vs_V E_vs_V_orig = cur_model_data[bulk_test_name]["E_vs_V"] - cur_model_data[bulk_test_name]["relative_E_vs_V"] = [ [ EV[0], EV[1]-E0] for EV in E_vs_V_orig ] + cur_model_data[bulk_test_name]["relative_E_vs_V"] = [ + [EV[0], EV[1] - E0] for EV in E_vs_V_orig + ] if not bulk_test_name in struct_data: struct_data[bulk_test_name] = {} - struct_data[bulk_test_name]["formula_unit"] = formula_unit(struct.get_atomic_numbers()) + struct_data[bulk_test_name]["formula_unit"] = formula_unit( + struct.get_atomic_numbers() + ) # print("got data for ",model_name, cur_model_data.keys()) data[model_name] = cur_model_data.copy() @@ -89,17 +114,21 @@ bulk_inds = {} for bulk_test_name in bulk_tests: try: - min_EV = min(data[model_name][bulk_test_name]["E_vs_V"], key = lambda x : x[1]) + min_EV = min(data[model_name][bulk_test_name]["E_vs_V"], key=lambda x: x[1]) except: - print("no data for",model_name,bulk_test_name) + print("no data for", model_name, bulk_test_name) continue - print("BULK_E_V_MIN",model_name,bulk_test_name, min_EV[0], min_EV[1]) + print("BULK_E_V_MIN", model_name, bulk_test_name, min_EV[0], min_EV[1]) # loop for absolute E(V) curves for bulk_test_name in bulk_tests: print(" bulk_test_name", bulk_test_name) if bulk_test_name not in data[model_name]: - sys.stderr.write("skipping struct {} in plotting model {}\n".format(bulk_test_name, model_name)) + sys.stderr.write( + "skipping struct {} in plotting model {}\n".format( + bulk_test_name, model_name + ) + ) continue fu = "" for (Z, i) in struct_data[bulk_test_name]["formula_unit"]: @@ -116,41 +145,79 @@ else: bulk_inds[fu] += 1 - ref_linestyle = ref_linestyles[int(math.floor(bulk_inds[fu]/len(struct_colors)))] - other_linestyle = other_linestyles[int(math.floor(bulk_inds[fu]/len(struct_colors)))] + ref_linestyle = ref_linestyles[ + int(math.floor(bulk_inds[fu] / len(struct_colors))) + ] + other_linestyle = other_linestyles[ + int(math.floor(bulk_inds[fu] / len(struct_colors))) + ] color = struct_colors[bulk_inds[fu] % len(struct_colors)] if model_name != ref_model_name: if bulk_test_name not in data[ref_model_name]: - label=bulk_test_name + label = bulk_test_name else: - label=None - line, = plot( [x[0] for x in data[model_name][bulk_test_name]["E_vs_V"]], [x[1] for x in data[model_name][bulk_test_name]["E_vs_V"]], other_linestyle, label=label) + label = None + (line,) = plot( + [x[0] for x in data[model_name][bulk_test_name]["E_vs_V"]], + [x[1] for x in data[model_name][bulk_test_name]["E_vs_V"]], + other_linestyle, + label=label, + ) line.set_color(color) - line.set_marker('o') + line.set_marker("o") line.set_markersize(2.5) try: - line, = plot( [x[0] for x in data[ref_model_name][bulk_test_name]["E_vs_V"]], [x[1]-args.REF_E_offset for x in data[ref_model_name][bulk_test_name]["E_vs_V"]], ref_linestyle, label=bulk_test_name) + (line,) = plot( + [x[0] for x in data[ref_model_name][bulk_test_name]["E_vs_V"]], + [ + x[1] - args.REF_E_offset + for x in data[ref_model_name][bulk_test_name]["E_vs_V"] + ], + ref_linestyle, + label=bulk_test_name, + ) except Exception as e: print("exception ", str(e)) - print("no data for struct",bulk_test_name,"ref model",ref_model_name) + print("no data for struct", bulk_test_name, "ref model", ref_model_name) pass line.set_color(color) # make elastic constants table - sorted_consts = sorted([k for k in data[model_name][bulk_test_name].keys() if (re.match("^c[0-9][0-9]$",k) or k == 'B') ]) + sorted_consts = sorted( + [ + k + for k in data[model_name][bulk_test_name].keys() + if (re.match("^c[0-9][0-9]$", k) or k == "B") + ] + ) if bulk_test_name not in elastic_const_tables: - elastic_const_tables[bulk_test_name] = "\\begin{tabular}{ l l " + " ".join(["c"]*len(sorted_consts))+" }\n" - elastic_const_tables[bulk_test_name] += "model & struct & " + " & ".join(sorted_consts) - elastic_const_tables[bulk_test_name] += " \\\\\n" + model_name.replace("_","\\_")+" & " +bulk_test_name.replace("bulk_","").replace("_"," ") + " & " + " & ".join(["{0:.1f}".format(data[model_name][bulk_test_name][k]) for k in sorted_consts]) + elastic_const_tables[bulk_test_name] = ( + "\\begin{tabular}{ l l " + " ".join(["c"] * len(sorted_consts)) + " }\n" + ) + elastic_const_tables[bulk_test_name] += "model & struct & " + " & ".join( + sorted_consts + ) + elastic_const_tables[bulk_test_name] += ( + " \\\\\n" + + model_name.replace("_", "\\_") + + " & " + + bulk_test_name.replace("bulk_", "").replace("_", " ") + + " & " + + " & ".join( + [ + "{0:.1f}".format(data[model_name][bulk_test_name][k]) + for k in sorted_consts + ] + ) + ) for fu in figure_nums: figure(figure_nums[fu]) - legend()#loc="center left", bbox_to_anchor=[1, 0.5]) + legend() # loc="center left", bbox_to_anchor=[1, 0.5]) xlabel("V ($A^3$/atom)") ylabel("E (eV/atom)") - savefig("{}_{}_bulk.pdf".format(model_name,fu), bbox_inches='tight') - + savefig("{}_{}_bulk.pdf".format(model_name, fu), bbox_inches="tight") # loop for relative to min E elementals E(V) curves figure_nums = {} @@ -158,7 +225,11 @@ for bulk_test_name in bulk_tests: print(" bulk_test_name", bulk_test_name) if bulk_test_name not in data[model_name]: - sys.stderr.write("skipping struct {} in plotting model {}\n".format(bulk_test_name, model_name)) + sys.stderr.write( + "skipping struct {} in plotting model {}\n".format( + bulk_test_name, model_name + ) + ) continue fu = "" for (Z, i) in struct_data[bulk_test_name]["formula_unit"]: @@ -175,24 +246,41 @@ else: bulk_inds[fu] += 1 - ref_linestyle = ref_linestyles[int(math.floor(bulk_inds[fu]/len(struct_colors)))] - other_linestyle = other_linestyles[int(math.floor(bulk_inds[fu]/len(struct_colors)))] + ref_linestyle = ref_linestyles[ + int(math.floor(bulk_inds[fu] / len(struct_colors))) + ] + other_linestyle = other_linestyles[ + int(math.floor(bulk_inds[fu] / len(struct_colors))) + ] color = struct_colors[bulk_inds[fu] % len(struct_colors)] if model_name != ref_model_name: if bulk_test_name not in data[ref_model_name]: - label=bulk_test_name + label = bulk_test_name else: - label=None - line, = plot( [x[0] for x in data[model_name][bulk_test_name]["relative_E_vs_V"]], [x[1] for x in data[model_name][bulk_test_name]["relative_E_vs_V"]], other_linestyle, label=label) + label = None + (line,) = plot( + [x[0] for x in data[model_name][bulk_test_name]["relative_E_vs_V"]], + [x[1] for x in data[model_name][bulk_test_name]["relative_E_vs_V"]], + other_linestyle, + label=label, + ) line.set_color(color) - line.set_marker('o') + line.set_marker("o") line.set_markersize(2.5) try: - line, = plot( [x[0] for x in data[ref_model_name][bulk_test_name]["relative_E_vs_V"]], [x[1]-args.REF_E_offset for x in data[ref_model_name][bulk_test_name]["relative_E_vs_V"]], ref_linestyle, label=bulk_test_name) + (line,) = plot( + [x[0] for x in data[ref_model_name][bulk_test_name]["relative_E_vs_V"]], + [ + x[1] - args.REF_E_offset + for x in data[ref_model_name][bulk_test_name]["relative_E_vs_V"] + ], + ref_linestyle, + label=bulk_test_name, + ) except Exception as e: print("exception ", str(e)) - print("no data for struct",bulk_test_name,"ref model",ref_model_name) + print("no data for struct", bulk_test_name, "ref model", ref_model_name) pass line.set_color(color) @@ -201,16 +289,19 @@ xl = xlim() yl = ylim() if ylim()[0] < 0.0 and ylim()[1] > 0.0: - plot(xlim(), [0.0, 0.0], '--', color='grey', label=None) + plot(xlim(), [0.0, 0.0], "--", color="grey", label=None) xlim(xl) ylim(yl) - legend()#loc="center left", bbox_to_anchor=[1, 0.5]) + legend() # loc="center left", bbox_to_anchor=[1, 0.5]) xlabel("V ($A^3$/atom)") ylabel("relative E (eV/atom)") - savefig("{}_{}_bulk_relative_to_elems.pdf".format(model_name,fu), bbox_inches='tight') + savefig( + "{}_{}_bulk_relative_to_elems.pdf".format(model_name, fu), + bbox_inches="tight", + ) print("") for struct in elastic_const_tables: - print("table for struct",struct) - print(elastic_const_tables[struct]+"\n\\end{tabular}\n") + print("table for struct", struct) + print(elastic_const_tables[struct] + "\n\\end{tabular}\n") diff --git a/testingframework/scripts/analyze_chemical_order.py b/testingframework/scripts/analyze_chemical_order.py index 31b5e90f3..9597bca7b 100755 --- a/testingframework/scripts/analyze_chemical_order.py +++ b/testingframework/scripts/analyze_chemical_order.py @@ -1,7 +1,8 @@ #!/usr/bin/env python import matplotlib -matplotlib.use('PDF') + +matplotlib.use("PDF") from matplotlib.pyplot import * import json @@ -10,8 +11,10 @@ from analyze_utils import * import math -(args, models, chem_order_tests, default_analysis_settings) = analyze_start('chemical_order_*') -print("got tests",chem_order_tests) +(args, models, chem_order_tests, default_analysis_settings) = analyze_start( + "chemical_order_*" +) +print("got tests", chem_order_tests) ref_model_name = default_analysis_settings["ref_model"] # read and parse all data @@ -23,7 +26,9 @@ sys.stderr.write(" reading data for test {}\n".format(chem_order_test_name)) # read chem_order test properties - prop_filename ="{}-model-{}-test-{}-properties.json".format(args.test_set, model_name, chem_order_test_name) + prop_filename = "{}-model-{}-test-{}-properties.json".format( + args.test_set, model_name, chem_order_test_name + ) try: with open(prop_filename, "r") as model_data_file: json_data = json.load(model_data_file) @@ -34,13 +39,13 @@ cur_model_data[chem_order_test_name] = json_data.copy() if len(cur_model_data.keys()) > 0: - print("got data for ",model_name, cur_model_data.keys()) + print("got data for ", model_name, cur_model_data.keys()) data[model_name] = cur_model_data.copy() n_fig = 0 figure_nums = {} for (model_i, model_name) in enumerate(sorted(data)): - print("plot model",model_name, data[model_name]) + print("plot model", model_name, data[model_name]) for chem_order_test_name in chem_order_tests: if chem_order_test_name not in figure_nums: @@ -48,22 +53,38 @@ figure_nums[chem_order_test_name] = n_fig figure(figure_nums[chem_order_test_name]) if chem_order_test_name not in data[model_name]: - sys.stderr.write("skipping struct {} in plotting model {}\n".format(chem_order_test_name, model_name)) + sys.stderr.write( + "skipping struct {} in plotting model {}\n".format( + chem_order_test_name, model_name + ) + ) continue if model_name != ref_model_name: - if 'unrelaxed_energy_per_atom' in data[model_name][chem_order_test_name]: - line, = plot( data[ref_model_name][chem_order_test_name]["unrelaxed_energy_per_atom"], - data[model_name][chem_order_test_name]["unrelaxed_energy_per_atom"], - ' ', color='C{}'.format(model_i), label="{} {} unrelaxed".format(model_name,chem_order_test_name) ) - line.set_marker('o') + if "unrelaxed_energy_per_atom" in data[model_name][chem_order_test_name]: + (line,) = plot( + data[ref_model_name][chem_order_test_name][ + "unrelaxed_energy_per_atom" + ], + data[model_name][chem_order_test_name]["unrelaxed_energy_per_atom"], + " ", + color="C{}".format(model_i), + label="{} {} unrelaxed".format(model_name, chem_order_test_name), + ) + line.set_marker("o") line.set_markerfacecolor("None") line.set_markersize(4.0) - if 'relaxed_energy_per_atom' in data[model_name][chem_order_test_name]: - line, = plot( data[ref_model_name][chem_order_test_name]["relaxed_energy_per_atom"], - data[model_name][chem_order_test_name]["relaxed_energy_per_atom"], - ' ', color='C{}'.format(model_i), label="{} {} relaxed".format(model_name,chem_order_test_name) ) - line.set_marker('o') + if "relaxed_energy_per_atom" in data[model_name][chem_order_test_name]: + (line,) = plot( + data[ref_model_name][chem_order_test_name][ + "relaxed_energy_per_atom" + ], + data[model_name][chem_order_test_name]["relaxed_energy_per_atom"], + " ", + color="C{}".format(model_i), + label="{} {} relaxed".format(model_name, chem_order_test_name), + ) + line.set_marker("o") line.set_markersize(4.0) for chem_order_test_name in figure_nums: @@ -71,10 +92,36 @@ legend(loc="center left", bbox_to_anchor=[1, 0.5]) xlabel("ref E (eV/atom)") ylabel("E (eV/atom)") - x_range = ( min(data[ref_model_name][chem_order_test_name]["unrelaxed_energy_per_atom"]), max(data[ref_model_name][chem_order_test_name]["unrelaxed_energy_per_atom"]) ) + x_range = ( + min(data[ref_model_name][chem_order_test_name]["unrelaxed_energy_per_atom"]), + max(data[ref_model_name][chem_order_test_name]["unrelaxed_energy_per_atom"]), + ) try: - x_range = ( min(x_range[0], min(data[ref_model_name][chem_order_test_name]["relaxed_energy_per_atom"])), max(x_range[1], max(data[ref_model_name][chem_order_test_name]["relaxed_energy_per_atom"]))) + x_range = ( + min( + x_range[0], + min( + data[ref_model_name][chem_order_test_name][ + "relaxed_energy_per_atom" + ] + ), + ), + max( + x_range[1], + max( + data[ref_model_name][chem_order_test_name][ + "relaxed_energy_per_atom" + ] + ), + ), + ) except: pass - plot([x_range[0],x_range[1]], [x_range[0],x_range[1]], '--', color='black', label=None) - savefig("{}_scatterplot.pdf".format(chem_order_test_name), bbox_inches='tight') + plot( + [x_range[0], x_range[1]], + [x_range[0], x_range[1]], + "--", + color="black", + label=None, + ) + savefig("{}_scatterplot.pdf".format(chem_order_test_name), bbox_inches="tight") diff --git a/testingframework/scripts/analyze_decoh.py b/testingframework/scripts/analyze_decoh.py index 9cd479f1a..9751fd62f 100644 --- a/testingframework/scripts/analyze_decoh.py +++ b/testingframework/scripts/analyze_decoh.py @@ -5,10 +5,12 @@ from ase.units import _k import matplotlib.pyplot as plt -(args, models, tests, default_analysis_settings) = analyze_start('surface-decohesion-*') +(args, models, tests, default_analysis_settings) = analyze_start("surface-decohesion-*") try: - (mcc_compositions, mcc_energies) = get_multicomponent_constraints(args.test_set, models, default_analysis_settings["multicomponent_constraints"]) + (mcc_compositions, mcc_energies) = get_multicomponent_constraints( + args.test_set, models, default_analysis_settings["multicomponent_constraints"] + ) except: (mcc_compositions, mcc_energies) = (None, None) @@ -16,37 +18,71 @@ from multicomponent_mu_range import mu_range -ref_linestyles=[ "-", "--" ] -other_linestyles=[ ":", "-." ] -struct_colors = [ "black", "red", "blue", "orange", "green", "brown", "grey", "magenta","cyan" ] +ref_linestyles = ["-", "--"] +other_linestyles = [":", "-."] +struct_colors = [ + "black", + "red", + "blue", + "orange", + "green", + "brown", + "grey", + "magenta", + "cyan", +] ref_model_name = default_analysis_settings["ref_model"] # read and parse all decoh_data decoh_data = read_properties(models, tests, args.test_set) for test in tests: - ref_opening = decoh_data[ref_model_name][test]['surface_decohesion_unrelaxed_opening'] - ref_energy = decoh_data[ref_model_name][test]['surface_decohesion_unrelaxed_energy'] - ref_stress = decoh_data[ref_model_name][test]['surface_decohesion_unrelaxed_stress'] - - #f, (ax1, ax2) = plt.subplots(1, 2, figsize=(12,5)) - f, (ax1, ax2) = plt.subplots(2, 1, figsize=(5,6)) - - ax1.plot(ref_opening, ref_energy, label=ref_model_name, linestyle=ref_linestyles[0], color="black") - #ax1.set_xlabel("Unrelaxed opening ($\AA$)") - ax1.set_ylabel("Energy (eV)") - ax2.plot(ref_opening, ref_stress, label=ref_model_name, linestyle=ref_linestyles[0], color="black") - ax2.set_xlabel("Unrelaxed opening ($\AA$)") - ax2.set_ylabel(r"Stress (eV/$\AA$)") - - i = 0 - for model in sorted(decoh_data.keys()): - if bool(decoh_data[model]) is True and model != ref_model_name: - i += 1 - ax1.plot(decoh_data[model][test]['surface_decohesion_unrelaxed_opening'], decoh_data[model][test]['surface_decohesion_unrelaxed_energy'], label=model, color=struct_colors[i])#, linestyle=other_linestyles[0]) - ax2.plot(decoh_data[model][test]['surface_decohesion_unrelaxed_opening'], decoh_data[model][test]['surface_decohesion_unrelaxed_stress'], label=model, color=struct_colors[i])#, linestyle=other_linestyles[0]) - - #plt.title(test) - ax1.legend() - plt.tight_layout() - plt.savefig("{}.pdf".format(test), bbox_inches='tight') #### + ref_opening = decoh_data[ref_model_name][test][ + "surface_decohesion_unrelaxed_opening" + ] + ref_energy = decoh_data[ref_model_name][test]["surface_decohesion_unrelaxed_energy"] + ref_stress = decoh_data[ref_model_name][test]["surface_decohesion_unrelaxed_stress"] + + # f, (ax1, ax2) = plt.subplots(1, 2, figsize=(12,5)) + f, (ax1, ax2) = plt.subplots(2, 1, figsize=(5, 6)) + + ax1.plot( + ref_opening, + ref_energy, + label=ref_model_name, + linestyle=ref_linestyles[0], + color="black", + ) + # ax1.set_xlabel("Unrelaxed opening ($\AA$)") + ax1.set_ylabel("Energy (eV)") + ax2.plot( + ref_opening, + ref_stress, + label=ref_model_name, + linestyle=ref_linestyles[0], + color="black", + ) + ax2.set_xlabel("Unrelaxed opening ($\AA$)") + ax2.set_ylabel(r"Stress (eV/$\AA$)") + + i = 0 + for model in sorted(decoh_data.keys()): + if bool(decoh_data[model]) is True and model != ref_model_name: + i += 1 + ax1.plot( + decoh_data[model][test]["surface_decohesion_unrelaxed_opening"], + decoh_data[model][test]["surface_decohesion_unrelaxed_energy"], + label=model, + color=struct_colors[i], + ) # , linestyle=other_linestyles[0]) + ax2.plot( + decoh_data[model][test]["surface_decohesion_unrelaxed_opening"], + decoh_data[model][test]["surface_decohesion_unrelaxed_stress"], + label=model, + color=struct_colors[i], + ) # , linestyle=other_linestyles[0]) + + # plt.title(test) + ax1.legend() + plt.tight_layout() + plt.savefig("{}.pdf".format(test), bbox_inches="tight") #### diff --git a/testingframework/scripts/analyze_phonon.py b/testingframework/scripts/analyze_phonon.py index 80d375776..81131909c 100644 --- a/testingframework/scripts/analyze_phonon.py +++ b/testingframework/scripts/analyze_phonon.py @@ -3,49 +3,62 @@ import numpy as np from analyze_utils import * import matplotlib -matplotlib.use('PDF') + +matplotlib.use("PDF") from matplotlib import pyplot import phonopy import ase.units -(args, models, tests, default_analysis_settings) = analyze_start(['phonon_bulks']) +(args, models, tests, default_analysis_settings) = analyze_start(["phonon_bulks"]) data = read_properties(models, tests, args.test_set) ref_model_name = default_analysis_settings["ref_model"] + def analyze_phonons(m_data): THz_per_invcm = ase.units._c * 1.0e-10 - at0 = ase.atoms.Atoms(symbols = m_data['symb'], - scaled_positions = np.asarray(m_data['scaled_pos']), - masses = np.asarray(m_data['m']), cell = np.asarray(m_data['c']), pbc=[True]*3) - phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms(symbols = m_data['symb'], - scaled_positions = np.asarray(m_data['scaled_pos']), - masses = np.asarray(m_data['m']), cell = np.asarray(m_data['c'])) - phonons = phonopy.Phonopy(phonopy_atoms, m_data['n_cell'], factor=m_data['unit_factor']) - phonons.generate_displacements(distance=m_data['dx']) - - phonons.produce_force_constants(forces=np.asarray(m_data['all_forces']), calculate_full_force_constants=True ) + at0 = ase.atoms.Atoms( + symbols=m_data["symb"], + scaled_positions=np.asarray(m_data["scaled_pos"]), + masses=np.asarray(m_data["m"]), + cell=np.asarray(m_data["c"]), + pbc=[True] * 3, + ) + phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms( + symbols=m_data["symb"], + scaled_positions=np.asarray(m_data["scaled_pos"]), + masses=np.asarray(m_data["m"]), + cell=np.asarray(m_data["c"]), + ) + phonons = phonopy.Phonopy( + phonopy_atoms, m_data["n_cell"], factor=m_data["unit_factor"] + ) + phonons.generate_displacements(distance=m_data["dx"]) + + phonons.produce_force_constants( + forces=np.asarray(m_data["all_forces"]), calculate_full_force_constants=True + ) phonons.symmetrize_force_constants() # DOS n_dos_mesh = 16 - phonons.run_mesh( [n_dos_mesh]*3 ) + phonons.run_mesh([n_dos_mesh] * 3) phonons.run_total_dos() - frequencies = phonons.get_total_dos_dict()['frequency_points'] - PHdos = phonons.get_total_dos_dict()['total_dos'] + frequencies = phonons.get_total_dos_dict()["frequency_points"] + PHdos = phonons.get_total_dos_dict()["total_dos"] - #contains by columns the frequencies in cm^{-1} and the vDOS - #the vDOS ins in units of "number of states/(unit cell x frequency[cm^{-1}])" + # contains by columns the frequencies in cm^{-1} and the vDOS + # the vDOS ins in units of "number of states/(unit cell x frequency[cm^{-1}])" # i.e. if you integrate the vDOS throughout frequency, it will be 3N, where N is the number of atoms in the unit cell - m_data['DOS'] = { 'freq' : frequencies/THz_per_invcm, 'val' : PHdos*THz_per_invcm } + m_data["DOS"] = {"freq": frequencies / THz_per_invcm, "val": PHdos * THz_per_invcm} # band path - if 'band_path' in m_data: - band_path = m_data['band_path'] + if "band_path" in m_data: + band_path = m_data["band_path"] band_n = [20] lat = at0.get_cell().get_bravais_lattice() @@ -65,23 +78,29 @@ def analyze_phonons(m_data): path_pts.append(np.asarray(special_points[p])) path_labels.append(p) except KeyError: - raise RuntimeError("Failed to find special point {}, known {}".format(p, special_points.keys())) + raise RuntimeError( + "Failed to find special point {}, known {}".format( + p, special_points.keys() + ) + ) if len(pt) == 3: path_pts.append(np.asarray(pt)) path_labels.append("{:.2f}_{:.2f}_{:.2f}".format(*pt)) pt = [] if len(band_n) == 1: - band_n *= len(path_pts)-1 - assert len(band_n) == len(path_pts)-1 + band_n *= len(path_pts) - 1 + assert len(band_n) == len(path_pts) - 1 q_pts = [] q_pt_labels = [] - for (seg_i, (label, n, p0, p1)) in enumerate(zip(path_labels[0:-1], band_n, path_pts[0:-1], path_pts[1:])): + for (seg_i, (label, n, p0, p1)) in enumerate( + zip(path_labels[0:-1], band_n, path_pts[0:-1], path_pts[1:]) + ): for p_i in range(n): - x = float(p_i)/float(n) + x = float(p_i) / float(n) - q_pts.append ( (1.0-x) * p0 + x*p1 ) + q_pts.append((1.0 - x) * p0 + x * p1) if p_i == 0: q_pt_labels.append(label) @@ -93,10 +112,12 @@ def analyze_phonons(m_data): phonons.run_band_structure([q_pts]) bs = phonons.get_band_structure_dict() - m_data['BAND_PATH'] = { - 'positions' : bs['distances'][0], - 'frequencies' : bs['frequencies'][0]/THz_per_invcm, - 'labels' : q_pt_labels } + m_data["BAND_PATH"] = { + "positions": bs["distances"][0], + "frequencies": bs["frequencies"][0] / THz_per_invcm, + "labels": q_pt_labels, + } + if ref_model_name in data and "phonons" in data[ref_model_name]: for (bulk_i, bulk_struct_test) in enumerate(data[ref_model_name]["phonons"]): @@ -114,14 +135,16 @@ def analyze_phonons(m_data): if model_name == ref_model_name and len(models) > 1: continue print("analyze model", model_name) - fig_DOS = pyplot.figure(figsize=(6,len(models)*4)) + fig_DOS = pyplot.figure(figsize=(6, len(models) * 4)) for (bulk_i, bulk_struct_test) in enumerate(bulk_struct_tests): if "phonons" not in data[model_name]: continue fig_BP = pyplot.figure() - ax_BP = fig_BP.add_subplot(1, 1, 1) #fig_BP.add_subplot(len(data[ref_model_name]["phonons"]),1,bulk_i+1) - ax_DOS = fig_DOS.add_subplot(len(data[model_name]["phonons"]),1,bulk_i+1) + ax_BP = fig_BP.add_subplot( + 1, 1, 1 + ) # fig_BP.add_subplot(len(data[ref_model_name]["phonons"]),1,bulk_i+1) + ax_DOS = fig_DOS.add_subplot(len(data[model_name]["phonons"]), 1, bulk_i + 1) try: ref_model_data = data[ref_model_name]["phonons"][bulk_struct_test] @@ -136,43 +159,84 @@ def analyze_phonons(m_data): print("analyze model-bulk", model_name, bulk_struct_test) analyze_phonons(model_data) - if ref_model_data is not None and 'DOS' in ref_model_data: - ax_DOS.plot(ref_model_data['DOS']['freq'], ref_model_data['DOS']['val'], ":", color='C{}'.format(bulk_i), label=ref_model_name) - if 'DOS' in model_data: - ax_DOS.plot(model_data['DOS']['freq'], model_data['DOS']['val'], "-", color='C{}'.format(bulk_i), label=bulk_struct_test) + if ref_model_data is not None and "DOS" in ref_model_data: + ax_DOS.plot( + ref_model_data["DOS"]["freq"], + ref_model_data["DOS"]["val"], + ":", + color="C{}".format(bulk_i), + label=ref_model_name, + ) + if "DOS" in model_data: + ax_DOS.plot( + model_data["DOS"]["freq"], + model_data["DOS"]["val"], + "-", + color="C{}".format(bulk_i), + label=bulk_struct_test, + ) ax_DOS.set_xlabel("freq (cm$^{-1}$)") ax_DOS.set_ylabel("DOS (arb. units)") ylim = ax_DOS.get_ylim() ax_DOS.set_ylim(0.0, ylim[1]) ax_DOS.legend() - if ref_model_data is not None and 'BAND_PATH' in ref_model_data: - for i in range(ref_model_data['BAND_PATH']['frequencies'].shape[1]): - ax_BP.plot(ref_model_data['BAND_PATH']['positions'], ref_model_data['BAND_PATH']['frequencies'][:,i], ":", color='C{}'.format(bulk_i), - label=ref_model_name if i == 0 else None) - if 'BAND_PATH' in model_data: - for i in range(model_data['BAND_PATH']['frequencies'].shape[1]): - ax_BP.plot(model_data['BAND_PATH']['positions'], model_data['BAND_PATH']['frequencies'][:,i], "-", color='C{}'.format(bulk_i), - label=model_name if i == 0 else None) - - if bulk_i == len(bulk_struct_tests)-1: + if ref_model_data is not None and "BAND_PATH" in ref_model_data: + for i in range(ref_model_data["BAND_PATH"]["frequencies"].shape[1]): + ax_BP.plot( + ref_model_data["BAND_PATH"]["positions"], + ref_model_data["BAND_PATH"]["frequencies"][:, i], + ":", + color="C{}".format(bulk_i), + label=ref_model_name if i == 0 else None, + ) + if "BAND_PATH" in model_data: + for i in range(model_data["BAND_PATH"]["frequencies"].shape[1]): + ax_BP.plot( + model_data["BAND_PATH"]["positions"], + model_data["BAND_PATH"]["frequencies"][:, i], + "-", + color="C{}".format(bulk_i), + label=model_name if i == 0 else None, + ) + + if bulk_i == len(bulk_struct_tests) - 1: ax_BP.set_xlabel("BZ point") ax_BP.set_ylabel("freq. (cm$^{-1}$)") - ax_BP.set_xticks([p for p,l in zip(model_data['BAND_PATH']['positions'], model_data['BAND_PATH']['labels']) if l != '.']) - ax_BP.set_xticklabels([l for l in model_data['BAND_PATH']['labels'] if l != '.']) - ax_BP.set_xlim(model_data['BAND_PATH']['positions'][0],model_data['BAND_PATH']['positions'][-1]) + ax_BP.set_xticks( + [ + p + for p, l in zip( + model_data["BAND_PATH"]["positions"], + model_data["BAND_PATH"]["labels"], + ) + if l != "." + ] + ) + ax_BP.set_xticklabels( + [l for l in model_data["BAND_PATH"]["labels"] if l != "."] + ) + ax_BP.set_xlim( + model_data["BAND_PATH"]["positions"][0], + model_data["BAND_PATH"]["positions"][-1], + ) ylim = ax_BP.get_ylim() - for p, l in zip(model_data['BAND_PATH']['positions'][1:-1], model_data['BAND_PATH']['labels'][1:-1]): - if l != '.': - ax_BP.plot([p,p],ylim, '-', color='black', label=None) + for p, l in zip( + model_data["BAND_PATH"]["positions"][1:-1], + model_data["BAND_PATH"]["labels"][1:-1], + ): + if l != ".": + ax_BP.plot([p, p], ylim, "-", color="black", label=None) ax_BP.set_ylim(ylim) - ax_BP.legend(loc='upper right') - ax_BP.axhline(color='black', linewidth=0.5) + ax_BP.legend(loc="upper right") + ax_BP.axhline(color="black", linewidth=0.5) ax_BP.set_title(bulk_struct_test) - fig_BP.savefig("phonons_BAND_PATH-"+model_name+"-"+bulk_struct_test+".pdf") + fig_BP.savefig( + "phonons_BAND_PATH-" + model_name + "-" + bulk_struct_test + ".pdf" + ) -fig_DOS.savefig("phonons_DOS-"+model_name+".pdf") +fig_DOS.savefig("phonons_DOS-" + model_name + ".pdf") pyplot.clf() print("") diff --git a/testingframework/scripts/analyze_phonon_bulks.py b/testingframework/scripts/analyze_phonon_bulks.py index 26cbee137..beb5c0f0e 100755 --- a/testingframework/scripts/analyze_phonon_bulks.py +++ b/testingframework/scripts/analyze_phonon_bulks.py @@ -3,49 +3,62 @@ import numpy as np from analyze_utils import * import matplotlib -matplotlib.use('PDF') + +matplotlib.use("PDF") from matplotlib import pyplot import phonopy import ase.units -(args, models, tests, default_analysis_settings) = analyze_start(['phonon_bulks_*']) +(args, models, tests, default_analysis_settings) = analyze_start(["phonon_bulks_*"]) data = read_properties(models, tests, args.test_set) ref_model_name = default_analysis_settings["ref_model"] + def analyze_phonons(m_data): THz_per_invcm = ase.units._c * 1.0e-10 - at0 = ase.atoms.Atoms(symbols = m_data['symb'], - scaled_positions = np.asarray(m_data['scaled_pos']), - masses = np.asarray(m_data['m']), cell = np.asarray(m_data['c']), pbc=[True]*3) - phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms(symbols = m_data['symb'], - scaled_positions = np.asarray(m_data['scaled_pos']), - masses = np.asarray(m_data['m']), cell = np.asarray(m_data['c'])) - phonons = phonopy.Phonopy(phonopy_atoms, m_data['n_cell'], factor=m_data['unit_factor']) - phonons.generate_displacements(distance=m_data['dx']) - - phonons.produce_force_constants(forces=np.asarray(m_data['all_forces']), calculate_full_force_constants=True ) + at0 = ase.atoms.Atoms( + symbols=m_data["symb"], + scaled_positions=np.asarray(m_data["scaled_pos"]), + masses=np.asarray(m_data["m"]), + cell=np.asarray(m_data["c"]), + pbc=[True] * 3, + ) + phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms( + symbols=m_data["symb"], + scaled_positions=np.asarray(m_data["scaled_pos"]), + masses=np.asarray(m_data["m"]), + cell=np.asarray(m_data["c"]), + ) + phonons = phonopy.Phonopy( + phonopy_atoms, m_data["n_cell"], factor=m_data["unit_factor"] + ) + phonons.generate_displacements(distance=m_data["dx"]) + + phonons.produce_force_constants( + forces=np.asarray(m_data["all_forces"]), calculate_full_force_constants=True + ) phonons.symmetrize_force_constants() # DOS n_dos_mesh = 16 - phonons.run_mesh( [n_dos_mesh]*3 ) + phonons.run_mesh([n_dos_mesh] * 3) phonons.run_total_dos() - frequencies = phonons.get_total_dos_dict()['frequency_points'] - PHdos = phonons.get_total_dos_dict()['total_dos']/len(at0) + frequencies = phonons.get_total_dos_dict()["frequency_points"] + PHdos = phonons.get_total_dos_dict()["total_dos"] / len(at0) - #contains by columns the frequencies in cm^{-1} and the vDOS - #the vDOS ins in units of "number of states/(unit cell x frequency[cm^{-1}])" + # contains by columns the frequencies in cm^{-1} and the vDOS + # the vDOS ins in units of "number of states/(unit cell x frequency[cm^{-1}])" # i.e. if you integrate the vDOS throughout frequency, it will be 3N, where N is the number of atoms in the unit cell - m_data['DOS'] = { 'freq' : frequencies/THz_per_invcm, 'val' : PHdos*THz_per_invcm } + m_data["DOS"] = {"freq": frequencies / THz_per_invcm, "val": PHdos * THz_per_invcm} # band path - if 'band_path' in m_data: - band_path = m_data['band_path'] + if "band_path" in m_data: + band_path = m_data["band_path"] band_n = [20] lat = at0.get_cell().get_bravais_lattice() @@ -65,23 +78,29 @@ def analyze_phonons(m_data): path_pts.append(np.asarray(special_points[p])) path_labels.append(p) except KeyError: - raise RuntimeError("Failed to find special point {}, known {}".format(p, special_points.keys())) + raise RuntimeError( + "Failed to find special point {}, known {}".format( + p, special_points.keys() + ) + ) if len(pt) == 3: path_pts.append(np.asarray(pt)) path_labels.append("{:.2f}_{:.2f}_{:.2f}".format(*pt)) pt = [] if len(band_n) == 1: - band_n *= len(path_pts)-1 - assert len(band_n) == len(path_pts)-1 + band_n *= len(path_pts) - 1 + assert len(band_n) == len(path_pts) - 1 q_pts = [] q_pt_labels = [] - for (seg_i, (label, n, p0, p1)) in enumerate(zip(path_labels[0:-1], band_n, path_pts[0:-1], path_pts[1:])): + for (seg_i, (label, n, p0, p1)) in enumerate( + zip(path_labels[0:-1], band_n, path_pts[0:-1], path_pts[1:]) + ): for p_i in range(n): - x = float(p_i)/float(n) + x = float(p_i) / float(n) - q_pts.append ( (1.0-x) * p0 + x*p1 ) + q_pts.append((1.0 - x) * p0 + x * p1) if p_i == 0: q_pt_labels.append(label) @@ -93,10 +112,12 @@ def analyze_phonons(m_data): phonons.run_band_structure([q_pts]) bs = phonons.get_band_structure_dict() - m_data['BAND_PATH'] = { - 'positions' : bs['distances'][0], - 'frequencies' : bs['frequencies'][0]/THz_per_invcm, - 'labels' : q_pt_labels } + m_data["BAND_PATH"] = { + "positions": bs["distances"][0], + "frequencies": bs["frequencies"][0] / THz_per_invcm, + "labels": q_pt_labels, + } + phonon_test_names = {} for model_name in models: @@ -125,14 +146,14 @@ def analyze_phonons(m_data): print("analyze model", model_name) fig_DOS = pyplot.figure() - ax_DOS = fig_DOS.add_subplot(1,1,1) + ax_DOS = fig_DOS.add_subplot(1, 1, 1) n_panels = 0 for phonon_test_name in phonon_test_names[model_name]: n_panels += len(data[model_name][phonon_test_name]) print("n_panels", n_panels) - fig_BP = pyplot.figure(figsize=(10,5*n_panels)) + fig_BP = pyplot.figure(figsize=(10, 5 * n_panels)) panel_i = 0 for phonon_test_name in phonon_test_names[model_name]: @@ -141,7 +162,9 @@ def analyze_phonons(m_data): ax_BP = fig_BP.add_subplot(n_panels, 1, panel_i) try: - ref_model_data = data[ref_model_name][phonon_test_name][bulk_struct_test] + ref_model_data = data[ref_model_name][phonon_test_name][ + bulk_struct_test + ] except: ref_model_data = None try: @@ -152,33 +175,72 @@ def analyze_phonons(m_data): print("analyze model-bulk", model_name, bulk_struct_test) analyze_phonons(model_data) - if ref_model_data is not None and 'DOS' in ref_model_data: - ax_DOS.plot(ref_model_data['DOS']['freq'], ref_model_data['DOS']['val'], "-", color='C{}'.format(panel_i-1), label=None) - if 'DOS' in model_data: - ax_DOS.plot(model_data['DOS']['freq'], model_data['DOS']['val'], ":", color='C{}'.format(panel_i-1), label=bulk_struct_test) - - if ref_model_data is not None and 'BAND_PATH' in ref_model_data: - for i in range(ref_model_data['BAND_PATH']['frequencies'].shape[1]): - ax_BP.plot(ref_model_data['BAND_PATH']['positions'], ref_model_data['BAND_PATH']['frequencies'][:,i], "-", color='C{}'.format(panel_i-1), - label=None) - if 'BAND_PATH' in model_data: - for i in range(model_data['BAND_PATH']['frequencies'].shape[1]): - ax_BP.plot(model_data['BAND_PATH']['positions'], model_data['BAND_PATH']['frequencies'][:,i], ":", color='C{}'.format(panel_i-1), - label=bulk_struct_test if i == 0 else None) + if ref_model_data is not None and "DOS" in ref_model_data: + ax_DOS.plot( + ref_model_data["DOS"]["freq"], + ref_model_data["DOS"]["val"], + "-", + color="C{}".format(panel_i - 1), + label=None, + ) + if "DOS" in model_data: + ax_DOS.plot( + model_data["DOS"]["freq"], + model_data["DOS"]["val"], + ":", + color="C{}".format(panel_i - 1), + label=bulk_struct_test, + ) + + if ref_model_data is not None and "BAND_PATH" in ref_model_data: + for i in range(ref_model_data["BAND_PATH"]["frequencies"].shape[1]): + ax_BP.plot( + ref_model_data["BAND_PATH"]["positions"], + ref_model_data["BAND_PATH"]["frequencies"][:, i], + "-", + color="C{}".format(panel_i - 1), + label=None, + ) + if "BAND_PATH" in model_data: + for i in range(model_data["BAND_PATH"]["frequencies"].shape[1]): + ax_BP.plot( + model_data["BAND_PATH"]["positions"], + model_data["BAND_PATH"]["frequencies"][:, i], + ":", + color="C{}".format(panel_i - 1), + label=bulk_struct_test if i == 0 else None, + ) if panel_i == n_panels: ax_BP.set_xlabel("BZ point") ax_BP.set_ylabel("freq. (cm$^{-1}$)") - ax_BP.set_xticks([p for p,l in zip(model_data['BAND_PATH']['positions'], model_data['BAND_PATH']['labels']) if l != '.']) - ax_BP.set_xticklabels([l for l in model_data['BAND_PATH']['labels'] if l != '.']) - ax_BP.set_xlim(model_data['BAND_PATH']['positions'][0],model_data['BAND_PATH']['positions'][-1]) + ax_BP.set_xticks( + [ + p + for p, l in zip( + model_data["BAND_PATH"]["positions"], + model_data["BAND_PATH"]["labels"], + ) + if l != "." + ] + ) + ax_BP.set_xticklabels( + [l for l in model_data["BAND_PATH"]["labels"] if l != "."] + ) + ax_BP.set_xlim( + model_data["BAND_PATH"]["positions"][0], + model_data["BAND_PATH"]["positions"][-1], + ) ylim = ax_BP.get_ylim() - for p, l in zip(model_data['BAND_PATH']['positions'][1:-1], model_data['BAND_PATH']['labels'][1:-1]): - if l != '.': - ax_BP.plot([p,p],ylim, '-', color='black', label=None) + for p, l in zip( + model_data["BAND_PATH"]["positions"][1:-1], + model_data["BAND_PATH"]["labels"][1:-1], + ): + if l != ".": + ax_BP.plot([p, p], ylim, "-", color="black", label=None) ax_BP.set_ylim(ylim) - ax_BP.legend(loc='upper right') - ax_BP.axhline(color='black', linewidth=0.5) + ax_BP.legend(loc="upper right") + ax_BP.axhline(color="black", linewidth=0.5) ax_DOS.set_xlabel("freq (cm$^{-1}$)") ax_DOS.set_ylabel("DOS (arb. units)") @@ -186,8 +248,8 @@ def analyze_phonons(m_data): ax_DOS.set_ylim(0.0, ylim[1]) ax_DOS.legend() - fig_DOS.savefig("phonon_bulks_DOS-"+model_name+".pdf", bbox_inches='tight') - fig_BP.savefig("phonon_bulks_BAND_PATH-"+model_name+".pdf", bbox_inches='tight') + fig_DOS.savefig("phonon_bulks_DOS-" + model_name + ".pdf", bbox_inches="tight") + fig_BP.savefig("phonon_bulks_BAND_PATH-" + model_name + ".pdf", bbox_inches="tight") pyplot.clf() print("") diff --git a/testingframework/scripts/analyze_phonon_bulks_paper.py b/testingframework/scripts/analyze_phonon_bulks_paper.py index 73f89aa36..f9a40a7d3 100644 --- a/testingframework/scripts/analyze_phonon_bulks_paper.py +++ b/testingframework/scripts/analyze_phonon_bulks_paper.py @@ -3,49 +3,62 @@ import numpy as np from analyze_utils import * import matplotlib -matplotlib.use('PDF') + +matplotlib.use("PDF") from matplotlib import pyplot import phonopy import ase.units -(args, models, tests, default_analysis_settings) = analyze_start(['phonon_bulks']) +(args, models, tests, default_analysis_settings) = analyze_start(["phonon_bulks"]) data = read_properties(models, tests, args.test_set) ref_model_name = default_analysis_settings["ref_model"] + def analyze_phonons(m_data): THz_per_invcm = ase.units._c * 1.0e-10 - at0 = ase.atoms.Atoms(symbols = m_data['symb'], - scaled_positions = np.asarray(m_data['scaled_pos']), - masses = np.asarray(m_data['m']), cell = np.asarray(m_data['c']), pbc=[True]*3) - phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms(symbols = m_data['symb'], - scaled_positions = np.asarray(m_data['scaled_pos']), - masses = np.asarray(m_data['m']), cell = np.asarray(m_data['c'])) - phonons = phonopy.Phonopy(phonopy_atoms, m_data['n_cell'], factor=m_data['unit_factor']) - phonons.generate_displacements(distance=m_data['dx']) - - phonons.produce_force_constants(forces=np.asarray(m_data['all_forces']), calculate_full_force_constants=True ) + at0 = ase.atoms.Atoms( + symbols=m_data["symb"], + scaled_positions=np.asarray(m_data["scaled_pos"]), + masses=np.asarray(m_data["m"]), + cell=np.asarray(m_data["c"]), + pbc=[True] * 3, + ) + phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms( + symbols=m_data["symb"], + scaled_positions=np.asarray(m_data["scaled_pos"]), + masses=np.asarray(m_data["m"]), + cell=np.asarray(m_data["c"]), + ) + phonons = phonopy.Phonopy( + phonopy_atoms, m_data["n_cell"], factor=m_data["unit_factor"] + ) + phonons.generate_displacements(distance=m_data["dx"]) + + phonons.produce_force_constants( + forces=np.asarray(m_data["all_forces"]), calculate_full_force_constants=True + ) phonons.symmetrize_force_constants() # DOS n_dos_mesh = 16 - phonons.run_mesh( [n_dos_mesh]*3 ) + phonons.run_mesh([n_dos_mesh] * 3) phonons.run_total_dos() - frequencies = phonons.get_total_dos_dict()['frequency_points'] - PHdos = phonons.get_total_dos_dict()['total_dos'] + frequencies = phonons.get_total_dos_dict()["frequency_points"] + PHdos = phonons.get_total_dos_dict()["total_dos"] - #contains by columns the frequencies in cm^{-1} and the vDOS - #the vDOS ins in units of "number of states/(unit cell x frequency[cm^{-1}])" + # contains by columns the frequencies in cm^{-1} and the vDOS + # the vDOS ins in units of "number of states/(unit cell x frequency[cm^{-1}])" # i.e. if you integrate the vDOS throughout frequency, it will be 3N, where N is the number of atoms in the unit cell - m_data['DOS'] = { 'freq' : frequencies/THz_per_invcm, 'val' : PHdos*THz_per_invcm } + m_data["DOS"] = {"freq": frequencies / THz_per_invcm, "val": PHdos * THz_per_invcm} # band path - if 'band_path' in m_data: - band_path = m_data['band_path'] + if "band_path" in m_data: + band_path = m_data["band_path"] band_n = [20] lat = at0.get_cell().get_bravais_lattice() @@ -65,23 +78,29 @@ def analyze_phonons(m_data): path_pts.append(np.asarray(special_points[p])) path_labels.append(p) except KeyError: - raise RuntimeError("Failed to find special point {}, known {}".format(p, special_points.keys())) + raise RuntimeError( + "Failed to find special point {}, known {}".format( + p, special_points.keys() + ) + ) if len(pt) == 3: path_pts.append(np.asarray(pt)) path_labels.append("{:.2f}_{:.2f}_{:.2f}".format(*pt)) pt = [] if len(band_n) == 1: - band_n *= len(path_pts)-1 - assert len(band_n) == len(path_pts)-1 + band_n *= len(path_pts) - 1 + assert len(band_n) == len(path_pts) - 1 q_pts = [] q_pt_labels = [] - for (seg_i, (label, n, p0, p1)) in enumerate(zip(path_labels[0:-1], band_n, path_pts[0:-1], path_pts[1:])): + for (seg_i, (label, n, p0, p1)) in enumerate( + zip(path_labels[0:-1], band_n, path_pts[0:-1], path_pts[1:]) + ): for p_i in range(n): - x = float(p_i)/float(n) + x = float(p_i) / float(n) - q_pts.append ( (1.0-x) * p0 + x*p1 ) + q_pts.append((1.0 - x) * p0 + x * p1) if p_i == 0: q_pt_labels.append(label) @@ -93,10 +112,12 @@ def analyze_phonons(m_data): phonons.run_band_structure([q_pts]) bs = phonons.get_band_structure_dict() - m_data['BAND_PATH'] = { - 'positions' : bs['distances'][0], - 'frequencies' : bs['frequencies'][0]/THz_per_invcm, - 'labels' : q_pt_labels } + m_data["BAND_PATH"] = { + "positions": bs["distances"][0], + "frequencies": bs["frequencies"][0] / THz_per_invcm, + "labels": q_pt_labels, + } + if ref_model_name in data and "phonon_bulks" in data[ref_model_name]: for (bulk_i, bulk_struct_test) in enumerate(data[ref_model_name]["phonon_bulks"]): @@ -111,18 +132,18 @@ def analyze_phonons(m_data): bulk_struct_tests.append(bulk_struct_test) fig_DOS = pyplot.figure() -ax_DOS = fig_DOS.add_subplot(1,1,1) +ax_DOS = fig_DOS.add_subplot(1, 1, 1) fig_BP = pyplot.figure() -ax_BP = fig_BP.add_subplot(1,1,1) +ax_BP = fig_BP.add_subplot(1, 1, 1) # label_dict = Dict( # # ) -colors = ['red', 'green', 'blue','cyan'] +colors = ["red", "green", "blue", "cyan"] k = 0 -for (j,model_name) in enumerate(models): +for (j, model_name) in enumerate(models): if model_name == ref_model_name and len(models) > 1: continue print("analyze model", model_name) @@ -142,33 +163,62 @@ def analyze_phonons(m_data): print("analyze model-bulk", model_name, bulk_struct_test) analyze_phonons(model_data) - if ref_model_data is not None and 'BAND_PATH' in ref_model_data: - for i in range(ref_model_data['BAND_PATH']['frequencies'].shape[1]): - ax_BP.plot(ref_model_data['BAND_PATH']['positions'], ref_model_data['BAND_PATH']['frequencies'][:,i], "-", color='black', - label=ref_model_name if k == 0 else None) + if ref_model_data is not None and "BAND_PATH" in ref_model_data: + for i in range(ref_model_data["BAND_PATH"]["frequencies"].shape[1]): + ax_BP.plot( + ref_model_data["BAND_PATH"]["positions"], + ref_model_data["BAND_PATH"]["frequencies"][:, i], + "-", + color="black", + label=ref_model_name if k == 0 else None, + ) k += 1 - if 'BAND_PATH' in model_data: - for i in range(model_data['BAND_PATH']['frequencies'].shape[1]): - ax_BP.plot(model_data['BAND_PATH']['positions'], model_data['BAND_PATH']['frequencies'][:,i], "-", color=colors[j], - label=model_name if i == 0 else None) - - ax_BP.set_xticks([p for p,l in zip(model_data['BAND_PATH']['positions'], model_data['BAND_PATH']['labels']) if l != '.']) - ax_BP.set_xticklabels([l for l in model_data['BAND_PATH']['labels'] if l != '.']) - ax_BP.set_xlim(model_data['BAND_PATH']['positions'][0],model_data['BAND_PATH']['positions'][-1]) - - #ax_BP.set_ylim(ylim) + if "BAND_PATH" in model_data: + for i in range(model_data["BAND_PATH"]["frequencies"].shape[1]): + ax_BP.plot( + model_data["BAND_PATH"]["positions"], + model_data["BAND_PATH"]["frequencies"][:, i], + "-", + color=colors[j], + label=model_name if i == 0 else None, + ) + + ax_BP.set_xticks( + [ + p + for p, l in zip( + model_data["BAND_PATH"]["positions"], + model_data["BAND_PATH"]["labels"], + ) + if l != "." + ] + ) + ax_BP.set_xticklabels( + [l for l in model_data["BAND_PATH"]["labels"] if l != "."] + ) + ax_BP.set_xlim( + model_data["BAND_PATH"]["positions"][0], + model_data["BAND_PATH"]["positions"][-1], + ) + + # ax_BP.set_ylim(ylim) ylim = ax_DOS.get_ylim() - if bulk_i == len(bulk_struct_tests)-1: + if bulk_i == len(bulk_struct_tests) - 1: ylim = ax_BP.get_ylim() - for p, l in zip(ref_model_data['BAND_PATH']['positions'][1:-1], ref_model_data['BAND_PATH']['labels'][1:-1]): - if l != '.': - ax_BP.plot([p,p],ylim, '-', color='black', label=None, linewidth=0.5) + for p, l in zip( + ref_model_data["BAND_PATH"]["positions"][1:-1], + ref_model_data["BAND_PATH"]["labels"][1:-1], + ): + if l != ".": + ax_BP.plot( + [p, p], ylim, "-", color="black", label=None, linewidth=0.5 + ) ax_BP.set_xlabel("BZ point") ax_BP.set_ylim(ylim) -ax_BP.legend(loc='upper right') -ax_BP.axhline(color='black', linewidth=0.5) +ax_BP.legend(loc="upper right") +ax_BP.axhline(color="black", linewidth=0.5) ax_BP.set_ylabel("freq. (cm$^{-1}$)") ax_DOS.set_xlabel("freq (cm$^{-1}$)") ax_DOS.set_ylabel("DOS (arb. units)") diff --git a/testingframework/scripts/analyze_phonons.py b/testingframework/scripts/analyze_phonons.py index 6027298f6..355d70262 100755 --- a/testingframework/scripts/analyze_phonons.py +++ b/testingframework/scripts/analyze_phonons.py @@ -3,49 +3,62 @@ import numpy as np from analyze_utils import * import matplotlib -matplotlib.use('PDF') + +matplotlib.use("PDF") from matplotlib import pyplot import phonopy import ase.units -(args, models, tests, default_analysis_settings) = analyze_start(['phonon_bulks_*']) +(args, models, tests, default_analysis_settings) = analyze_start(["phonon_bulks_*"]) data = read_properties(models, tests, args.test_set) ref_model_name = default_analysis_settings["ref_model"] + def analyze_phonons(m_data): THz_per_invcm = ase.units._c * 1.0e-10 - at0 = ase.atoms.Atoms(symbols = m_data['symb'], - scaled_positions = np.asarray(m_data['scaled_pos']), - masses = np.asarray(m_data['m']), cell = np.asarray(m_data['c']), pbc=[True]*3) - phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms(symbols = m_data['symb'], - scaled_positions = np.asarray(m_data['scaled_pos']), - masses = np.asarray(m_data['m']), cell = np.asarray(m_data['c'])) - phonons = phonopy.Phonopy(phonopy_atoms, m_data['n_cell'], factor=m_data['unit_factor']) - phonons.generate_displacements(distance=m_data['dx']) - - phonons.produce_force_constants(forces=np.asarray(m_data['all_forces']), calculate_full_force_constants=True ) + at0 = ase.atoms.Atoms( + symbols=m_data["symb"], + scaled_positions=np.asarray(m_data["scaled_pos"]), + masses=np.asarray(m_data["m"]), + cell=np.asarray(m_data["c"]), + pbc=[True] * 3, + ) + phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms( + symbols=m_data["symb"], + scaled_positions=np.asarray(m_data["scaled_pos"]), + masses=np.asarray(m_data["m"]), + cell=np.asarray(m_data["c"]), + ) + phonons = phonopy.Phonopy( + phonopy_atoms, m_data["n_cell"], factor=m_data["unit_factor"] + ) + phonons.generate_displacements(distance=m_data["dx"]) + + phonons.produce_force_constants( + forces=np.asarray(m_data["all_forces"]), calculate_full_force_constants=True + ) phonons.symmetrize_force_constants() # DOS n_dos_mesh = 16 - phonons.run_mesh( [n_dos_mesh]*3 ) + phonons.run_mesh([n_dos_mesh] * 3) phonons.run_total_dos() - frequencies = phonons.get_total_dos_dict()['frequency_points'] - PHdos = phonons.get_total_dos_dict()['total_dos'] + frequencies = phonons.get_total_dos_dict()["frequency_points"] + PHdos = phonons.get_total_dos_dict()["total_dos"] - #contains by columns the frequencies in cm^{-1} and the vDOS - #the vDOS ins in units of "number of states/(unit cell x frequency[cm^{-1}])" + # contains by columns the frequencies in cm^{-1} and the vDOS + # the vDOS ins in units of "number of states/(unit cell x frequency[cm^{-1}])" # i.e. if you integrate the vDOS throughout frequency, it will be 3N, where N is the number of atoms in the unit cell - m_data['DOS'] = { 'freq' : frequencies/THz_per_invcm, 'val' : PHdos*THz_per_invcm } + m_data["DOS"] = {"freq": frequencies / THz_per_invcm, "val": PHdos * THz_per_invcm} # band path - if 'band_path' in m_data: - band_path = m_data['band_path'] + if "band_path" in m_data: + band_path = m_data["band_path"] band_n = [20] lat = at0.get_cell().get_bravais_lattice() @@ -65,23 +78,29 @@ def analyze_phonons(m_data): path_pts.append(np.asarray(special_points[p])) path_labels.append(p) except KeyError: - raise RuntimeError("Failed to find special point {}, known {}".format(p, special_points.keys())) + raise RuntimeError( + "Failed to find special point {}, known {}".format( + p, special_points.keys() + ) + ) if len(pt) == 3: path_pts.append(np.asarray(pt)) path_labels.append("{:.2f}_{:.2f}_{:.2f}".format(*pt)) pt = [] if len(band_n) == 1: - band_n *= len(path_pts)-1 - assert len(band_n) == len(path_pts)-1 + band_n *= len(path_pts) - 1 + assert len(band_n) == len(path_pts) - 1 q_pts = [] q_pt_labels = [] - for (seg_i, (label, n, p0, p1)) in enumerate(zip(path_labels[0:-1], band_n, path_pts[0:-1], path_pts[1:])): + for (seg_i, (label, n, p0, p1)) in enumerate( + zip(path_labels[0:-1], band_n, path_pts[0:-1], path_pts[1:]) + ): for p_i in range(n): - x = float(p_i)/float(n) + x = float(p_i) / float(n) - q_pts.append ( (1.0-x) * p0 + x*p1 ) + q_pts.append((1.0 - x) * p0 + x * p1) if p_i == 0: q_pt_labels.append(label) @@ -93,10 +112,12 @@ def analyze_phonons(m_data): phonons.run_band_structure([q_pts]) bs = phonons.get_band_structure_dict() - m_data['BAND_PATH'] = { - 'positions' : bs['distances'][0], - 'frequencies' : bs['frequencies'][0]/THz_per_invcm, - 'labels' : q_pt_labels } + m_data["BAND_PATH"] = { + "positions": bs["distances"][0], + "frequencies": bs["frequencies"][0] / THz_per_invcm, + "labels": q_pt_labels, + } + if ref_model_name in data and "phonons" in data[ref_model_name]: for (bulk_i, bulk_struct_test) in enumerate(data[ref_model_name]["phonons"]): @@ -114,14 +135,16 @@ def analyze_phonons(m_data): if model_name == ref_model_name and len(models) > 1: continue print("analyze model", model_name) - fig_DOS = pyplot.figure(figsize=(6,len(models)*4)) + fig_DOS = pyplot.figure(figsize=(6, len(models) * 4)) for (bulk_i, bulk_struct_test) in enumerate(bulk_struct_tests): if "phonons" not in data[model_name]: continue fig_BP = pyplot.figure() - ax_BP = fig_BP.add_subplot(1, 1, 1) #fig_BP.add_subplot(len(data[ref_model_name]["phonons"]),1,bulk_i+1) - ax_DOS = fig_DOS.add_subplot(len(data[model_name]["phonons"]),1,bulk_i+1) + ax_BP = fig_BP.add_subplot( + 1, 1, 1 + ) # fig_BP.add_subplot(len(data[ref_model_name]["phonons"]),1,bulk_i+1) + ax_DOS = fig_DOS.add_subplot(len(data[model_name]["phonons"]), 1, bulk_i + 1) try: ref_model_data = data[ref_model_name]["phonons"][bulk_struct_test] @@ -136,49 +159,92 @@ def analyze_phonons(m_data): print("analyze model-bulk", model_name, bulk_struct_test) analyze_phonons(model_data) - if ref_model_data is not None and 'DOS' in ref_model_data: - ax_DOS.plot(ref_model_data['DOS']['freq'], ref_model_data['DOS']['val'], ":", color='C{}'.format(bulk_i), label=ref_model_name) - if 'DOS' in model_data: - ax_DOS.plot(model_data['DOS']['freq'], model_data['DOS']['val'], "-", color='C{}'.format(bulk_i), label=bulk_struct_test) + if ref_model_data is not None and "DOS" in ref_model_data: + ax_DOS.plot( + ref_model_data["DOS"]["freq"], + ref_model_data["DOS"]["val"], + ":", + color="C{}".format(bulk_i), + label=ref_model_name, + ) + if "DOS" in model_data: + ax_DOS.plot( + model_data["DOS"]["freq"], + model_data["DOS"]["val"], + "-", + color="C{}".format(bulk_i), + label=bulk_struct_test, + ) ax_DOS.set_xlabel("freq (cm$^{-1}$)") ax_DOS.set_ylabel("DOS (arb. units)") ylim = ax_DOS.get_ylim() ax_DOS.set_ylim(0.0, ylim[1]) ax_DOS.legend() - if ref_model_data is not None and 'BAND_PATH' in ref_model_data: - for i in range(ref_model_data['BAND_PATH']['frequencies'].shape[1]): - ax_BP.plot(ref_model_data['BAND_PATH']['positions'], ref_model_data['BAND_PATH']['frequencies'][:,i], ":", color='C{}'.format(bulk_i), - label=ref_model_name if i == 0 else None) - if 'BAND_PATH' in model_data: - for i in range(model_data['BAND_PATH']['frequencies'].shape[1]): - ax_BP.plot(model_data['BAND_PATH']['positions'], model_data['BAND_PATH']['frequencies'][:,i], "-", color='C{}'.format(bulk_i), - label=model_name if i == 0 else None) - f = open("phonons_BAND_PATH-"+model_name+"-"+bulk_struct_test+".dat", "w") - f.write(str(model_data['BAND_PATH']['positions'])) + if ref_model_data is not None and "BAND_PATH" in ref_model_data: + for i in range(ref_model_data["BAND_PATH"]["frequencies"].shape[1]): + ax_BP.plot( + ref_model_data["BAND_PATH"]["positions"], + ref_model_data["BAND_PATH"]["frequencies"][:, i], + ":", + color="C{}".format(bulk_i), + label=ref_model_name if i == 0 else None, + ) + if "BAND_PATH" in model_data: + for i in range(model_data["BAND_PATH"]["frequencies"].shape[1]): + ax_BP.plot( + model_data["BAND_PATH"]["positions"], + model_data["BAND_PATH"]["frequencies"][:, i], + "-", + color="C{}".format(bulk_i), + label=model_name if i == 0 else None, + ) + f = open( + "phonons_BAND_PATH-" + model_name + "-" + bulk_struct_test + ".dat", "w" + ) + f.write(str(model_data["BAND_PATH"]["positions"])) f.write("\n") - f.write(str(model_data['BAND_PATH']['frequencies'][:,:])) + f.write(str(model_data["BAND_PATH"]["frequencies"][:, :])) f.write("\n") f.close() - if bulk_i == len(bulk_struct_tests)-1: + if bulk_i == len(bulk_struct_tests) - 1: ax_BP.set_xlabel("BZ point") ax_BP.set_ylabel("freq. (cm$^{-1}$)") - ax_BP.set_xticks([p for p,l in zip(model_data['BAND_PATH']['positions'], model_data['BAND_PATH']['labels']) if l != '.']) - ax_BP.set_xticklabels([l for l in model_data['BAND_PATH']['labels'] if l != '.']) - ax_BP.set_xlim(model_data['BAND_PATH']['positions'][0],model_data['BAND_PATH']['positions'][-1]) + ax_BP.set_xticks( + [ + p + for p, l in zip( + model_data["BAND_PATH"]["positions"], + model_data["BAND_PATH"]["labels"], + ) + if l != "." + ] + ) + ax_BP.set_xticklabels( + [l for l in model_data["BAND_PATH"]["labels"] if l != "."] + ) + ax_BP.set_xlim( + model_data["BAND_PATH"]["positions"][0], + model_data["BAND_PATH"]["positions"][-1], + ) ylim = ax_BP.get_ylim() - for p, l in zip(model_data['BAND_PATH']['positions'][1:-1], model_data['BAND_PATH']['labels'][1:-1]): - if l != '.': - ax_BP.plot([p,p],ylim, '-', color='black', label=None) + for p, l in zip( + model_data["BAND_PATH"]["positions"][1:-1], + model_data["BAND_PATH"]["labels"][1:-1], + ): + if l != ".": + ax_BP.plot([p, p], ylim, "-", color="black", label=None) ax_BP.set_ylim(ylim) - ax_BP.legend(loc='upper right') - ax_BP.axhline(color='black', linewidth=0.5) + ax_BP.legend(loc="upper right") + ax_BP.axhline(color="black", linewidth=0.5) ax_BP.set_title(bulk_struct_test) - fig_BP.savefig("phonons_BAND_PATH-"+model_name+"-"+bulk_struct_test+".pdf") + fig_BP.savefig( + "phonons_BAND_PATH-" + model_name + "-" + bulk_struct_test + ".pdf" + ) -fig_DOS.savefig("phonons_DOS-"+model_name+".pdf") +fig_DOS.savefig("phonons_DOS-" + model_name + ".pdf") pyplot.clf() print("") diff --git a/testingframework/scripts/analyze_point_defects.py b/testingframework/scripts/analyze_point_defects.py index 00afbb9fc..6db867314 100755 --- a/testingframework/scripts/analyze_point_defects.py +++ b/testingframework/scripts/analyze_point_defects.py @@ -2,10 +2,12 @@ from analyze_utils import * -(args, models, tests, default_analysis_settings) = analyze_start(['point_defect_*']) +(args, models, tests, default_analysis_settings) = analyze_start(["point_defect_*"]) try: - (mcc_compositions, mcc_energies) = get_multicomponent_constraints(args.test_set, models, default_analysis_settings["multicomponent_constraints"]) + (mcc_compositions, mcc_energies) = get_multicomponent_constraints( + args.test_set, models, default_analysis_settings["multicomponent_constraints"] + ) except: (mcc_compositions, mcc_energies) = (None, None) @@ -24,16 +26,24 @@ print("DO {} {}".format(model_name, test_name)) try: - (cur_min_EV, cur_composition) = read_ref_bulk_model_struct(args.test_set, model_name, - data[model_name][test_name]["bulk_struct_test"]) + (cur_min_EV, cur_composition) = read_ref_bulk_model_struct( + args.test_set, + model_name, + data[model_name][test_name]["bulk_struct_test"], + ) except: print("No data") continue try: - (stable_mu_extrema, full_mu_range) = mu_range(cur_min_EV, cur_composition, data[model_name][test_name]["bulk_struct_test"], - mcc_compositions, mcc_energies[model_name]) + (stable_mu_extrema, full_mu_range) = mu_range( + cur_min_EV, + cur_composition, + data[model_name][test_name]["bulk_struct_test"], + mcc_compositions, + mcc_energies[model_name], + ) except: - (stable_mu_extrema, full_mu_range) = (None,None) + (stable_mu_extrema, full_mu_range) = (None, None) # print(model_name, test_name, "stable_mu_extrema", stable_mu_extrema) # print("full_mu_range", full_mu_range) if stable_mu_extrema is not None: @@ -41,7 +51,7 @@ print("stable mu range:") for pt in stable_mu_extrema: for Z in sorted(pt.keys()): - print(" mu_{} = {} ".format(Z, pt[Z]),end='') + print(" mu_{} = {} ".format(Z, pt[Z]), end="") print("") else: print("stable mu range: None") @@ -51,49 +61,77 @@ defect = data[model_name][test_name]["defects"][defect_label] ind = defect_label - Z = defect.get('Z', None) - Ef = defect['Ef'] - Ef0 = defect['Ef0'] + Z = defect.get("Z", None) + Ef = defect["Ef"] + Ef0 = defect["Ef0"] # the following should probably be refactored, to make a more general routine # to determine formation energy of non-stoichiometric defects - if 'dmu' in defect: - n_Z = defect['dmu'][0] - mu_Z = defect['dmu'][1] + if "dmu" in defect: + n_Z = defect["dmu"][0] + mu_Z = defect["dmu"][1] if stable_mu_extrema is None or len(stable_mu_extrema) == 0: - print(f'DEFECT {model_name}, {test_name}, {ind}, {Z}, (Ef0 = {Ef0:.4f} Ef = {Ef:.4f}) but no stable mu range exists') + print( + f"DEFECT {model_name}, {test_name}, {ind}, {Z}, (Ef0 = {Ef0:.4f} Ef = {Ef:.4f}) but no stable mu range exists" + ) else: - mu_min = min([ mu_pt[mu_Z] for mu_pt in stable_mu_extrema] ) - mu_max = max([ mu_pt[mu_Z] for mu_pt in stable_mu_extrema] ) + mu_min = min([mu_pt[mu_Z] for mu_pt in stable_mu_extrema]) + mu_max = max([mu_pt[mu_Z] for mu_pt in stable_mu_extrema]) print("DEFECT", model_name, test_name, "label", ind, "Z", Z) - l1 = f'{Ef0:.4f} + (n_{mu_Z} = {n_Z})*(mu_{mu_Z} = [ {mu_min:.4f} -- {mu_max:.4f} ] ) = [ {Ef0+n_Z*mu_min:.4f} -- {Ef0+n_Z*mu_max:.4f} ]' + l1 = f"{Ef0:.4f} + (n_{mu_Z} = {n_Z})*(mu_{mu_Z} = [ {mu_min:.4f} -- {mu_max:.4f} ] ) = [ {Ef0+n_Z*mu_min:.4f} -- {Ef0+n_Z*mu_max:.4f} ]" print("DEFECT", model_name, test_name, "Ef0", l1) - l2 = f'{Ef:.4f} + (n_{mu_Z} = {n_Z})*(mu_{mu_Z} = [ {mu_min:.4f} -- {mu_max:.4f} ] ) = [ {Ef+n_Z*mu_min:.4f} -- {Ef+n_Z*mu_max:.4f} ]' + l2 = f"{Ef:.4f} + (n_{mu_Z} = {n_Z})*(mu_{mu_Z} = [ {mu_min:.4f} -- {mu_max:.4f} ] ) = [ {Ef+n_Z*mu_min:.4f} -- {Ef+n_Z*mu_max:.4f} ]" print("DEFECT", model_name, test_name, "Ef", l2) table_entry.append((test_name, ind, Z, l1, l2)) else: - l1 = f'{Ef0:.4f}' - l2 = f'{Ef:.4f}' - print("DEFECT", model_name, test_name, "atom",ind, "Z", Z, "Ef0", l1, "Ef", l2) + l1 = f"{Ef0:.4f}" + l2 = f"{Ef:.4f}" + print( + "DEFECT", + model_name, + test_name, + "atom", + ind, + "Z", + Z, + "Ef0", + l1, + "Ef", + l2, + ) table_entry.append((test_name, ind, Z, l1, l2)) for (test_name, ind, Z, Ef0, Ef) in table_entry: - l = test_name+" "+str(Z)+" "+str(ind) + l = test_name + " " + str(Z) + " " + str(ind) if l not in defect_table_data: defect_table_data[l] = {} - defect_table_data[l][model_name] = (Ef0,Ef) + defect_table_data[l][model_name] = (Ef0, Ef) print("") defects_sorted = sorted(defect_table_data.keys()) -defects_sorted_print = [ n.replace("point_defect_","").replace("_"," ") for n in defects_sorted ] -print("\\begin{tabular}{ l & " + " & ".join(["c"]*2*len(defects_sorted)) + " }") -print("model & "+" & ".join( [ "\\multicolumn{{2}}{{c}}{{{}}}".format(n) for n in defects_sorted_print ]) + "\\\\") -print(" & "+" & ".join( [" E$_f^0$ & E$_f$ "]*len(defects_sorted) ),end='') +defects_sorted_print = [ + n.replace("point_defect_", "").replace("_", " ") for n in defects_sorted +] +print("\\begin{tabular}{ l & " + " & ".join(["c"] * 2 * len(defects_sorted)) + " }") +print( + "model & " + + " & ".join( + ["\\multicolumn{{2}}{{c}}{{{}}}".format(n) for n in defects_sorted_print] + ) + + "\\\\" +) +print(" & " + " & ".join([" E$_f^0$ & E$_f$ "] * len(defects_sorted)), end="") for model_name in models: - print("\\\\\n"+model_name.replace("_","\\_"),end='') + print("\\\\\n" + model_name.replace("_", "\\_"), end="") for d in defects_sorted: if model_name in defect_table_data[l]: - print(" & " + "{}".format(defect_table_data[d][model_name][0])+" & "+"{}".format(defect_table_data[d][model_name][1]),end='') + print( + " & " + + "{}".format(defect_table_data[d][model_name][0]) + + " & " + + "{}".format(defect_table_data[d][model_name][1]), + end="", + ) else: - print(" & & ",end='') + print(" & & ", end="") print("\n\\end{tabular}") diff --git a/testingframework/scripts/analyze_qha.py b/testingframework/scripts/analyze_qha.py index 473fb2f55..30ccd95d3 100644 --- a/testingframework/scripts/analyze_qha.py +++ b/testingframework/scripts/analyze_qha.py @@ -5,10 +5,12 @@ from ase.units import _k import matplotlib.pyplot as plt -(args, models, tests, default_analysis_settings) = analyze_start('qha_diamond') +(args, models, tests, default_analysis_settings) = analyze_start("qha_diamond") try: - (mcc_compositions, mcc_energies) = get_multicomponent_constraints(args.test_set, models, default_analysis_settings["multicomponent_constraints"]) + (mcc_compositions, mcc_energies) = get_multicomponent_constraints( + args.test_set, models, default_analysis_settings["multicomponent_constraints"] + ) except: (mcc_compositions, mcc_energies) = (None, None) @@ -16,27 +18,70 @@ from multicomponent_mu_range import mu_range -ref_linestyles=[ "-", "--" ] -other_linestyles=[ ":", "-." ] -struct_colors = [ "black", "red", "blue", "orange", "green", "brown", "grey", "magenta","cyan" ] +ref_linestyles = ["-", "--"] +other_linestyles = [":", "-."] +struct_colors = [ + "black", + "red", + "blue", + "orange", + "green", + "brown", + "grey", + "magenta", + "cyan", +] ref_model_name = default_analysis_settings["ref_model"] # read and parse all data qha_data = read_properties(models, tests, args.test_set) -fig, axs = plt.subplots(3,1, sharex=False, sharey=False,figsize=(6.6,9.9)) +fig, axs = plt.subplots(3, 1, sharex=False, sharey=False, figsize=(6.6, 9.9)) -axs[0].plot(qha_data[ref_model_name]['qha_diamond']['qha_temperature'], qha_data[ref_model_name]['qha_diamond']['qha_heat_capacity'], label=ref_model_name, linestyle=ref_linestyles[0], color="black") -axs[1].plot(qha_data[ref_model_name]['qha_diamond']['qha_temperature'], qha_data[ref_model_name]['qha_diamond']['qha_gruneisen'], label=ref_model_name, linestyle=ref_linestyles[0], color="black") -axs[2].plot(qha_data[ref_model_name]['qha_diamond']['qha_temperature'], qha_data[ref_model_name]['qha_diamond']['qha_thermal_expansion'], label=ref_model_name, linestyle=ref_linestyles[0], color="black") +axs[0].plot( + qha_data[ref_model_name]["qha_diamond"]["qha_temperature"], + qha_data[ref_model_name]["qha_diamond"]["qha_heat_capacity"], + label=ref_model_name, + linestyle=ref_linestyles[0], + color="black", +) +axs[1].plot( + qha_data[ref_model_name]["qha_diamond"]["qha_temperature"], + qha_data[ref_model_name]["qha_diamond"]["qha_gruneisen"], + label=ref_model_name, + linestyle=ref_linestyles[0], + color="black", +) +axs[2].plot( + qha_data[ref_model_name]["qha_diamond"]["qha_temperature"], + qha_data[ref_model_name]["qha_diamond"]["qha_thermal_expansion"], + label=ref_model_name, + linestyle=ref_linestyles[0], + color="black", +) i = 0 for model in sorted(qha_data.keys()): if bool(qha_data[model]) is True and model != ref_model_name: i += 1 - axs[0].plot(qha_data[model]['qha_diamond']['qha_temperature'], qha_data[model]['qha_diamond']['qha_heat_capacity'], label=model, color=struct_colors[i]) - axs[1].plot(qha_data[model]['qha_diamond']['qha_temperature'], qha_data[model]['qha_diamond']['qha_gruneisen'], label=model, color=struct_colors[i]) - axs[2].plot(qha_data[model]['qha_diamond']['qha_temperature'], qha_data[model]['qha_diamond']['qha_thermal_expansion'], label=model, color=struct_colors[i]) + axs[0].plot( + qha_data[model]["qha_diamond"]["qha_temperature"], + qha_data[model]["qha_diamond"]["qha_heat_capacity"], + label=model, + color=struct_colors[i], + ) + axs[1].plot( + qha_data[model]["qha_diamond"]["qha_temperature"], + qha_data[model]["qha_diamond"]["qha_gruneisen"], + label=model, + color=struct_colors[i], + ) + axs[2].plot( + qha_data[model]["qha_diamond"]["qha_temperature"], + qha_data[model]["qha_diamond"]["qha_thermal_expansion"], + label=model, + color=struct_colors[i], + ) axs[0].set_ylabel("Heat Capacity [kb]") axs[1].set_ylabel("Gruneisen Parameter") diff --git a/testingframework/scripts/analyze_surfaces.py b/testingframework/scripts/analyze_surfaces.py index 3ee372509..37bd89047 100755 --- a/testingframework/scripts/analyze_surfaces.py +++ b/testingframework/scripts/analyze_surfaces.py @@ -3,10 +3,12 @@ from analyze_utils import * import numpy as np -(args, models, tests, default_analysis_settings) = analyze_start('surface_*') +(args, models, tests, default_analysis_settings) = analyze_start("surface_*") try: - (mcc_compositions, mcc_energies) = get_multicomponent_constraints(args.test_set, models, default_analysis_settings["multicomponent_constraints"]) + (mcc_compositions, mcc_energies) = get_multicomponent_constraints( + args.test_set, models, default_analysis_settings["multicomponent_constraints"] + ) except: (mcc_compositions, mcc_energies) = (None, None) @@ -25,14 +27,24 @@ print("DO {} {}".format(model_name, test_name)) try: - (cur_min_EV, cur_composition) = read_ref_bulk_model_struct(args.test_set, model_name, data[model_name][test_name]["bulk_struct_test"]) + (cur_min_EV, cur_composition) = read_ref_bulk_model_struct( + args.test_set, + model_name, + data[model_name][test_name]["bulk_struct_test"], + ) except: print("No bulk data") continue try: - (stable_mu_extrema, full_mu_range) = mu_range(cur_min_EV, cur_composition, data[model_name][test_name]["bulk_struct_test"], mcc_compositions, mcc_energies[model_name]) + (stable_mu_extrema, full_mu_range) = mu_range( + cur_min_EV, + cur_composition, + data[model_name][test_name]["bulk_struct_test"], + mcc_compositions, + mcc_energies[model_name], + ) except: - (stable_mu_extrema, full_mu_range) = (None,None) + (stable_mu_extrema, full_mu_range) = (None, None) # print(model_name, test_name, "stable_mu_extrema", stable_mu_extrema) # print("full_mu_range", full_mu_range) if stable_mu_extrema is not None: @@ -40,7 +52,7 @@ print("stable mu range:") for pt in stable_mu_extrema: for Z in sorted(pt.keys()): - print("mu_{} = {} ".format(Z, pt[Z]),end='') + print("mu_{} = {} ".format(Z, pt[Z]), end="") print("") else: print("stable mu range: None") @@ -50,25 +62,32 @@ l_base = "{:.4f}".format(data[model_name][test_name]["Ef"]) l = l_base dmus = data[model_name][test_name]["dmu"] - if dmus is not None and any([dmus[mu_Z] != 0.0 for mu_Z in dmus]): # multi component + if dmus is not None and any( + [dmus[mu_Z] != 0.0 for mu_Z in dmus] + ): # multi component mu_contrib_min_total = 0.0 mu_contrib_max_total = 0.0 - l_dmu = '' + l_dmu = "" for mu_Z, n_dmu in dmus.items(): if n_dmu != 0: any_n_dmu = True - mu_min = min([ mu_pt[int(mu_Z)] for mu_pt in stable_mu_extrema] ) - mu_max = max([ mu_pt[int(mu_Z)] for mu_pt in stable_mu_extrema] ) + mu_min = min([mu_pt[int(mu_Z)] for mu_pt in stable_mu_extrema]) + mu_max = max([mu_pt[int(mu_Z)] for mu_pt in stable_mu_extrema]) mu_contrib_min = np.finfo(float).max mu_contrib_max = -np.finfo(float).max - mu_contrib_min = min(mu_contrib_min, n_dmu*mu_min) - mu_contrib_min = min(mu_contrib_min, n_dmu*mu_max) - mu_contrib_max = max(mu_contrib_max, n_dmu*mu_min) - mu_contrib_max = max(mu_contrib_max, n_dmu*mu_max) - l_dmu += " + ( {:.4f} * mu_{} = [ {:.4f} -- {:.4f} ] )".format(n_dmu, mu_Z, mu_contrib_min, mu_contrib_max) + mu_contrib_min = min(mu_contrib_min, n_dmu * mu_min) + mu_contrib_min = min(mu_contrib_min, n_dmu * mu_max) + mu_contrib_max = max(mu_contrib_max, n_dmu * mu_min) + mu_contrib_max = max(mu_contrib_max, n_dmu * mu_max) + l_dmu += " + ( {:.4f} * mu_{} = [ {:.4f} -- {:.4f} ] )".format( + n_dmu, mu_Z, mu_contrib_min, mu_contrib_max + ) mu_contrib_min_total += mu_contrib_min mu_contrib_max_total += mu_contrib_max - l_dmu += " = [ {:.4f} -- {:.4f} ]".format(data[model_name][test_name]["Ef"] + mu_contrib_min_total,data[model_name][test_name]["Ef"] + mu_contrib_max_total) + l_dmu += " = [ {:.4f} -- {:.4f} ]".format( + data[model_name][test_name]["Ef"] + mu_contrib_min_total, + data[model_name][test_name]["Ef"] + mu_contrib_max_total, + ) l += l_dmu table_entry.append((test_name, l)) @@ -82,16 +101,17 @@ surface_table_data[test_name][model_name] = Ef - surfaces_sorted = sorted(surface_table_data.keys()) -surfaces_sorted_print= ([ n.replace("surface_","").replace("_"," ") for n in surfaces_sorted ]) -print("\\begin{tabular}{ l & " + " & ".join(["c"]*len(surfaces_sorted)) + " }") -print("model & "+" & ".join( [ n for n in surfaces_sorted_print ] ),end='') +surfaces_sorted_print = [ + n.replace("surface_", "").replace("_", " ") for n in surfaces_sorted +] +print("\\begin{tabular}{ l & " + " & ".join(["c"] * len(surfaces_sorted)) + " }") +print("model & " + " & ".join([n for n in surfaces_sorted_print]), end="") for model_name in models: - print("\\\\\n"+model_name.replace("_","\\_"),end='') + print("\\\\\n" + model_name.replace("_", "\\_"), end="") for s in surfaces_sorted: if model_name in surface_table_data[s]: - print(" & " + "{}".format(surface_table_data[s][model_name]),end='') + print(" & " + "{}".format(surface_table_data[s][model_name]), end="") else: - print(" & & ",end='') + print(" & & ", end="") print("\n\\end{tabular}") diff --git a/testingframework/scripts/analyze_utils.py b/testingframework/scripts/analyze_utils.py index 15e6baa64..5673ac65f 100755 --- a/testingframework/scripts/analyze_utils.py +++ b/testingframework/scripts/analyze_utils.py @@ -37,11 +37,13 @@ def get_matching_from_test_sets(test_sets, filename, unique=False): # list of globs files = [] for ts in test_sets: - files.extend(glob.glob(f'{ts}-{filename}')) + files.extend(glob.glob(f"{ts}-{filename}")) if unique: if len(files) > 1: - raise RuntimeError(f'unique but more than one file for {test_sets}, {filename} = {files}') + raise RuntimeError( + f"unique but more than one file for {test_sets}, {filename} = {files}" + ) elif len(files) == 0: return None else: @@ -49,30 +51,46 @@ def get_matching_from_test_sets(test_sets, filename, unique=False): else: return files + # read a reference bulk structure, return lowest E and corresponding V, and composition def read_ref_bulk_model_struct(test_set, model_name, struct_name): # min E from properties - with open(get_matching_from_test_sets(test_set, f'model-{model_name}-test-{struct_name}-properties.json', unique=True) , "r") as f: + with open( + get_matching_from_test_sets( + test_set, + f"model-{model_name}-test-{struct_name}-properties.json", + unique=True, + ), + "r", + ) as f: d = json.load(f) - min_EV = min(d["E_vs_V"], key = lambda x : x[1])[1] + min_EV = min(d["E_vs_V"], key=lambda x: x[1])[1] # composition from relaxed struct - at = ase.io.read(get_matching_from_test_sets(test_set, f'model-{model_name}-test-{struct_name}-relaxed.xyz', unique=True), format="extxyz") + at = ase.io.read( + get_matching_from_test_sets( + test_set, f"model-{model_name}-test-{struct_name}-relaxed.xyz", unique=True + ), + format="extxyz", + ) composition = formula_unit(at.get_atomic_numbers()) return (min_EV, composition) + # get energies and volumes for every element's reference structure, for all models def get_element_ref_structs(test_set, models, element_ref_struct): data = {} for symb in element_ref_struct: struct_name = element_ref_struct[symb] - data[symb] = { "min_Es" : {}, "ref_struct" : struct_name } + data[symb] = {"min_Es": {}, "ref_struct": struct_name} for model_name in models: try: - (min_EV, composition) = read_ref_bulk_model_struct(test_set, model_name, struct_name) + (min_EV, composition) = read_ref_bulk_model_struct( + test_set, model_name, struct_name + ) except: continue data[symb]["min_Es"][model_name] = min_EV @@ -80,12 +98,19 @@ def get_element_ref_structs(test_set, models, element_ref_struct): data[symb]["composition"] = composition return data + # get the multicomponent constraints, from a list or a glob, and store their compositions and energies -def get_multicomponent_constraints(test_set, models, multicomponent_constraints_structs): +def get_multicomponent_constraints( + test_set, models, multicomponent_constraints_structs +): composition_data = {} energy_data = {} if debug: - print("get_multicomponent_constraints", multicomponent_constraints_structs, isinstance(multicomponent_constraints_structs, str)) + print( + "get_multicomponent_constraints", + multicomponent_constraints_structs, + isinstance(multicomponent_constraints_structs, str), + ) for model_name in models: if debug: @@ -93,8 +118,16 @@ def get_multicomponent_constraints(test_set, models, multicomponent_constraints_ energy_data[model_name] = {} if isinstance(multicomponent_constraints_structs, str): # print("globbing multicomponent_constraints_struct") - struct_name_list = get_matching_from_test_sets(test_set, f'model-{model_name}-test-{multicomponent_constraints_structs}-properties.json') - struct_name_list = [ re.sub(f'.*-model-{model_name}-test-', '', x).replace('-properties.json','') for x in struct_name_list ] + struct_name_list = get_matching_from_test_sets( + test_set, + f"model-{model_name}-test-{multicomponent_constraints_structs}-properties.json", + ) + struct_name_list = [ + re.sub(f".*-model-{model_name}-test-", "", x).replace( + "-properties.json", "" + ) + for x in struct_name_list + ] else: # print("not globbing multicomponent_constraints_struct") struct_name_list = multicomponent_constraints_structs @@ -102,50 +135,109 @@ def get_multicomponent_constraints(test_set, models, multicomponent_constraints_ for struct_name in struct_name_list: if debug: - print("get_multicomponent_constraints struct_name",test_set, model_name, struct_name) + print( + "get_multicomponent_constraints struct_name", + test_set, + model_name, + struct_name, + ) try: - (min_EV, composition) = read_ref_bulk_model_struct(test_set, model_name, struct_name) + (min_EV, composition) = read_ref_bulk_model_struct( + test_set, model_name, struct_name + ) energy_data[model_name][struct_name] = min_EV if not "struct_name" in composition_data: composition_data[struct_name] = composition if debug: - print("min_EV, composition ",min_EV, composition) + print("min_EV, composition ", min_EV, composition) except: pass return (composition_data, energy_data) + # start an analysis by parsing arguments, reading defaults -def analyze_start(default_tests=['*']): - parser = argparse.ArgumentParser(description='Analyze bulk lattices') - parser.add_argument('--models', '-m', action='store', nargs='+', type=str, help='models to include', default=['*']) - if not isinstance(default_tests,list): - default_tests=[default_tests] - parser.add_argument('--tests', '-t', action='store', nargs='+', type=str, help='tests to include (globs)', default=default_tests) +def analyze_start(default_tests=["*"]): + parser = argparse.ArgumentParser(description="Analyze bulk lattices") + parser.add_argument( + "--models", + "-m", + action="store", + nargs="+", + type=str, + help="models to include", + default=["*"], + ) + if not isinstance(default_tests, list): + default_tests = [default_tests] + parser.add_argument( + "--tests", + "-t", + action="store", + nargs="+", + type=str, + help="tests to include (globs)", + default=default_tests, + ) # duplicates of stuff in scripts/run-all.py - parser.add_argument('--test_set', '-s', nargs='+', action='store', help='label for tests directories', required=True) - parser.add_argument('--models_path', '-P', action='store', help='path to models directory', default=os.path.join(os.getcwd(),'../models')) - parser.add_argument('--REF_E_offset', type=float, action='store', help='offset of reference model energy/atom', default=0.0) + parser.add_argument( + "--test_set", + "-s", + nargs="+", + action="store", + help="label for tests directories", + required=True, + ) + parser.add_argument( + "--models_path", + "-P", + action="store", + help="path to models directory", + default=os.path.join(os.getcwd(), "../models"), + ) + parser.add_argument( + "--REF_E_offset", + type=float, + action="store", + help="offset of reference model energy/atom", + default=0.0, + ) try: - with open("default_analysis_opts.json","r") as f: + with open("default_analysis_opts.json", "r") as f: try: default_analysis_opts = json.load(f) except Exception as e: sys.stderr.write("ERROR json.load on file default_analysis_opts.json\n") raise e except: - default_analysis_opts=[] + default_analysis_opts = [] args = parser.parse_args(sys.argv[1:] + default_analysis_opts) # from full list of models/tests - models = [ os.path.split(f)[1] for f in list(itertools.chain.from_iterable([ glob.glob(os.path.join(args.models_path, d)) for d in args.models ])) ] - my_path=os.path.dirname(os.path.realpath(__file__)) + models = [ + os.path.split(f)[1] + for f in list( + itertools.chain.from_iterable( + [glob.glob(os.path.join(args.models_path, d)) for d in args.models] + ) + ) + ] + my_path = os.path.dirname(os.path.realpath(__file__)) tests = [] for test_set in args.test_set: - tests_path = os.path.join(my_path,"..","tests",test_set) - tests.extend([ os.path.split(f)[1] for f in list(itertools.chain.from_iterable([ glob.glob(os.path.join(tests_path, d)) for d in args.tests ])) ]) + tests_path = os.path.join(my_path, "..", "tests", test_set) + tests.extend( + [ + os.path.split(f)[1] + for f in list( + itertools.chain.from_iterable( + [glob.glob(os.path.join(tests_path, d)) for d in args.tests] + ) + ) + ] + ) with open("default_analysis_settings.json") as default_analysis_file: try: @@ -156,6 +248,7 @@ def analyze_start(default_tests=['*']): return (args, models, tests, default_analysis_settings) + # read the properties for a set of models and tests with a given system def read_properties(models, tests, test_set): data = {} @@ -166,9 +259,17 @@ def read_properties(models, tests, test_set): for test_name in tests: print(" reading data for test {}".format(test_name)) try: - prop_filename = get_matching_from_test_sets(test_set, f'model-{model_name}-test-{test_name}-properties.json', unique=True) + prop_filename = get_matching_from_test_sets( + test_set, + f"model-{model_name}-test-{test_name}-properties.json", + unique=True, + ) except: - print("Failed to get unique prop_filename for ", test_set, f'model-{model_name}-test-{test_name}-properties.json') + print( + "Failed to get unique prop_filename for ", + test_set, + f"model-{model_name}-test-{test_name}-properties.json", + ) continue try: @@ -181,4 +282,3 @@ def read_properties(models, tests, test_set): data[model_name] = cur_model_data return data - diff --git a/testingframework/scripts/multicomponent_mu_range.py b/testingframework/scripts/multicomponent_mu_range.py index b1c5b76aa..96ba12934 100755 --- a/testingframework/scripts/multicomponent_mu_range.py +++ b/testingframework/scripts/multicomponent_mu_range.py @@ -2,6 +2,7 @@ debug = False + def intersect_half_plane(polygon, L, V): # print "check intersection ", L, V # print "polygon", polygon @@ -11,34 +12,37 @@ def intersect_half_plane(polygon, L, V): new_polygon = [] for e in polygon: # print "check edge ", e - in_0 = sum(L*e[0]) < V - in_1 = sum(L*e[1]) < V + in_0 = sum(L * e[0]) < V + in_1 = sum(L * e[1]) < V # print "in status ", in_0, in_1 if in_0 and in_1: new_polygon.append(e) elif not in_0 and not in_1: continue - else: # intersection + else: # intersection # L . (e0 + x (e1-e0)) = V # L.e0 + x L.(e1-e0) = V # x = (V-L.e0)/(L.(e1-e0)) - x = (V - np.sum(L*e[0]) ) / np.sum(L*(e[1]-e[0])) - intersection_p = e[0] + x*(e[1]-e[0]) - if in_0 and not in_1: # in to out - new_polygon.append( [ e[0], intersection_p ] ) + x = (V - np.sum(L * e[0])) / np.sum(L * (e[1] - e[0])) + intersection_p = e[0] + x * (e[1] - e[0]) + if in_0 and not in_1: # in to out + new_polygon.append([e[0], intersection_p]) last_in_point = intersection_p.copy() - else: # no in_0 and in_1, out to in - if last_in_point is None: # should only happen on first edge + else: # no in_0 and in_1, out to in + if last_in_point is None: # should only happen on first edge first_in_point = intersection_p.copy() else: - new_polygon.append( [ last_in_point, intersection_p ] ) - new_polygon.append( [ intersection_p, e[1] ] ) + new_polygon.append([last_in_point, intersection_p]) + new_polygon.append([intersection_p, e[1]]) if first_in_point is not None: - new_polygon.append( [ last_in_point, first_in_point ] ) + new_polygon.append([last_in_point, first_in_point]) # print "new_polygon ", new_polygon return new_polygon -def mu_range(cur_min_EV, cur_composition, cur_bulk_struct, mcc_compositions, mcc_energies): + +def mu_range( + cur_min_EV, cur_composition, cur_bulk_struct, mcc_compositions, mcc_energies +): if debug: print("mu_range got compositions ", mcc_compositions) print("mu_range got energies ", mcc_energies) @@ -47,14 +51,14 @@ def mu_range(cur_min_EV, cur_composition, cur_bulk_struct, mcc_compositions, mcc n_types = len(cur_composition) Leq = [] print("getting Veq from cur_min_EV, cur_composition") - Veq = cur_min_EV * sum( [x[1] for x in cur_composition ] ) + Veq = cur_min_EV * sum([x[1] for x in cur_composition]) print("mu_range: equality constraint:") cur_elements = [] i_of_element = {} for (i, element) in enumerate(cur_composition): if i > 0: - print("+", end='') - print(" {}*mu_{}".format(element[1], element[0]), end='') + print("+", end="") + print(" {}*mu_{}".format(element[1], element[0]), end="") cur_elements.append(element[0]) Leq.append(element[1]) i_of_element[element[0]] = i @@ -82,17 +86,17 @@ def mu_range(cur_min_EV, cur_composition, cur_bulk_struct, mcc_compositions, mcc # determine inequality Lne_cur = [0] * n_types ## if debug: - ## print " ", struct, mcc_energies, mcc_compositions + ## print " ", struct, mcc_energies, mcc_compositions n_atoms = 0 for (i, element) in enumerate(mcc_compositions[struct]): if i > 0: - print("+", end='') - print(" {}*mu_{}".format(element[1], element[0]), end='') + print("+", end="") + print(" {}*mu_{}".format(element[1], element[0]), end="") n_atoms += element[1] Lne_cur[i_of_element[element[0]]] = element[1] - print(" <= mu_{} = {}".format(struct, mcc_energies[struct]*n_atoms)) + print(" <= mu_{} = {}".format(struct, mcc_energies[struct] * n_atoms)) Lne.append(np.array(Lne_cur)) - Vne.append(mcc_energies[struct]*n_atoms) + Vne.append(mcc_energies[struct] * n_atoms) if debug: for (L, V) in zip(Lne, Vne): @@ -100,23 +104,27 @@ def mu_range(cur_min_EV, cur_composition, cur_bulk_struct, mcc_compositions, mcc full_mu_range = None stable_mu_range = None - if n_types == 2: # binary + if n_types == 2: # binary if debug: - print("****************************************************************************************************") - print("types ", [ (i_of_element[x], x) for x in sorted(i_of_element.keys()) ]) + print( + "****************************************************************************************************" + ) + print("types ", [(i_of_element[x], x) for x in sorted(i_of_element.keys())]) Leq_3 = np.array([Leq[0], Leq[1], 0.0]) - stable_mu_range = [ [ -np.finfo(float).max, None ] , [ np.finfo(float).max, None ] ] + stable_mu_range = [[-np.finfo(float).max, None], [np.finfo(float).max, None]] for (L, V) in zip(Lne, Vne): - if np.all(L == Leq): # skip instance when inequality corresponds to same composition as base structure equilibrium equality + if np.all( + L == Leq + ): # skip instance when inequality corresponds to same composition as base structure equilibrium equality continue if debug: print("inequality") - print("Leq",Leq) - print("L from ne",L) - print("Veq",Veq) - print("V from ne",V) - A_lin_sys = np.array( [Leq, L] ) - b_lin_sys = np.array( [Veq, V] ) + print("Leq", Leq) + print("L from ne", L) + print("Veq", Veq) + print("V from ne", V) + A_lin_sys = np.array([Leq, L]) + b_lin_sys = np.array([Veq, V]) x = np.linalg.solve(A_lin_sys, b_lin_sys) L_3 = np.array([L[0], L[1], 0.0]) if np.cross(Leq_3, L_3)[2] < 0.0: @@ -131,31 +139,33 @@ def mu_range(cur_min_EV, cur_composition, cur_bulk_struct, mcc_compositions, mcc stable_mu_range[0][1] = x[1] full_mu_range = stable_mu_range - elif n_types == 3: # ternary + elif n_types == 3: # ternary if debug: - print("****************************************************************************************************") - print("types ", [ (i_of_element[x], x) for x in sorted(i_of_element.keys()) ]) + print( + "****************************************************************************************************" + ) + print("types ", [(i_of_element[x], x) for x in sorted(i_of_element.keys())]) # do monatomic limits first vertices = [] for (L1, V1) in zip(Lne, Vne): - if sum(L1 != 0) == 1: # monatomic + if sum(L1 != 0) == 1: # monatomic i1 = np.where(L1 != 0)[0][0] - for (L2, V2) in zip(Lne, Vne): # monatomic + for (L2, V2) in zip(Lne, Vne): # monatomic i2 = np.where(L2 != 0)[0][0] if sum(L2 != 0) == 1 and i1 < i2: i3 = [0, 1, 2] i3.remove(i1) i3.remove(i2) i3 = i3[0] - mu_3 = (Veq - Leq[i1]*V1 - Leq[i2]*V2)/Leq[i3] - pt = [ 0 ] * 3 + mu_3 = (Veq - Leq[i1] * V1 - Leq[i2] * V2) / Leq[i3] + pt = [0] * 3 pt[i1] = V1 pt[i2] = V2 pt[i3] = mu_3 vertices.append(np.array(pt)) polygon = [] - for i in range (3): - polygon.append([vertices[i], vertices[(i+1)%3]]) + for i in range(3): + polygon.append([vertices[i], vertices[(i + 1) % 3]]) full_mu_range = [] for e in polygon: full_mu_range.append(e[0]) @@ -163,13 +173,15 @@ def mu_range(cur_min_EV, cur_composition, cur_bulk_struct, mcc_compositions, mcc print("initial polygon ", polygon) for (L, V) in zip(Lne, Vne): if sum(L != 0) > 1: - polygon = intersect_half_plane (polygon, L, V) + polygon = intersect_half_plane(polygon, L, V) if debug: - print("****************************************************************************************************") + print( + "****************************************************************************************************" + ) stable_mu_range = [] for e in polygon: stable_mu_range.append(e[0]) - elif n_types > 1: # n >= 4 + elif n_types > 1: # n >= 4 raise ValueError("Can't do mu_range for %d-ary".format(n_types)) if stable_mu_range is None: diff --git a/testingframework/scripts/run-all.py b/testingframework/scripts/run-all.py index b2393cb46..d64c0b963 100755 --- a/testingframework/scripts/run-all.py +++ b/testingframework/scripts/run-all.py @@ -10,29 +10,78 @@ import itertools import shlex -my_path=os.path.dirname(os.path.realpath(__file__)) - -parser = argparse.ArgumentParser(description='Run all tests on all models. Default command line options in dict of lists in "default_run_opts.json", keys are "global" or regexps matching model names') -parser.add_argument('--test_set', '-s', nargs='+', help='label(s) for tests directories', required=True) -parser.add_argument('--models', '-m', action='store', nargs='+', type=str, help='models to include') -parser.add_argument('--tests', '-t', action='store', nargs='+', type=str, help='tests to include') -parser.add_argument('--omit-tests', '-o', action='store', nargs='+', type=str, help='tests to omit') -parser.add_argument('--force', '-f', action='store_true', help='force rerunning of tests') -parser.add_argument('--bugs', '-b', action='store_true', help='use bugs to generate job scripts') -parser.add_argument('--bugs_np', '-n', help='override number of processor when using bugs') -parser.add_argument('--bugs_host', '-H', help='host to force bugs to use', - default=re.sub('[0-9]*$', '', os.environ.get('HOSTNAME', 'None.FQDN').split('.')[0])) -parser.add_argument('--MPI', '-M', action='store_true', help='use MPI') -parser.add_argument('--OpenMP', '-O', action='store_true', help='use OpenMP') -parser.add_argument('--base_model', '-B', action='store', type=str, help='model to use as initial config for tests where it is enabled') -parser.add_argument('--models_path', '-MP', action='store', type=str, help='path to models directory', default=os.path.join(os.getcwd(),'../models')) -parser.add_argument('--tests_path', '-TP', action='store', type=str, help='path to tests directory (above test_set)', default=os.path.join(my_path,'../tests')) -parser.add_argument('--n_procs', '-N', action='store', type=int, help='number of processors to round to', default=16) +my_path = os.path.dirname(os.path.realpath(__file__)) + +parser = argparse.ArgumentParser( + description='Run all tests on all models. Default command line options in dict of lists in "default_run_opts.json", keys are "global" or regexps matching model names' +) +parser.add_argument( + "--test_set", "-s", nargs="+", help="label(s) for tests directories", required=True +) +parser.add_argument( + "--models", "-m", action="store", nargs="+", type=str, help="models to include" +) +parser.add_argument( + "--tests", "-t", action="store", nargs="+", type=str, help="tests to include" +) +parser.add_argument( + "--omit-tests", "-o", action="store", nargs="+", type=str, help="tests to omit" +) +parser.add_argument( + "--force", "-f", action="store_true", help="force rerunning of tests" +) +parser.add_argument( + "--bugs", "-b", action="store_true", help="use bugs to generate job scripts" +) +parser.add_argument( + "--bugs_np", "-n", help="override number of processor when using bugs" +) +parser.add_argument( + "--bugs_host", + "-H", + help="host to force bugs to use", + default=re.sub( + "[0-9]*$", "", os.environ.get("HOSTNAME", "None.FQDN").split(".")[0] + ), +) +parser.add_argument("--MPI", "-M", action="store_true", help="use MPI") +parser.add_argument("--OpenMP", "-O", action="store_true", help="use OpenMP") +parser.add_argument( + "--base_model", + "-B", + action="store", + type=str, + help="model to use as initial config for tests where it is enabled", +) +parser.add_argument( + "--models_path", + "-MP", + action="store", + type=str, + help="path to models directory", + default=os.path.join(os.getcwd(), "../models"), +) +parser.add_argument( + "--tests_path", + "-TP", + action="store", + type=str, + help="path to tests directory (above test_set)", + default=os.path.join(my_path, "../tests"), +) +parser.add_argument( + "--n_procs", + "-N", + action="store", + type=int, + help="number of processors to round to", + default=16, +) global_default_run_opts = [] default_run_opts = [] if os.path.exists("default_run_opts.json"): - with open("default_run_opts.json","r") as f: + with open("default_run_opts.json", "r") as f: default_run_opts = json.load(f) if "global" in default_run_opts: @@ -45,46 +94,65 @@ tests = None if args.models is not None: print("Models asked for: ", args.models) - models = list(itertools.chain.from_iterable([ glob.glob(os.path.join(args.models_path, d, 'model.py')) for d in args.models ])) + models = list( + itertools.chain.from_iterable( + [ + glob.glob(os.path.join(args.models_path, d, "model.py")) + for d in args.models + ] + ) + ) else: - models = glob.glob(os.path.join(args.models_path, '*', 'model.py')) + models = glob.glob(os.path.join(args.models_path, "*", "model.py")) print("Models path: ", args.models_path) print("Models found: ", models) -models = [ os.path.split(d)[0] for d in models ] +models = [os.path.split(d)[0] for d in models] + def clean_path(p): - if p.startswith(os.environ['HOME']): + if p.startswith(os.environ["HOME"]): p_home = '"$HOME"' - p_rest = p.replace(os.environ['HOME'], '') + p_rest = p.replace(os.environ["HOME"], "") else: - p_home = '' + p_home = "" p_rest = p - return p_home+shlex.quote(p_rest) + return p_home + shlex.quote(p_rest) + tests = [] for test_set in args.test_set: - tests_path = os.path.join(args.tests_path,test_set) + tests_path = os.path.join(args.tests_path, test_set) if args.tests is not None: - tests_t = list(itertools.chain.from_iterable([ glob.glob(os.path.join(tests_path, d, 'test.py')) for d in args.tests ])) + tests_t = list( + itertools.chain.from_iterable( + [glob.glob(os.path.join(tests_path, d, "test.py")) for d in args.tests] + ) + ) else: - tests_t = glob.glob(os.path.join(tests_path, '*', 'test.py')) - tests_t = [ os.path.split(t)[0] for t in tests_t ] + tests_t = glob.glob(os.path.join(tests_path, "*", "test.py")) + tests_t = [os.path.split(t)[0] for t in tests_t] if args.omit_tests is not None: - for omit_test in list(itertools.chain.from_iterable([ glob.glob(os.path.join(tests_path, d)) for d in args.omit_tests ])): + for omit_test in list( + itertools.chain.from_iterable( + [glob.glob(os.path.join(tests_path, d)) for d in args.omit_tests] + ) + ): if omit_test in tests_t: tests_t.remove(omit_test) else: - sys.stderr.write("WARNING: omitted test %s not in list of tests\n" % omit_test) + sys.stderr.write( + "WARNING: omitted test %s not in list of tests\n" % omit_test + ) tests.extend([(test, test_set) for test in tests_t]) force = args.force bugs = args.bugs -run_model_test = os.path.join(my_path,'run-model-test.py') +run_model_test = os.path.join(my_path, "run-model-test.py") -print('Models:', models) -print('Tests:', tests) +print("Models:", models) +print("Tests:", tests) for model in models: model_name = os.path.split(model)[-1] @@ -96,23 +164,32 @@ def clean_path(p): model_default_run_opts = default_run_opts[m] break - args = parser.parse_args(sys.argv[1:] + model_default_run_opts + global_default_run_opts) + args = parser.parse_args( + sys.argv[1:] + model_default_run_opts + global_default_run_opts + ) for test, test_set in tests: test_name = os.path.split(test)[-1] try: - fp = open(model+"/COMPUTATIONAL_COST") + fp = open(model + "/COMPUTATIONAL_COST") model_cost = float(fp.readline().strip()) except: model_cost = 1.0 try: - fp = open(test+"/COMPUTATIONAL_COST") + fp = open(test + "/COMPUTATIONAL_COST") test_cost = float(fp.readline().strip()) except: test_cost = 1.0 if args.bugs_np is None: - np=int(round(int(test_cost*model_cost*args.n_procs)/float(args.n_procs)))*args.n_procs + np = ( + int( + round( + int(test_cost * model_cost * args.n_procs) / float(args.n_procs) + ) + ) + * args.n_procs + ) if np < args.n_procs: np = args.n_procs else: @@ -120,37 +197,51 @@ def clean_path(p): if args.bugs: # only clean for bugs, which will feed path into shell - cmd_args = [ clean_path(run_model_test), clean_path(os.path.join(args.models_path,model_name)), - clean_path(test) ] + cmd_args = [ + clean_path(run_model_test), + clean_path(os.path.join(args.models_path, model_name)), + clean_path(test), + ] else: - cmd_args = [ run_model_test, os.path.join(args.models_path,model_name), test ] - cmd_args += [ '--system_label', test_set ] + cmd_args = [ + run_model_test, + os.path.join(args.models_path, model_name), + test, + ] + cmd_args += ["--system_label", test_set] if force: - cmd_args += [ '-force' ] + cmd_args += ["-force"] if args.base_model is not None: - cmd_args += [ '--base_model', args.base_model ] + cmd_args += ["--base_model", args.base_model] if args.bugs: - ident_string= '{0}_{1}_{2}'.format(test_set, model_name, test_name) - cmd = ['bugs', '-exec=python' ] + ident_string = "{0}_{1}_{2}".format(test_set, model_name, test_name) + cmd = ["bugs", "-exec=python"] if args.MPI: - bugs_script='test.bugs_script_mpi' + bugs_script = "test.bugs_script_mpi" else: - cmd += ['-no_mpirun'] - bugs_script='test.bugs_script' + cmd += ["-no_mpirun"] + bugs_script = "test.bugs_script" if args.OpenMP: - bugs_script+='_openmp' - bugs_script += '.'+args.bugs_host - cmd += [ '-time=96h', f'-np={np}', f'-script={bugs_script}', f'-host={args.bugs_host}', f'-name={ident_string}', - f'-fileroot={ident_string}', '-in_cwd', f'-output=job.{ident_string}' ] + bugs_script += "_openmp" + bugs_script += "." + args.bugs_host + cmd += [ + "-time=96h", + f"-np={np}", + f"-script={bugs_script}", + f"-host={args.bugs_host}", + f"-name={ident_string}", + f"-fileroot={ident_string}", + "-in_cwd", + f"-output=job.{ident_string}", + ] cmd_env = os.environ.copy() - cmd_env['REDIRECT_IO'] = ' '.join(cmd_args) + cmd_env["REDIRECT_IO"] = " ".join(cmd_args) else: - cmd = ['python'] + cmd_args + cmd = ["python"] + cmd_args cmd_env = None print(cmd) # TODO: convert this to using subprocess.run() subprocess.run(cmd, env=cmd_env) - diff --git a/testingframework/scripts/run-model-test.py b/testingframework/scripts/run-model-test.py index 3fcdb8126..c973f2a0a 100755 --- a/testingframework/scripts/run-model-test.py +++ b/testingframework/scripts/run-model-test.py @@ -10,11 +10,12 @@ import time import argparse -if 'USE_MPI' in os.environ: +if "USE_MPI" in os.environ: import mpi4py from quippy.mpi_context import MPI_context - do_io = (mpi4py.MPI.COMM_WORLD.Get_rank() == 0) - print("rank ",mpi4py.MPI.COMM_WORLD.Get_rank(), "io", do_io) + + do_io = mpi4py.MPI.COMM_WORLD.Get_rank() == 0 + print("rank ", mpi4py.MPI.COMM_WORLD.Get_rank(), "io", do_io) else: do_io = True @@ -23,41 +24,64 @@ except: pass -#import logging -#logging.basicConfig(stream=sys.stdout, level=logging.INFO) -#logger = logging.getLogger('ase.optimize.precon') -#logger.propagate = True -#logger.setLevel(logging.DEBUG) - - -parser = argparse.ArgumentParser(description='Run a particular model-test combination') -parser.add_argument('model', type=str, action='store', help='model name') -parser.add_argument('test', type=str, action='store', help='test name') -parser.add_argument('--system_label','-l', type=str, action='store', help='label for tests directory', default='') -parser.add_argument('--force','-f', action='store_true', help='force rerunning of test') -parser.add_argument('--base_model','-B', type=str, action='store', help='optional base model to start from') -parser.add_argument('--no_redirect_io','-N', action='store_true', help='do not redirect io') -parser.add_argument('--no_append_log', dest='append_log', action='store_false', help='overwrite log (.txt) file, rather than appending') +# import logging +# logging.basicConfig(stream=sys.stdout, level=logging.INFO) +# logger = logging.getLogger('ase.optimize.precon') +# logger.propagate = True +# logger.setLevel(logging.DEBUG) + + +parser = argparse.ArgumentParser(description="Run a particular model-test combination") +parser.add_argument("model", type=str, action="store", help="model name") +parser.add_argument("test", type=str, action="store", help="test name") +parser.add_argument( + "--system_label", + "-l", + type=str, + action="store", + help="label for tests directory", + default="", +) +parser.add_argument( + "--force", "-f", action="store_true", help="force rerunning of test" +) +parser.add_argument( + "--base_model", + "-B", + type=str, + action="store", + help="optional base model to start from", +) +parser.add_argument( + "--no_redirect_io", "-N", action="store_true", help="do not redirect io" +) +parser.add_argument( + "--no_append_log", + dest="append_log", + action="store_false", + help="overwrite log (.txt) file, rather than appending", +) args = parser.parse_args() model_path = os.path.split(args.model)[0] if len(model_path) == 0: - model_path = os.path.join("..","..","models") + model_path = os.path.join("..", "..", "models") model_name = os.path.split(args.model)[1] test_path = os.path.split(args.test)[0] if len(test_path) == 0: - test_path = os.path.join("..","..","tests") + test_path = os.path.join("..", "..", "tests") test_name = os.path.split(args.test)[1] force = args.force my_path = os.path.split(os.path.realpath(__file__))[0] # read utilities from current relative path -share_dir = os.path.join(my_path, '..', 'share') -print("share_dir",share_dir) +share_dir = os.path.join(my_path, "..", "share") +print("share_dir", share_dir) sys.path.insert(0, share_dir) import utilities + ## # remove this path, since later relative path will be different ## sys.path.remove(share_dir) @@ -68,7 +92,7 @@ utilities.system_label = args.system_label run_root = utilities.model_test_root() -dir_name = "run_"+run_root # maybe a different name? +dir_name = "run_" + run_root # maybe a different name? if not os.path.exists(dir_name) and do_io: os.mkdir(dir_name) time.sleep(1) @@ -77,7 +101,7 @@ utilities.run_root = run_root utilities.base_run_root = utilities.model_test_root(base_model=True) -json_file_name = os.path.join('..', run_root+'-properties.json') +json_file_name = os.path.join("..", run_root + "-properties.json") if not force and os.path.isfile(json_file_name) and os.path.getsize(json_file_name) > 0: print("%s already exists and is not empty, not rerunning test" % json_file_name) sys.exit(0) @@ -93,70 +117,78 @@ _stdout, _stderr = sys.stdout, sys.stderr if do_io: if args.append_log: - log = open(os.path.join('..',run_root+'.txt'), 'a', 1) + log = open(os.path.join("..", run_root + ".txt"), "a", 1) else: - log = open(os.path.join('..',run_root+'.txt'), 'w', 1) + log = open(os.path.join("..", run_root + ".txt"), "w", 1) sys.stdout, sys.stderr = log, log else: sys.stdout = open(os.devnull, "w") sys.stderr = open(os.devnull, "w") -sys.stdout.write('\n###### START RUN '+time.ctime()+' ######\n') +sys.stdout.write("\n###### START RUN " + time.ctime() + " ######\n") import logging + logging.basicConfig(stream=sys.stdout, level=logging.INFO) -logger = logging.getLogger('ase.optimize.precon') +logger = logging.getLogger("ase.optimize.precon") logger.propagate = True logger.setLevel(logging.INFO) -print('Model {0}, Test {1}'.format(model_name, test_name)) -print('Test run at {0}'.format(datetime.datetime.now().strftime("%Y-%m-%d %H:%M"))) -print('') +print("Model {0}, Test {1}".format(model_name, test_name)) +print("Test run at {0}".format(datetime.datetime.now().strftime("%Y-%m-%d %H:%M"))) +print("") -model_file = os.path.join(model_dir, 'model.py') -print('model file:',model_file) -print('='*60) +model_file = os.path.join(model_dir, "model.py") +print("model file:", model_file) +print("=" * 60) sys.stdout.write(open(model_file).read()) -print('='*60) +print("=" * 60) -test_file = os.path.join(test_dir, 'test.py') -print('test file:', test_file) -print('='*60) +test_file = os.path.join(test_dir, "test.py") +print("test file:", test_file) +print("=" * 60) sys.stdout.write(open(test_file).read()) -print('='*60) +print("=" * 60) -import model # import and run the current model +import model # import and run the current model # adapt model to test, e.g. to set output directory name -if hasattr(model, 'start'): +if hasattr(model, "start"): model.start(test_name) # create a checkpoint file for this specific (model, test) combination -if ('GAP_TESTER_CHECKPOINT' in os.environ and os.environ['GAP_TESTER_CHECKPOINT'] != "") or not hasattr(model, 'no_checkpoint') or not model.no_checkpoint: - checkpoint_file = run_root+'.db' - print('Using checkpoint file',checkpoint_file) - model.calculator = CheckpointCalculator(model.calculator, db=checkpoint_file) +if ( + ( + "GAP_TESTER_CHECKPOINT" in os.environ + and os.environ["GAP_TESTER_CHECKPOINT"] != "" + ) + or not hasattr(model, "no_checkpoint") + or not model.no_checkpoint +): + checkpoint_file = run_root + ".db" + print("Using checkpoint file", checkpoint_file) + model.calculator = CheckpointCalculator(model.calculator, db=checkpoint_file) import test # import and run the current test -print('='*60) -print('Property calculation output:') -print('') +print("=" * 60) +print("Property calculation output:") +print("") # serialise results in machine readable JSON format -json_file = open(json_file_name, 'w') +json_file = open(json_file_name, "w") json.dump(test.properties, json_file) json_file.close() -print('') -print('Summary of computed properties:') +print("") +print("Summary of computed properties:") print(test.properties) -print('='*60) +print("=" * 60) if not args.no_redirect_io: sys.stdout, sys.stderr = _stdout, _stderr if do_io: log.close() -if hasattr(model, 'shutdown'): +if hasattr(model, "shutdown"): model.shutdown() diff --git a/testingframework/share/Bain_path.py b/testingframework/share/Bain_path.py index 2ba26f0d6..d32bea2fa 100644 --- a/testingframework/share/Bain_path.py +++ b/testingframework/share/Bain_path.py @@ -1,24 +1,25 @@ import sys import ase.atoms -from testingframework.share.utilities import get_relaxed_bulk, run_root, relax_config +from testingframework.share.utilities import get_relaxed_bulk, run_root, relax_config import numpy as np import spglib + def do_Bain_path(bulk_struct_test_fcc, bcc_fcc_steps=15, extra_deformation=0.3): - c_a_step = (1.0 - 1.0/np.sqrt(2.0))/(bcc_fcc_steps-1) + c_a_step = (1.0 - 1.0 / np.sqrt(2.0)) / (bcc_fcc_steps - 1) n_steps = bcc_fcc_steps # up c_a_t = 1.0 - n_extra_steps = int(np.ceil( (c_a_t*(1.0+extra_deformation)-c_a_t) / c_a_step )) + n_extra_steps = int(np.ceil((c_a_t * (1.0 + extra_deformation) - c_a_t) / c_a_step)) n_steps += n_extra_steps - c_a_max = 1.0 + c_a_step*n_extra_steps + c_a_max = 1.0 + c_a_step * n_extra_steps # down - c_a_t = 1.0/np.sqrt(2) - n_extra_steps = int(np.ceil( (c_a_t - c_a_t/(1.0+extra_deformation)) / c_a_step )) + c_a_t = 1.0 / np.sqrt(2) + n_extra_steps = int(np.ceil((c_a_t - c_a_t / (1.0 + extra_deformation)) / c_a_step)) n_steps += n_extra_steps - c_a_min = 1.0 / np.sqrt(2) - c_a_step*n_extra_steps + c_a_min = 1.0 / np.sqrt(2) - c_a_step * n_extra_steps properties = {} @@ -26,7 +27,9 @@ def do_Bain_path(bulk_struct_test_fcc, bcc_fcc_steps=15, extra_deformation=0.3): lattice, scaled_positions, numbers = spglib.standardize_cell(source_fcc) - at0_fcc = ase.atoms.Atoms(cell=lattice, scaled_positions=scaled_positions, numbers=numbers, pbc=[True]*3) + at0_fcc = ase.atoms.Atoms( + cell=lattice, scaled_positions=scaled_positions, numbers=numbers, pbc=[True] * 3 + ) # assert normal cell vectors assert np.dot(at0_fcc.cell[0], at0_fcc.cell[1]) == 0 @@ -35,7 +38,7 @@ def do_Bain_path(bulk_struct_test_fcc, bcc_fcc_steps=15, extra_deformation=0.3): # assert that cell[0] || \hat{x}, presumably a assert np.all(at0_fcc.cell[0][1:3] == 0) # assert that cell[0] || \hat{y}, presumably a - assert np.all(at0_fcc.cell[1][[0,2]] == 0) + assert np.all(at0_fcc.cell[1][[0, 2]] == 0) # assert that cell[0] == cell[1] assert np.all(at0_fcc.cell[0][0] == at0_fcc.cell[1][1]) # assert that cell[2] || \hat{z}, presumably c @@ -51,18 +54,28 @@ def do_Bain_path(bulk_struct_test_fcc, bcc_fcc_steps=15, extra_deformation=0.3): # fa = (c/(c_a*a))**(1/3) a = np.linalg.norm(at.cell[0]) c = np.linalg.norm(at.cell[2]) - fa = (c/(c_a*a))**(1/3) - fc = c_a * fa * a/c + fa = (c / (c_a * a)) ** (1 / 3) + fc = c_a * fa * a / c at.set_cell(np.diag((fa, fa, fc)) @ at.cell, True) - at.info['c_a'] = c_a + at.info["c_a"] = c_a - at = relax_config(at, relax_pos=False, relax_cell=True, hydrostatic_strain=True, - refine_symmetry_tol=1.0e-1, keep_symmetry=True, - config_label=f'Bain_path_{c_a:.3}', save_traj=True, from_base_model=True, - save_config=True) + at = relax_config( + at, + relax_pos=False, + relax_cell=True, + hydrostatic_strain=True, + refine_symmetry_tol=1.0e-1, + keep_symmetry=True, + config_label=f"Bain_path_{c_a:.3}", + save_traj=True, + from_base_model=True, + save_config=True, + ) - energies.append((c_a, at.get_potential_energy()/len(at), at.get_stress().tolist())) + energies.append( + (c_a, at.get_potential_energy() / len(at), at.get_stress().tolist()) + ) - properties['Bain_path_E'] = energies + properties["Bain_path_E"] = energies return properties diff --git a/testingframework/share/RSS.py b/testingframework/share/RSS.py index f40b3bb18..45e1f50c2 100644 --- a/testingframework/share/RSS.py +++ b/testingframework/share/RSS.py @@ -1,14 +1,15 @@ import ase.io -from testingframework.share.utilities import robust_minim_cell_pos +from testingframework.share.utilities import robust_minim_cell_pos -def do_RSS(initial_configs_file, index=':', tol=0.01): + +def do_RSS(initial_configs_file, index=":", tol=0.01): import model ats = ase.io.read(initial_configs_file, index) - range_slice_args = [ None if i == '' else int(i) for i in index.split(':')] + range_slice_args = [None if i == "" else int(i) for i in index.split(":")] - print("got index ", index, "range_slice_args",range_slice_args) - print("using i_config",range(len(ats))[slice(*range_slice_args)]) + print("got index ", index, "range_slice_args", range_slice_args) + print("using i_config", range(len(ats))[slice(*range_slice_args)]) energies = [] volumes = [] @@ -17,8 +18,8 @@ def do_RSS(initial_configs_file, index=':', tol=0.01): print("RSS completed minimization") if hasattr(model, "fix_cell_dependence"): model.fix_cell_dependence() - energies.append(at.get_potential_energy()/len(at)) - volumes.append(at.get_volume()/len(at)) + energies.append(at.get_potential_energy() / len(at)) + volumes.append(at.get_volume() / len(at)) ase.io.write("RSS_relaxed_%04d.extxyz" % i_config, at) - return { 'energies' : energies, 'volumes' : volumes } + return {"energies": energies, "volumes": volumes} diff --git a/testingframework/share/antisite.py b/testingframework/share/antisite.py index 2dfd8753c..55ae8a196 100644 --- a/testingframework/share/antisite.py +++ b/testingframework/share/antisite.py @@ -1,9 +1,15 @@ import ase.io, os.path -from testingframework.share.utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate +from testingframework.share.utilities import ( + relax_config, + run_root, + rescale_to_relaxed_bulk, + evaluate, +) import ase.build import numpy as np import spglib + def do_one_antisite_pair(bulk_supercell, bulk_supercell_pe, i1, i2, tol=1.0e-2): assert bulk_supercell.numbers[i1] != bulk_supercell.numbers[i2] @@ -14,15 +20,24 @@ def do_one_antisite_pair(bulk_supercell, bulk_supercell_pe, i1, i2, tol=1.0e-2): antisite.numbers[i2] = Z1 label = "ind_%d_Z_%d_ind_%d_Z_%d" % (i1, Z1, i2, Z2) - unrelaxed_filename=run_root+"-%s-unrelaxed.xyz" % label - ase.io.write(os.path.join("..", unrelaxed_filename), antisite, format='extxyz') + unrelaxed_filename = run_root + "-%s-unrelaxed.xyz" % label + ase.io.write(os.path.join("..", unrelaxed_filename), antisite, format="extxyz") evaluate(antisite) unrelaxed_antisite_pe = antisite.get_potential_energy() - antisite = relax_config(antisite, relax_pos=True, relax_cell=False, tol=tol, save_traj=True, - config_label=label, from_base_model=True, save_config=True, try_restart=True) - relaxed_filename=run_root+"-%s-relaxed.xyz" % label - ase.io.write(os.path.join("..", relaxed_filename), antisite, format='extxyz') + antisite = relax_config( + antisite, + relax_pos=True, + relax_cell=False, + tol=tol, + save_traj=True, + config_label=label, + from_base_model=True, + save_config=True, + try_restart=True, + ) + relaxed_filename = run_root + "-%s-relaxed.xyz" % label + ase.io.write(os.path.join("..", relaxed_filename), antisite, format="extxyz") # already has calculator from relax_configs antisite_pe = antisite.get_potential_energy() @@ -30,34 +45,61 @@ def do_one_antisite_pair(bulk_supercell, bulk_supercell_pe, i1, i2, tol=1.0e-2): Ef = antisite_pe - bulk_supercell_pe print("got antisite", label, "cell energy", antisite_pe, "n_atoms", len(antisite)) print("got bulk energy", bulk_supercell_pe) - return ( label, unrelaxed_filename, Ef0, relaxed_filename, Ef, Z1, Z2 ) + return (label, unrelaxed_filename, Ef0, relaxed_filename, Ef, Z1, Z2) + def do_farthest_inequiv_pairs(test_dir, tol=1.0e-2): print("doing do_farthest_antisite_pairs") - bulk_supercell = ase.io.read(os.path.join(test_dir, "bulk_supercell.xyz"), format="extxyz") + bulk_supercell = ase.io.read( + os.path.join(test_dir, "bulk_supercell.xyz"), format="extxyz" + ) print("got bulk_supercell ", len(bulk_supercell)) bulk = rescale_to_relaxed_bulk(bulk_supercell) # relax bulk supercell positions in case it's only approximate (as it must be for different models), but stick # to relaxed bulk's lattice constants as set by rescale_to_relaxed_bulk - bulk_supercell = relax_config(bulk_supercell, relax_pos=True, relax_cell=False, tol=tol, save_traj=True, - config_label="rescaled_bulk", from_base_model=True, save_config=True) - - ase.io.write(os.path.join("..", run_root+"-rescaled-bulk.xyz"), bulk_supercell, format='extxyz') + bulk_supercell = relax_config( + bulk_supercell, + relax_pos=True, + relax_cell=False, + tol=tol, + save_traj=True, + config_label="rescaled_bulk", + from_base_model=True, + save_config=True, + ) + + ase.io.write( + os.path.join("..", run_root + "-rescaled-bulk.xyz"), + bulk_supercell, + format="extxyz", + ) print("got bulk primitive cell ", bulk.get_cell()) print("got rescaled bulk_supercell cell ", bulk_supercell.get_cell()) - if 'arb_supercell' in bulk_supercell.info: - print("making bulk supercell from", bulk_supercell.info['arb_supercell'].reshape((3,3))) - bulk_supersupercell = ase.build.make_supercell(bulk_supercell, bulk_supercell.info['arb_supercell'].reshape((3,3))) - print("got supersupercell with ", len(bulk_supersupercell), "atoms, cell\n", bulk_supersupercell.get_cell()) + if "arb_supercell" in bulk_supercell.info: + print( + "making bulk supercell from", + bulk_supercell.info["arb_supercell"].reshape((3, 3)), + ) + bulk_supersupercell = ase.build.make_supercell( + bulk_supercell, bulk_supercell.info["arb_supercell"].reshape((3, 3)) + ) + print( + "got supersupercell with ", + len(bulk_supersupercell), + "atoms, cell\n", + bulk_supersupercell.get_cell(), + ) bulk_supersupercell.info.update(bulk_supercell.info) bulk_supercell = bulk_supersupercell sym_data = spglib.get_symmetry_dataset(bulk_supercell, symprec=0.01) - equiv_at = set([tuple(iZ) for iZ in zip(sym_data["equivalent_atoms"], bulk_supercell.numbers)]) + equiv_at = set( + [tuple(iZ) for iZ in zip(sym_data["equivalent_atoms"], bulk_supercell.numbers)] + ) # print("equiv_at", equiv_at) @@ -79,13 +121,31 @@ def do_farthest_inequiv_pairs(test_dir, tol=1.0e-2): evaluate(bulk_supercell) bulk_supercell_pe = bulk_supercell.get_potential_energy() - properties = { "bulk_struct_test" : bulk_supercell.info["bulk_struct_test"], "bulk_E_per_atom" : bulk_supercell_pe / len(bulk_supercell), "defects" : {} } + properties = { + "bulk_struct_test": bulk_supercell.info["bulk_struct_test"], + "bulk_E_per_atom": bulk_supercell_pe / len(bulk_supercell), + "defects": {}, + } for i1, i2 in antisite_list: - (label, unrelaxed_filename, Ef0, relaxed_filename, Ef, Z1, Z2) = do_one_antisite_pair(bulk_supercell, bulk_supercell_pe, i1, i2, tol) - - properties["defects"][label] = { 'Ef0' : Ef0, 'Ef' : Ef, 'unrelaxed_filename' : unrelaxed_filename, 'relaxed_filename' : relaxed_filename, - 'atom_inds' : (int(i1), int(i2)), 'Zs' : (int(Z1), int(Z2)) } + ( + label, + unrelaxed_filename, + Ef0, + relaxed_filename, + Ef, + Z1, + Z2, + ) = do_one_antisite_pair(bulk_supercell, bulk_supercell_pe, i1, i2, tol) + + properties["defects"][label] = { + "Ef0": Ef0, + "Ef": Ef, + "unrelaxed_filename": unrelaxed_filename, + "relaxed_filename": relaxed_filename, + "atom_inds": (int(i1), int(i2)), + "Zs": (int(Z1), int(Z2)), + } print("returning properties", properties) return properties diff --git a/testingframework/share/find_voids.py b/testingframework/share/find_voids.py index 1041fee36..08abfb855 100755 --- a/testingframework/share/find_voids.py +++ b/testingframework/share/find_voids.py @@ -1,47 +1,57 @@ import numpy as np, scipy.spatial, spglib, ase + def find_voids(at, transl_symprec=1.0e-1, symprec=1.0e-2): # save original cell cell_orig = at.get_cell() reciprocal_cell_orig = at.get_reciprocal_cell() # create supercell - at_sc = at * [3,3,3] - at_sc.set_positions(at_sc.get_positions()-np.sum(cell_orig,axis=0)) + at_sc = at * [3, 3, 3] + at_sc.set_positions(at_sc.get_positions() - np.sum(cell_orig, axis=0)) # calculate Voronoi tesselation vor = scipy.spatial.Voronoi(at_sc.get_positions()) # list possible centers from Voronoi vertices that are close to original cell possible_centers_lat = np.matmul(vor.vertices, reciprocal_cell_orig.T) - possible_indices = np.where(np.logical_and(np.all(possible_centers_lat >= -0.1, axis=1), np.all(possible_centers_lat < 1.1, axis = 1)))[0] + possible_indices = np.where( + np.logical_and( + np.all(possible_centers_lat >= -0.1, axis=1), + np.all(possible_centers_lat < 1.1, axis=1), + ) + )[0] # create atoms object with supercell of all possible interstitial positions vertices = vor.vertices[possible_indices] at_w_interst = at.copy() - at_w_interst.extend(ase.Atoms('X{}'.format(len(possible_indices)), positions=vertices)) + at_w_interst.extend( + ase.Atoms("X{}".format(len(possible_indices)), positions=vertices) + ) # eliminate duplicates that are equivalent by translation dists = at_w_interst.get_all_distances(mic=True) del_list = set() - for i in range(len(at_w_interst)-1): - dups = i+1 + np.where(dists[i][i+1:] < transl_symprec)[0] + for i in range(len(at_w_interst) - 1): + dups = i + 1 + np.where(dists[i][i + 1 :] < transl_symprec)[0] del_list = del_list.union(set(dups)) del at_w_interst[list(del_list)] dataset = spglib.get_symmetry_dataset(at_w_interst, symprec) if dataset is not None: - equivalent_indices = set(dataset["equivalent_atoms"][len(at):]) + equivalent_indices = set(dataset["equivalent_atoms"][len(at) :]) else: - equivalent_indices = set(range(len(at)+1,len(at_w_interst))) + equivalent_indices = set(range(len(at) + 1, len(at_w_interst))) pos = at_w_interst.get_positions() voids = [] for i in equivalent_indices: - at_t = at + ase.Atom('H') - p = at_t.get_positions(); p[-1] = pos[i]; at_t.set_positions(p) - d = min(at_t.get_distances(len(at_t)-1, range(len(at_t)-1), mic=True)) + at_t = at + ase.Atom("H") + p = at_t.get_positions() + p[-1] = pos[i] + at_t.set_positions(p) + d = min(at_t.get_distances(len(at_t) - 1, range(len(at_t) - 1), mic=True)) voids.append((d, pos[i][0], pos[i][1], pos[i][2])) - return sorted(voids, key = lambda x : x[0], reverse=True) + return sorted(voids, key=lambda x: x[0], reverse=True) diff --git a/testingframework/share/interstitial.py b/testingframework/share/interstitial.py index 3f6fbd831..7798e16fc 100644 --- a/testingframework/share/interstitial.py +++ b/testingframework/share/interstitial.py @@ -1,68 +1,123 @@ import ase.io, os.path from ase import Atoms -from testingframework.share.utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate +from testingframework.share.utilities import ( + relax_config, + run_root, + rescale_to_relaxed_bulk, + evaluate, +) from ase.neighborlist import NeighborList from ase.constraints import FixedPlane import numpy as np from find_voids import find_voids -def do_one_interstitial(bulk_supercell, bulk_supercell_pe, interstitial_Z, interstitial_pos, label, relax_radial=0.0, relax_symm_break=0.0, nn_cutoff=0.0, tol=1.0e-2): + +def do_one_interstitial( + bulk_supercell, + bulk_supercell_pe, + interstitial_Z, + interstitial_pos, + label, + relax_radial=0.0, + relax_symm_break=0.0, + nn_cutoff=0.0, + tol=1.0e-2, +): interst = bulk_supercell.copy() interst += Atoms(numbers=[interstitial_Z], positions=[interstitial_pos]) - interstitial_i = len(interst)-1 + interstitial_i = len(interst) - 1 if relax_radial != 0.0 or relax_symm_break != 0.0: - nl = NeighborList([nn_cutoff/2.0]*len(bulk_supercell), self_interaction=False, bothways=True) + nl = NeighborList( + [nn_cutoff / 2.0] * len(bulk_supercell), + self_interaction=False, + bothways=True, + ) nl.update(bulk_supercell) indices, offsets = nl.get_neighbors(interstitial_i) offset_factor = relax_radial for i, offset in zip(indices, offsets): - ri = interst.positions[interstitial_i] - (interst.positions[i] + np.dot(offset, interst.get_cell())) - interst.positions[i] += offset_factor*ri - offset_factor += relax_symm_break + ri = interst.positions[interstitial_i] - ( + interst.positions[i] + np.dot(offset, interst.get_cell()) + ) + interst.positions[i] += offset_factor * ri + offset_factor += relax_symm_break if "interstitial_constraint" in bulk_supercell.info: - (constr_type, constr_subtype) = bulk_supercell.info["interstitial_constraint"].split()[0:2] + (constr_type, constr_subtype) = bulk_supercell.info[ + "interstitial_constraint" + ].split()[0:2] if constr_type == "plane": if constr_subtype == "atoms": - indices = [int(i) for i in bulk_supercell.info["interstitial_constraint"].split()[2:]] + indices = [ + int(i) + for i in bulk_supercell.info["interstitial_constraint"].split()[2:] + ] if len(indices) != 3: - raise ValueError("number of indices not 3 for plane atoms '{}'".format(bulk_supercell.info["interstitial_constraint"])) + raise ValueError( + "number of indices not 3 for plane atoms '{}'".format( + bulk_supercell.info["interstitial_constraint"] + ) + ) p = interst.get_positions() - constr_normal = np.cross(p[indices[0]]-p[indices[1]],p[indices[0]]-p[indices[2]]) + constr_normal = np.cross( + p[indices[0]] - p[indices[1]], p[indices[0]] - p[indices[2]] + ) elif constr_subtype == "vector": - constr_normal = np.array(bulk_supercell.info["interstitial_constraint"].split()[2:]) + constr_normal = np.array( + bulk_supercell.info["interstitial_constraint"].split()[2:] + ) else: - raise ValueError("unknown interstitial constraint subtype for plane '{}'".format(bulk_supercell.info["interstitial_constraint"])) + raise ValueError( + "unknown interstitial constraint subtype for plane '{}'".format( + bulk_supercell.info["interstitial_constraint"] + ) + ) print("setting constraint FixedPlane with normal", constr_normal) interst.set_constraint(FixedPlane(interstitial_i, constr_normal)) else: - raise ValueError("unknown interstitial constraint type '{}'".format(bulk_supercell.info["interstitial_constraint"])) + raise ValueError( + "unknown interstitial constraint type '{}'".format( + bulk_supercell.info["interstitial_constraint"] + ) + ) evaluate(interst) unrelaxed_interstitial_pe = interst.get_potential_energy() if len(set(bulk_supercell.get_atomic_numbers())) == 1: - Ebulk = float(len(interst))/float(len(bulk_supercell)) * bulk_supercell_pe + Ebulk = float(len(interst)) / float(len(bulk_supercell)) * bulk_supercell_pe else: Ebulk = bulk_supercell_pe Ef0 = unrelaxed_interstitial_pe - Ebulk - unrelaxed_filename=run_root+"-%s-unrelaxed.xyz" % label - ase.io.write(os.path.join("..",unrelaxed_filename), interst, format='extxyz') + unrelaxed_filename = run_root + "-%s-unrelaxed.xyz" % label + ase.io.write(os.path.join("..", unrelaxed_filename), interst, format="extxyz") - print("got unrelaxed interstitial {} cell energy".format(label), unrelaxed_interstitial_pe) + print( + "got unrelaxed interstitial {} cell energy".format(label), + unrelaxed_interstitial_pe, + ) try: - interst = relax_config(interst, relax_pos=True, relax_cell=False, tol=tol, save_traj=True, - config_label=label, from_base_model=True, save_config=True, try_restart=True) + interst = relax_config( + interst, + relax_pos=True, + relax_cell=False, + tol=tol, + save_traj=True, + config_label=label, + from_base_model=True, + save_config=True, + try_restart=True, + ) - relaxed_filename=run_root+"-%s-relaxed.xyz" % label - ase.io.write(os.path.join("..",relaxed_filename), interst, format='extxyz') + relaxed_filename = run_root + "-%s-relaxed.xyz" % label + ase.io.write(os.path.join("..", relaxed_filename), interst, format="extxyz") interstitial_pe = interst.get_potential_energy() Ef = interstitial_pe - Ebulk @@ -73,73 +128,144 @@ def do_one_interstitial(bulk_supercell, bulk_supercell_pe, interstitial_Z, inter Ef = None print("got bulk energy", Ebulk) - return ( unrelaxed_filename, Ef0, relaxed_filename, Ef, interstitial_i) + return (unrelaxed_filename, Ef0, relaxed_filename, Ef, interstitial_i) def do_all_interstitials(test_dir, nn_cutoff=0.0, tol=1.0e-2): print("doing do_all_interstitials") - bulk_supercell = ase.io.read(os.path.join(test_dir,"bulk_supercell.xyz"), format="extxyz") + bulk_supercell = ase.io.read( + os.path.join(test_dir, "bulk_supercell.xyz"), format="extxyz" + ) print("got bulk_supercell ", len(bulk_supercell)) bulk = rescale_to_relaxed_bulk(bulk_supercell) # relax bulk supercell positions in case it's only approximate (as it must be for different models), but stick # to relaxed bulk's lattice constants as set by rescale_to_relaxed_bulk - bulk_supercell = relax_config(bulk_supercell, relax_pos=True, relax_cell=False, tol=tol, save_traj=True, - config_label="relaxed_bulk", from_base_model=True, save_config=True) + bulk_supercell = relax_config( + bulk_supercell, + relax_pos=True, + relax_cell=False, + tol=tol, + save_traj=True, + config_label="relaxed_bulk", + from_base_model=True, + save_config=True, + ) - ase.io.write(os.path.join("..",run_root+"-rescaled-bulk.xyz"), bulk_supercell, format='extxyz') + ase.io.write( + os.path.join("..", run_root + "-rescaled-bulk.xyz"), + bulk_supercell, + format="extxyz", + ) print("got bulk primitive cell ", bulk.get_cell()) print("got rescaled bulk_supercell cell ", bulk_supercell.get_cell()) - try: # Cartesian 3-vector - interstitial_pos_l = [ np.array([float(x) for x in bulk_supercell.info["interstitials"]]) ] + try: # Cartesian 3-vector + interstitial_pos_l = [ + np.array([float(x) for x in bulk_supercell.info["interstitials"]]) + ] if len(interstitial_pos_l) != 3: raise ValueError("not a 3-vector") except: interstitial_pos_type = bulk_supercell.info["interstitials"].split()[0] if interstitial_pos_type == "mean": - neighbor_indices = [int(i) for i in bulk_supercell.info["interstitials"].split()[1:]] + neighbor_indices = [ + int(i) for i in bulk_supercell.info["interstitials"].split()[1:] + ] if len(neighbor_indices) < 2: - raise ValueError("interstitial position type mean, but {} < 2 indices".format(len(neighbor_indices))) - interstitial_pos_l = [ np.sum(bulk_supercell.get_positions()[neighbor_indices],axis=0) / float(len(neighbor_indices)) ] + raise ValueError( + "interstitial position type mean, but {} < 2 indices".format( + len(neighbor_indices) + ) + ) + interstitial_pos_l = [ + np.sum(bulk_supercell.get_positions()[neighbor_indices], axis=0) + / float(len(neighbor_indices)) + ] elif interstitial_pos_type == "inequivalent": - if 'arb_supercell' in bulk_supercell.info: - print("making bulk supercell from", bulk_supercell.info['arb_supercell'].reshape((3,3)) ) - bulk_supersupercell = ase.build.make_supercell(bulk_supercell, bulk_supercell.info['arb_supercell'].reshape((3,3)) ) - print("got supersupercell with ",len(bulk_supersupercell),"atoms, cell\n",bulk_supersupercell.get_cell()) + if "arb_supercell" in bulk_supercell.info: + print( + "making bulk supercell from", + bulk_supercell.info["arb_supercell"].reshape((3, 3)), + ) + bulk_supersupercell = ase.build.make_supercell( + bulk_supercell, bulk_supercell.info["arb_supercell"].reshape((3, 3)) + ) + print( + "got supersupercell with ", + len(bulk_supersupercell), + "atoms, cell\n", + bulk_supersupercell.get_cell(), + ) voids = find_voids(bulk_supercell) - interstitial_pos_l = [ (v[1], v[2], v[3]) for v in voids ] + interstitial_pos_l = [(v[1], v[2], v[3]) for v in voids] bulk_supersupercell.info.update(bulk_supercell.info) bulk_supercell = bulk_supersupercell else: - raise ValueError("Unknown interstitial position type in '"+bulk_supercell.info["interstitials"]+"'") + raise ValueError( + "Unknown interstitial position type in '" + + bulk_supercell.info["interstitials"] + + "'" + ) evaluate(bulk_supercell) bulk_supercell_pe = bulk_supercell.get_potential_energy() - properties = { "bulk_struct_test" : bulk_supercell.info["bulk_struct_test"], "bulk_E_per_atom" : bulk_supercell_pe / len(bulk_supercell), "defects" : {} } + properties = { + "bulk_struct_test": bulk_supercell.info["bulk_struct_test"], + "bulk_E_per_atom": bulk_supercell_pe / len(bulk_supercell), + "defects": {}, + } - Z_list = ( [ bulk_supercell.info["Zs"] ] if isinstance(bulk_supercell.info["Zs"], (int, np.integer)) - else bulk_supercell.info["Zs"] ) + Z_list = ( + [bulk_supercell.info["Zs"]] + if isinstance(bulk_supercell.info["Zs"], (int, np.integer)) + else bulk_supercell.info["Zs"] + ) for interstitial_Z in Z_list: try: - relax_radial = bulk_supercell.info['relax_radial_{}'.format(interstitial_Z)] + relax_radial = bulk_supercell.info["relax_radial_{}".format(interstitial_Z)] except: relax_radial = 0.0 try: - relax_symm_break = bulk_supercell.info['relax_symm_break_{}'.format(interstitial_Z)] + relax_symm_break = bulk_supercell.info[ + "relax_symm_break_{}".format(interstitial_Z) + ] except: relax_symm_break = 0.0 for interst_i, interst_pos in enumerate(interstitial_pos_l): - label = f'Z_{interstitial_Z}_pos_{interst_i}' - (unrelaxed_filename, Ef0, relaxed_filename, Ef, interstitial_i) = do_one_interstitial(bulk_supercell, bulk_supercell_pe, - interstitial_Z, interst_pos, label, relax_radial, relax_symm_break, nn_cutoff, tol) + label = f"Z_{interstitial_Z}_pos_{interst_i}" + ( + unrelaxed_filename, + Ef0, + relaxed_filename, + Ef, + interstitial_i, + ) = do_one_interstitial( + bulk_supercell, + bulk_supercell_pe, + interstitial_Z, + interst_pos, + label, + relax_radial, + relax_symm_break, + nn_cutoff, + tol, + ) - properties["defects"][label] = { 'Ef0' : Ef0, 'Ef' : Ef, 'unrelaxed_filename' : unrelaxed_filename, 'relaxed_filename' : relaxed_filename, 'atom_ind' : int(interstitial_i), 'Z' : int(interstitial_Z), 'pos_index' : interst_i } + properties["defects"][label] = { + "Ef0": Ef0, + "Ef": Ef, + "unrelaxed_filename": unrelaxed_filename, + "relaxed_filename": relaxed_filename, + "atom_ind": int(interstitial_i), + "Z": int(interstitial_Z), + "pos_index": interst_i, + } if len(set(bulk_supercell.get_atomic_numbers())) != 1: - properties["defects"][label]['dmu'] = [-1, int(interstitial_Z)] + properties["defects"][label]["dmu"] = [-1, int(interstitial_Z)] return properties diff --git a/testingframework/share/lattice.py b/testingframework/share/lattice.py index 31cd58a17..155910031 100644 --- a/testingframework/share/lattice.py +++ b/testingframework/share/lattice.py @@ -1,172 +1,310 @@ import numpy as np -from testingframework.share.utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root import ase.io, sys, os.path from ase.optimize.precon import PreconLBFGS import matscipy.elasticity from ase.units import GPa + # Calculate B for Hexagonal, Tetragonal & Trigonal # DOI: 10.1103/PhysRevB.77.104118 Eq. (29) def HTT_B(c11, c33, c12, c13): - numerator = c33 * (c11 + c12) - 2*c13**2 - denominator = c11 + c12 + 2*c33 - 4*c13 + numerator = c33 * (c11 + c12) - 2 * c13 ** 2 + denominator = c11 + c12 + 2 * c33 - 4 * c13 return numerator / denominator + # Mater Trans v 53 p 1247 (2012), Eq. 4-10 def VRH_B(c11, c33, c12, c13, c44, c66): - Bv = (1.0/9.0)*(2.0*(c11+c12) + c33 + 4.0*c13) - - M = c11 + c12 + 2.0*c33 - 4.0*c13 - Csq = (c11+c12)*c33 - 2.0*c13**2 - Br = Csq/M - - return (Bv+Br)/2.0 - -def calc_E_vs_V(bulk, dV=0.025, n_steps=(-10,10), tol=1e-2, method='lbfgs'): # hack tol to deal with Te C2/m - import model - - V0 = bulk.get_volume() - dV *= V0 - E_vs_V=[] - - scaled_bulk = bulk.copy() - for i in range(0, n_steps[0]-1, -1): - V_cur = scaled_bulk.get_volume() - scaled_bulk.set_cell(scaled_bulk.get_cell()*((V0+i*dV)/V_cur)**(1.0/3.0), scale_atoms=True) - ase.io.write(sys.stdout, scaled_bulk, format='extxyz') - print("trying to relax i",i) - try: - if hasattr(model, "fix_cell_dependence"): - model.fix_cell_dependence(scaled_bulk) - ase.io.write(run_root+"-E_vs_V_%03d-unrelaxed.xyz" % i, scaled_bulk, format='extxyz') - scaled_bulk = relax_config(scaled_bulk, relax_pos=True, relax_cell=True, tol=tol, max_steps=200, save_traj=True, constant_volume=True, method=method, - refine_symmetry_tol=1.0e-1, keep_symmetry=True, config_label="E_vs_V_%03d" % i, from_base_model=True, save_config=True) - except Exception as e: - print("WARNING: failed config in calc_E_vs_V", str(e)) - sys.exit(1) #### NB - break - ase.io.write(sys.stdout, scaled_bulk, format='extxyz') - E_vs_V.insert(0, (scaled_bulk.get_volume()/len(scaled_bulk), scaled_bulk.get_potential_energy()/len(bulk), list(scaled_bulk.get_stress())) ) - - scaled_bulk = bulk.copy() - for i in range(1,n_steps[1]+1): - V_cur = scaled_bulk.get_volume() - scaled_bulk.set_cell(scaled_bulk.get_cell()*((V0+i*dV)/V_cur)**(1.0/3.0), scale_atoms=True) - ase.io.write(sys.stdout, scaled_bulk, format='extxyz') - print("trying to relax i",i) - try: - if hasattr(model, "fix_cell_dependence"): - model.fix_cell_dependence(scaled_bulk) - ase.io.write(run_root+"-E_vs_V_%02d-unrelaxed.xyz" % i, scaled_bulk, format='extxyz') - scaled_bulk = relax_config(scaled_bulk, relax_pos=True, relax_cell=True, tol=tol, max_steps=200, save_traj=True, constant_volume=True, method=method, - refine_symmetry_tol=1.0e-1, keep_symmetry=True, config_label="E_vs_V_%02d" % i, from_base_model=True, save_config=True) - except Exception as e: - print("failed", str(e)) - break - ase.io.write(sys.stdout, scaled_bulk, format='extxyz') - E_vs_V.append( (scaled_bulk.get_volume()/len(scaled_bulk), scaled_bulk.get_potential_energy()/len(bulk), list(scaled_bulk.get_stress())) ) - - if hasattr(model, "fix_cell_dependence"): - model.fix_cell_dependence() - - return E_vs_V - - -def do_lattice(test_dir, lattice_type, dV=0.025, n_steps=(-10,10), tol=1.0e-2, method='lbfgs', applied_P=0.0): - - import model - bulk = ase.io.read(test_dir+"/bulk.xyz", format="extxyz") - - results_dict = {} - - print("relax bulk") - # relax the initial unit cell and atomic positions - (orig_cell, new_cell) = (None, None) - while new_cell is None or np.max(np.abs(np.dot(np.linalg.inv(new_cell),orig_cell) - np.eye(3))) > 0.05: - if hasattr(model, "fix_cell_dependence"): - model.fix_cell_dependence(bulk) - orig_cell = bulk.get_cell() - bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, save_traj=True, method=method, - refine_symmetry_tol=1.0e-2, keep_symmetry=True, config_label="bulk", from_base_model=True, save_config=True, applied_P=applied_P) - new_cell = bulk.get_cell() - if hasattr(model, "fix_cell_dependence"): - model.fix_cell_dependence() - else: - break - - print("final relaxed bulk") - ase.io.write(sys.stdout, bulk, format='extxyz') - ase.io.write(os.path.join("..",run_root+"-relaxed.xyz"), bulk, format='extxyz') - - print("calculating E vs. V") - E_vs_V = calc_E_vs_V(bulk, dV=dV, n_steps=n_steps, tol=tol) - results_dict.update({ 'E_vs_V' : E_vs_V }) - - print("calculating elastic constants") - - if hasattr(model, "fix_cell_dependence"): - model.fix_cell_dependence(bulk) - - opt = lambda atoms, **kwargs: PreconLBFGS(atoms, **kwargs) - if lattice_type == 'cubic': - elastic_consts = matscipy.elasticity.fit_elastic_constants(bulk, symmetry='cubic', optimizer=opt, logfile=sys.stdout) - c11 = elastic_consts[0][0,0]/GPa - c12 = elastic_consts[0][0,1]/GPa - c44 = elastic_consts[0][3,3]/GPa - results_dict.update({'c11' : c11, 'c12': c12, 'c44' : c44, 'B' : (c11+2.0*c12)/3.0}) - elif lattice_type == 'orthorhombic': - elastic_consts = matscipy.elasticity.fit_elastic_constants(bulk, optimizer=opt, logfile=sys.stdout) - c11 = elastic_consts[0][0,0]/GPa - c22 = elastic_consts[0][1,1]/GPa - c33 = elastic_consts[0][2,2]/GPa - c12 = elastic_consts[0][0,1]/GPa - c13 = elastic_consts[0][0,2]/GPa - c23 = elastic_consts[0][1,2]/GPa - c44 = elastic_consts[0][3,3]/GPa - c55 = elastic_consts[0][4,4]/GPa - c66 = elastic_consts[0][5,5]/GPa - results_dict.update({'c11' : c11, 'c22' : c22, 'c33' : c33, 'c12': c12, 'c13' : c13, 'c23' : c23, - 'c44' : c44, 'c55' : c55, 'c66' : c66}) - elif lattice_type == 'tetragonal': - elastic_consts = matscipy.elasticity.fit_elastic_constants(bulk, symmetry='tetragonal_high', optimizer=opt, logfile=sys.stdout) - c11 = elastic_consts[0][0,0]/GPa - c33 = elastic_consts[0][2,2]/GPa - c12 = elastic_consts[0][0,1]/GPa - c13 = elastic_consts[0][0,2]/GPa - c44 = elastic_consts[0][3,3]/GPa - c66 = elastic_consts[0][5,5]/GPa - results_dict.update({'c11' : c11, 'c33' : c33, 'c12': c12, 'c13' : c13, 'c44' : c44, 'c66' : c66, - 'B' : VRH_B(c11, c33, c12, c13, c44, c66)}) - elif lattice_type == 'hexagonal': - # Need to check if hexagonal structures are truly trigonal_high - # symmetry=triginal_high not hexagonal until matscipy is debugged - elastic_consts = matscipy.elasticity.fit_elastic_constants(bulk, symmetry='trigonal_high', optimizer=opt, logfile=sys.stdout) - c11 = elastic_consts[0][0,0]/GPa - c33 = elastic_consts[0][2,2]/GPa - c12 = elastic_consts[0][0,1]/GPa - c13 = elastic_consts[0][0,2]/GPa - c44 = elastic_consts[0][3,3]/GPa - c14 = elastic_consts[0][0,3]/GPa - c15 = elastic_consts[0][0,4]/GPa - c25 = elastic_consts[0][1,4]/GPa - c66 = elastic_consts[0][5,5]/GPa - results_dict.update({'c11' : c11, 'c33' : c33, 'c12': c12, 'c13' : c13, 'c44' : c44, 'c14' : c14, - 'c15' : c15, 'c25' : c25, 'c66' : c66, 'B' : HTT_B(c11, c33, c12, c13)}) - elif lattice_type == 'trigonal': - elastic_consts = matscipy.elasticity.fit_elastic_constants(bulk, symmetry='trigonal_high', optimizer=opt, logfile=sys.stdout) - c11 = elastic_consts[0][0,0]/GPa - c33 = elastic_consts[0][2,2]/GPa - c12 = elastic_consts[0][0,1]/GPa - c13 = elastic_consts[0][0,2]/GPa - c44 = elastic_consts[0][3,3]/GPa - c14 = elastic_consts[0][0,3]/GPa - c15 = elastic_consts[0][0,4]/GPa - c25 = elastic_consts[0][1,4]/GPa - c66 = elastic_consts[0][5,5]/GPa - results_dict.update({'c11' : c11, 'c33' : c33, 'c12': c12, 'c13' : c13, 'c44' : c44, 'c14' : c14, - 'c15' : c15, 'c25' : c25, 'c66' : c66, 'B' : HTT_B(c11, c33, c12, c13)}) - - if hasattr(model, "fix_cell_dependence"): - model.fix_cell_dependence() - - return results_dict + Bv = (1.0 / 9.0) * (2.0 * (c11 + c12) + c33 + 4.0 * c13) + + M = c11 + c12 + 2.0 * c33 - 4.0 * c13 + Csq = (c11 + c12) * c33 - 2.0 * c13 ** 2 + Br = Csq / M + + return (Bv + Br) / 2.0 + + +def calc_E_vs_V( + bulk, dV=0.025, n_steps=(-10, 10), tol=1e-2, method="lbfgs" +): # hack tol to deal with Te C2/m + import model + + V0 = bulk.get_volume() + dV *= V0 + E_vs_V = [] + + scaled_bulk = bulk.copy() + for i in range(0, n_steps[0] - 1, -1): + V_cur = scaled_bulk.get_volume() + scaled_bulk.set_cell( + scaled_bulk.get_cell() * ((V0 + i * dV) / V_cur) ** (1.0 / 3.0), + scale_atoms=True, + ) + ase.io.write(sys.stdout, scaled_bulk, format="extxyz") + print("trying to relax i", i) + try: + if hasattr(model, "fix_cell_dependence"): + model.fix_cell_dependence(scaled_bulk) + ase.io.write( + run_root + "-E_vs_V_%03d-unrelaxed.xyz" % i, + scaled_bulk, + format="extxyz", + ) + scaled_bulk = relax_config( + scaled_bulk, + relax_pos=True, + relax_cell=True, + tol=tol, + max_steps=200, + save_traj=True, + constant_volume=True, + method=method, + refine_symmetry_tol=1.0e-1, + keep_symmetry=True, + config_label="E_vs_V_%03d" % i, + from_base_model=True, + save_config=True, + ) + except Exception as e: + print("WARNING: failed config in calc_E_vs_V", str(e)) + sys.exit(1) #### NB + break + ase.io.write(sys.stdout, scaled_bulk, format="extxyz") + E_vs_V.insert( + 0, + ( + scaled_bulk.get_volume() / len(scaled_bulk), + scaled_bulk.get_potential_energy() / len(bulk), + list(scaled_bulk.get_stress()), + ), + ) + + scaled_bulk = bulk.copy() + for i in range(1, n_steps[1] + 1): + V_cur = scaled_bulk.get_volume() + scaled_bulk.set_cell( + scaled_bulk.get_cell() * ((V0 + i * dV) / V_cur) ** (1.0 / 3.0), + scale_atoms=True, + ) + ase.io.write(sys.stdout, scaled_bulk, format="extxyz") + print("trying to relax i", i) + try: + if hasattr(model, "fix_cell_dependence"): + model.fix_cell_dependence(scaled_bulk) + ase.io.write( + run_root + "-E_vs_V_%02d-unrelaxed.xyz" % i, + scaled_bulk, + format="extxyz", + ) + scaled_bulk = relax_config( + scaled_bulk, + relax_pos=True, + relax_cell=True, + tol=tol, + max_steps=200, + save_traj=True, + constant_volume=True, + method=method, + refine_symmetry_tol=1.0e-1, + keep_symmetry=True, + config_label="E_vs_V_%02d" % i, + from_base_model=True, + save_config=True, + ) + except Exception as e: + print("failed", str(e)) + break + ase.io.write(sys.stdout, scaled_bulk, format="extxyz") + E_vs_V.append( + ( + scaled_bulk.get_volume() / len(scaled_bulk), + scaled_bulk.get_potential_energy() / len(bulk), + list(scaled_bulk.get_stress()), + ) + ) + + if hasattr(model, "fix_cell_dependence"): + model.fix_cell_dependence() + + return E_vs_V + + +def do_lattice( + test_dir, + lattice_type, + dV=0.025, + n_steps=(-10, 10), + tol=1.0e-2, + method="lbfgs", + applied_P=0.0, +): + + import model + + bulk = ase.io.read(test_dir + "/bulk.xyz", format="extxyz") + + results_dict = {} + + print("relax bulk") + # relax the initial unit cell and atomic positions + (orig_cell, new_cell) = (None, None) + while ( + new_cell is None + or np.max(np.abs(np.dot(np.linalg.inv(new_cell), orig_cell) - np.eye(3))) > 0.05 + ): + if hasattr(model, "fix_cell_dependence"): + model.fix_cell_dependence(bulk) + orig_cell = bulk.get_cell() + bulk = relax_config( + bulk, + relax_pos=True, + relax_cell=True, + tol=tol, + save_traj=True, + method=method, + refine_symmetry_tol=1.0e-2, + keep_symmetry=True, + config_label="bulk", + from_base_model=True, + save_config=True, + applied_P=applied_P, + ) + new_cell = bulk.get_cell() + if hasattr(model, "fix_cell_dependence"): + model.fix_cell_dependence() + else: + break + + print("final relaxed bulk") + ase.io.write(sys.stdout, bulk, format="extxyz") + ase.io.write(os.path.join("..", run_root + "-relaxed.xyz"), bulk, format="extxyz") + + print("calculating E vs. V") + E_vs_V = calc_E_vs_V(bulk, dV=dV, n_steps=n_steps, tol=tol) + results_dict.update({"E_vs_V": E_vs_V}) + + print("calculating elastic constants") + + if hasattr(model, "fix_cell_dependence"): + model.fix_cell_dependence(bulk) + + opt = lambda atoms, **kwargs: PreconLBFGS(atoms, **kwargs) + if lattice_type == "cubic": + elastic_consts = matscipy.elasticity.fit_elastic_constants( + bulk, symmetry="cubic", optimizer=opt, logfile=sys.stdout + ) + c11 = elastic_consts[0][0, 0] / GPa + c12 = elastic_consts[0][0, 1] / GPa + c44 = elastic_consts[0][3, 3] / GPa + results_dict.update( + {"c11": c11, "c12": c12, "c44": c44, "B": (c11 + 2.0 * c12) / 3.0} + ) + elif lattice_type == "orthorhombic": + elastic_consts = matscipy.elasticity.fit_elastic_constants( + bulk, optimizer=opt, logfile=sys.stdout + ) + c11 = elastic_consts[0][0, 0] / GPa + c22 = elastic_consts[0][1, 1] / GPa + c33 = elastic_consts[0][2, 2] / GPa + c12 = elastic_consts[0][0, 1] / GPa + c13 = elastic_consts[0][0, 2] / GPa + c23 = elastic_consts[0][1, 2] / GPa + c44 = elastic_consts[0][3, 3] / GPa + c55 = elastic_consts[0][4, 4] / GPa + c66 = elastic_consts[0][5, 5] / GPa + results_dict.update( + { + "c11": c11, + "c22": c22, + "c33": c33, + "c12": c12, + "c13": c13, + "c23": c23, + "c44": c44, + "c55": c55, + "c66": c66, + } + ) + elif lattice_type == "tetragonal": + elastic_consts = matscipy.elasticity.fit_elastic_constants( + bulk, symmetry="tetragonal_high", optimizer=opt, logfile=sys.stdout + ) + c11 = elastic_consts[0][0, 0] / GPa + c33 = elastic_consts[0][2, 2] / GPa + c12 = elastic_consts[0][0, 1] / GPa + c13 = elastic_consts[0][0, 2] / GPa + c44 = elastic_consts[0][3, 3] / GPa + c66 = elastic_consts[0][5, 5] / GPa + results_dict.update( + { + "c11": c11, + "c33": c33, + "c12": c12, + "c13": c13, + "c44": c44, + "c66": c66, + "B": VRH_B(c11, c33, c12, c13, c44, c66), + } + ) + elif lattice_type == "hexagonal": + # Need to check if hexagonal structures are truly trigonal_high + # symmetry=triginal_high not hexagonal until matscipy is debugged + elastic_consts = matscipy.elasticity.fit_elastic_constants( + bulk, symmetry="trigonal_high", optimizer=opt, logfile=sys.stdout + ) + c11 = elastic_consts[0][0, 0] / GPa + c33 = elastic_consts[0][2, 2] / GPa + c12 = elastic_consts[0][0, 1] / GPa + c13 = elastic_consts[0][0, 2] / GPa + c44 = elastic_consts[0][3, 3] / GPa + c14 = elastic_consts[0][0, 3] / GPa + c15 = elastic_consts[0][0, 4] / GPa + c25 = elastic_consts[0][1, 4] / GPa + c66 = elastic_consts[0][5, 5] / GPa + results_dict.update( + { + "c11": c11, + "c33": c33, + "c12": c12, + "c13": c13, + "c44": c44, + "c14": c14, + "c15": c15, + "c25": c25, + "c66": c66, + "B": HTT_B(c11, c33, c12, c13), + } + ) + elif lattice_type == "trigonal": + elastic_consts = matscipy.elasticity.fit_elastic_constants( + bulk, symmetry="trigonal_high", optimizer=opt, logfile=sys.stdout + ) + c11 = elastic_consts[0][0, 0] / GPa + c33 = elastic_consts[0][2, 2] / GPa + c12 = elastic_consts[0][0, 1] / GPa + c13 = elastic_consts[0][0, 2] / GPa + c44 = elastic_consts[0][3, 3] / GPa + c14 = elastic_consts[0][0, 3] / GPa + c15 = elastic_consts[0][0, 4] / GPa + c25 = elastic_consts[0][1, 4] / GPa + c66 = elastic_consts[0][5, 5] / GPa + results_dict.update( + { + "c11": c11, + "c33": c33, + "c12": c12, + "c13": c13, + "c44": c44, + "c14": c14, + "c15": c15, + "c25": c25, + "c66": c66, + "B": HTT_B(c11, c33, c12, c13), + } + ) + + if hasattr(model, "fix_cell_dependence"): + model.fix_cell_dependence() + + return results_dict diff --git a/testingframework/share/phonons.py b/testingframework/share/phonons.py index 8d931095a..09fd7a5e1 100644 --- a/testingframework/share/phonons.py +++ b/testingframework/share/phonons.py @@ -1,22 +1,32 @@ import sys -from testingframework.share.utilities import * +from testingframework.share.utilities import * import numpy as np import phonopy import ase.units + def do_phonons(bulk_struct_tests, n_supercell, band_paths=None, dx=0.01): if band_paths is not None and len(band_paths) != len(bulk_struct_tests): - raise RuntimeError("got {} bulk structs but different {} band paths".format(len(bulk_struct_tests), len(band_paths))) + raise RuntimeError( + "got {} bulk structs but different {} band paths".format( + len(bulk_struct_tests), len(band_paths) + ) + ) properties = {} for bulk_i, bulk_struct_test in enumerate(bulk_struct_tests): at0 = get_relaxed_bulk(bulk_struct_test) # magnetic moments could change the symmetry, ignored here for now - phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms( symbols=at0.get_chemical_symbols(), - scaled_positions=at0.get_scaled_positions(), - masses=at0.get_masses(), cell=at0.get_cell() ) - - phonons = phonopy.Phonopy( phonopy_atoms, np.diag([n_supercell]*3), factor=phonopy.units.VaspToTHz ) + phonopy_atoms = phonopy.structure.atoms.PhonopyAtoms( + symbols=at0.get_chemical_symbols(), + scaled_positions=at0.get_scaled_positions(), + masses=at0.get_masses(), + cell=at0.get_cell(), + ) + + phonons = phonopy.Phonopy( + phonopy_atoms, np.diag([n_supercell] * 3), factor=phonopy.units.VaspToTHz + ) phonons.generate_displacements(distance=dx) # convert from chosen Phonopy units (THz) to cm^-1 @@ -30,9 +40,14 @@ def do_phonons(bulk_struct_tests, n_supercell, band_paths=None, dx=0.01): at0_sc = at0 * n_supercell # reorder at0_sc to match order from phonopy - at = ase.Atoms(pbc=True, cell=displ_supercells[0].get_cell(), positions=displ_supercells[0].get_positions(), numbers=displ_supercells[0].get_atomic_numbers()) + at = ase.Atoms( + pbc=True, + cell=displ_supercells[0].get_cell(), + positions=displ_supercells[0].get_positions(), + numbers=displ_supercells[0].get_atomic_numbers(), + ) matched_pos = np.zeros(at.positions.shape) - mapping = [-1]*len(at) + mapping = [-1] * len(at) at0_sc_scaled_pos = at0_sc.get_scaled_positions() at_scaled_pos = at.get_scaled_positions() for at0_sc_i in range(len(at)): @@ -51,7 +66,12 @@ def do_phonons(bulk_struct_tests, n_supercell, band_paths=None, dx=0.01): sys.stderr.write("Creating {} displacements\n".format(len(displ_supercells))) at_sets = [] for (displ_i, displ_config) in enumerate(displ_supercells): - at = ase.Atoms(pbc=True, cell=displ_config.get_cell(), positions=displ_config.get_positions(), numbers=displ_config.get_atomic_numbers()) + at = ase.Atoms( + pbc=True, + cell=displ_config.get_cell(), + positions=displ_config.get_positions(), + numbers=displ_config.get_atomic_numbers(), + ) at_sets.append(at) # ase.io.write("DISPL_{}.{}".format(displ_i, file_label), at) @@ -69,7 +89,7 @@ def do_phonons(bulk_struct_tests, n_supercell, band_paths=None, dx=0.01): for (displ_i, at) in enumerate(at_sets): at0_sc.set_positions(at.positions) at0_sc.set_cell(at.get_cell()) - sys.stderr.write("start evaluate displacement {}\n". format(displ_i)) + sys.stderr.write("start evaluate displacement {}\n".format(displ_i)) evaluate(at0_sc) f = at0_sc.get_forces() all_forces.append(f) @@ -82,10 +102,20 @@ def do_phonons(bulk_struct_tests, n_supercell, band_paths=None, dx=0.01): Nat = all_forces[0].shape[0] for f in all_forces: f -= f0 - f -= np.outer(np.ones(Nat), np.sum(f, axis=0)/Nat) + f -= np.outer(np.ones(Nat), np.sum(f, axis=0) / Nat) all_forces = np.asarray(all_forces) - properties[bulk_struct_test] = { 'dx' : dx, 'all_forces' : all_forces.tolist(), 'symb' : at0.get_chemical_symbols(), 'scaled_pos' : at0.get_scaled_positions().tolist(), 'm' : at0.get_masses().tolist(), 'c' : at0.get_cell().tolist(), 'n_cell' : np.diag([n_supercell]*3).tolist(), 'unit_factor' : phonopy.units.VaspToTHz, 'band_path' : band_paths[bulk_i] } + properties[bulk_struct_test] = { + "dx": dx, + "all_forces": all_forces.tolist(), + "symb": at0.get_chemical_symbols(), + "scaled_pos": at0.get_scaled_positions().tolist(), + "m": at0.get_masses().tolist(), + "c": at0.get_cell().tolist(), + "n_cell": np.diag([n_supercell] * 3).tolist(), + "unit_factor": phonopy.units.VaspToTHz, + "band_path": band_paths[bulk_i], + } #################################################################################################### diff --git a/testingframework/share/rdf.py b/testingframework/share/rdf.py index c66b2f5e4..88760560f 100644 --- a/testingframework/share/rdf.py +++ b/testingframework/share/rdf.py @@ -1,28 +1,31 @@ import sys import os import ase.io -import numpy as np -import matplotlib.pyplot as plt -from ase.neighborlist import neighbor_list +import numpy as np +import matplotlib.pyplot as plt +from ase.neighborlist import neighbor_list -#================================================================= +# ================================================================= # For persistance of np arrays, saving + def data_save(uid, array_2d, midpoints): np.savetxt("midpoints_{}.txt".format(uid), midpoints) np.savetxt("array-2d_{}.txt".format(uid), array_2d) -#================================================================= + +# ================================================================= # For persistance of np arrays, loading + def data_load(uid): midpoints = np.loadtxt("midpoints_{}.txt".format(uid)) - array_2d = np.loadtxt("array-2d_{}.txt".format(uid)) - + array_2d = np.loadtxt("array-2d_{}.txt".format(uid)) + return array_2d, midpoints -#================================================================= +# ================================================================= def getCoord(x, y, rho, cutoff, sum=True): """ Returns either the coordination number (default) or the 1d normalised array @@ -44,17 +47,17 @@ def getCoord(x, y, rho, cutoff, sum=True): # Calculate the bin width dr = x[1] - x[0] - + # Shorten x & y to the cutoff x = x[:i] y = y[:i] - + # Intergrate integral = np.zeros(len(x)) for i, r in enumerate(x): # int(o,r') g(r) * r^2 dr - integral[i] = (y[i] * dr) * r**2 - + integral[i] = (y[i] * dr) * r ** 2 + # Normalise norm_integral = 4 * np.pi * rho * integral @@ -64,8 +67,17 @@ def getCoord(x, y, rho, cutoff, sum=True): return norm_integral -#================================================================= -def get_rdf(atoms_list, cutoff_size, s1=None, s2=None, bins=200, save=False, comment="", verbose=False): +# ================================================================= +def get_rdf( + atoms_list, + cutoff_size, + s1=None, + s2=None, + bins=200, + save=False, + comment="", + verbose=False, +): """ Returns a 2d array with each row the normalised histogram for that index in the atoms list, and a 1d array for the mid point of each bin (column @@ -83,26 +95,38 @@ def get_rdf(atoms_list, cutoff_size, s1=None, s2=None, bins=200, save=False, com verbose - bool - Set to true for increased verbosity """ - # Filename + # Filename if s1 == None: - species_str = "all" + species_str = "all" else: - species_str = "{}-{}".format(s1, s2) - uid = "species-{}_bins-{}_{}".format(species_str, bins, comment) - - # Load Data and exit if it exists - if save and os.path.isfile("midpoints_{}.txt".format(uid)) and os.path.isfile("array-2d_{}.txt".format(uid)): + species_str = "{}-{}".format(s1, s2) + uid = "species-{}_bins-{}_{}".format(species_str, bins, comment) + + # Load Data and exit if it exists + if ( + save + and os.path.isfile("midpoints_{}.txt".format(uid)) + and os.path.isfile("array-2d_{}.txt".format(uid)) + ): if verbose: - print("Found data, loading from files: `midpoints_{uid:}.txt` & `array-2d_{uid:}.txt`".format(uid=uid)) + print( + "Found data, loading from files: `midpoints_{uid:}.txt` & `array-2d_{uid:}.txt`".format( + uid=uid + ) + ) return data_load(uid) if type(atoms_list) is not list: raise ValueError("atoms_list must be a list object.") - if type(s1) is int and type(s2) is int: + if type(s1) is int and type(s2) is int: if verbose: - print("Setting cutoff to species pair ({},{}), with range {}".format(s1, s2, cutoff_size)) - cutoff = {(s1, s2) : cutoff_size} + print( + "Setting cutoff to species pair ({},{}), with range {}".format( + s1, s2, cutoff_size + ) + ) + cutoff = {(s1, s2): cutoff_size} else: if verbose: print("Setting cutoff to all pairs, with range {}".format(cutoff_size)) @@ -112,9 +136,9 @@ def get_rdf(atoms_list, cutoff_size, s1=None, s2=None, bins=200, save=False, com count_normd_2d = np.zeros((len(atoms_list), bins)) # j = count, i = index in atoms file - for j, atoms in enumerate(atoms_list): + for j, atoms in enumerate(atoms_list): list_d = neighbor_list("d", atoms, cutoff) - + # n_partices counted in the ase neighbor_list, which we must divide by later if type(cutoff) != dict: n_particles = len(atoms) @@ -123,32 +147,50 @@ def get_rdf(atoms_list, cutoff_size, s1=None, s2=None, bins=200, save=False, com if s1 == s2: n_particles = n_particles / 2 - #======================================== - count, bin_edges = np.histogram(list_d, bins=bins, range=(0, cutoff_size)) - + # ======================================== + count, bin_edges = np.histogram(list_d, bins=bins, range=(0, cutoff_size)) + # Average number denisty of the system - rho = len(atoms) / atoms.get_volume() + rho = len(atoms) / atoms.get_volume() # (( #P / Volume of the spherical shell) / number density of the system) / number of particles counted - count_normd_2d[j,:] = ((count / (4.0 * np.pi / 3.0 * (bin_edges[1:]**3 - bin_edges[:-1]**3))) / rho ) / n_particles + count_normd_2d[j, :] = ( + (count / (4.0 * np.pi / 3.0 * (bin_edges[1:] ** 3 - bin_edges[:-1] ** 3))) + / rho + ) / n_particles if verbose: - sys.stdout.write("Index: {:4.0f} | Number of pairs: {:>6} | {:>5.1f}%\r".format(j, len(list_d), ((j+1)/len(atoms_list))*100)) + sys.stdout.write( + "Index: {:4.0f} | Number of pairs: {:>6} | {:>5.1f}%\r".format( + j, len(list_d), ((j + 1) / len(atoms_list)) * 100 + ) + ) sys.stdout.flush() if verbose: - # Newline after sys.stdout.write() to move to the line beneith the + # Newline after sys.stdout.write() to move to the line beneith the # current line of output as we '\r ' rather than '\n' newlining print() # Calculate the midpoint of each bin bins_centre = (bin_edges[:-1] + bin_edges[1:]) / 2 - + if save: data_save(uid, count_normd_2d, bins_centre) return count_normd_2d, bins_centre -#================================================================= -def block_average(atoms_list, cutoff_size, n_blocks=10, s1=None, s2=None, bins=200, save=False, comment="", verbose=False): + +# ================================================================= +def block_average( + atoms_list, + cutoff_size, + n_blocks=10, + s1=None, + s2=None, + bins=200, + save=False, + comment="", + verbose=False, +): """ Return an n (bins) by m (blocks) array of the average rdf for each block. @@ -158,22 +200,25 @@ def block_average(atoms_list, cutoff_size, n_blocks=10, s1=None, s2=None, bins=2 see get_rdf for the further arguments """ - array_2d, midpoints = get_rdf(atoms_list, cutoff_size, s1, s2, bins, save, comment, verbose) + array_2d, midpoints = get_rdf( + atoms_list, cutoff_size, s1, s2, bins, save, comment, verbose + ) block_avg_2d = np.zeros((n_blocks, bins)) - widths = np.arange(1, n_blocks+1, 1) * (len(atoms_list) / n_blocks) + widths = np.arange(1, n_blocks + 1, 1) * (len(atoms_list) / n_blocks) if verbose: print("Block widths are: {}".format(widths)) for i, width in enumerate(widths): - block_avg_2d[i,:] = np.mean(array_2d[:int(width), :], axis=0) + block_avg_2d[i, :] = np.mean(array_2d[: int(width), :], axis=0) return block_avg_2d, midpoints -#=========================================== -def lammps2atoms(atoms_list, lammps_element={1 : "C", 2 : "Si"}): + +# =========================================== +def lammps2atoms(atoms_list, lammps_element={1: "C", 2: "Si"}): """ Takes an atoms list, fixes it, and returns the fixed list. @@ -181,26 +226,26 @@ def lammps2atoms(atoms_list, lammps_element={1 : "C", 2 : "Si"}): atoms_list: list of ase Atoms objects. (Will accept a single Atoms object) lammps_element: dictionary of lammps element number to chemical symbol lookup """ - + new_atoms_list = [] for j, atoms in enumerate(atoms_list): # Convert from lammps numbers to correct symbols for i, atom in enumerate(atoms): - element = atoms.arrays["element"][i] + element = atoms.arrays["element"][i] atom.symbol = lammps_element[element] - atom.mass = atoms.arrays["mass"][i] + atom.mass = atoms.arrays["mass"][i] # Remove unneeded array values del atoms.arrays["mass"] del atoms.arrays["element"] - + # Fix info atoms.info["time"] = float(atoms.info["time"]) - + # Append the new atoms object to the new list new_atoms_list.append(atoms) - + if len(new_atoms_list) == 1: new_atoms_list = new_atoms_list[0] - + return new_atoms_list diff --git a/testingframework/share/surface.py b/testingframework/share/surface.py index a4db1aefb..8666d3c17 100644 --- a/testingframework/share/surface.py +++ b/testingframework/share/surface.py @@ -1,14 +1,21 @@ import ase.io, os -from testingframework.share.utilities import relax_config, model_test_root, run_root, rescale_to_relaxed_bulk, evaluate +from testingframework.share.utilities import ( + relax_config, + model_test_root, + run_root, + rescale_to_relaxed_bulk, + evaluate, +) import numpy as np # the current import model -def do_symmetric_surface(test_dir, in_plane_supercell=[1,1], pert_pos=0.0): + +def do_symmetric_surface(test_dir, in_plane_supercell=[1, 1], pert_pos=0.0): assert len(supercell) == 2 - surf = ase.io.read(test_dir+"/surface.xyz", format="extxyz") + surf = ase.io.read(test_dir + "/surface.xyz", format="extxyz") surf *= list(in_plane_supercell) + [1] if pert_pos > 0.0: @@ -30,30 +37,42 @@ def do_symmetric_surface(test_dir, in_plane_supercell=[1,1], pert_pos=0.0): # relax surface system tol = 1.0e-2 - surf = relax_config(surf, relax_pos=True, relax_cell=False, tol=tol, save_traj=True, - config_label="surface", from_base_model=True, save_config=True, try_restart=True) + surf = relax_config( + surf, + relax_pos=True, + relax_cell=False, + tol=tol, + save_traj=True, + config_label="surface", + from_base_model=True, + save_config=True, + try_restart=True, + ) - ase.io.write(os.path.join("..",run_root+"-relaxed.xyz"), surf, format='extxyz') + ase.io.write(os.path.join("..", run_root + "-relaxed.xyz"), surf, format="extxyz") # check stoichiometry and number of bulk cell energies to subtract surf_Zs = surf.get_atomic_numbers() Z0 = bulk_Zs[0] - n_bulk_cells = float(sum(surf_Zs == Z0))/float(sum(bulk_Zs == Z0)) + n_bulk_cells = float(sum(surf_Zs == Z0)) / float(sum(bulk_Zs == Z0)) if len(set(bulk_Zs)) == 1: n_dmu = None else: n_dmu = {} for Z in set(bulk_Zs): # make sure types are JSON compatible - n_dmu[int(Z)] = float(n_bulk_cells*sum(bulk_Zs == Z) - sum(surf_Zs == Z)) + n_dmu[int(Z)] = float(n_bulk_cells * sum(bulk_Zs == Z) - sum(surf_Zs == Z)) # calculate surface energy - area = np.linalg.norm(np.cross(surf.get_cell()[0,:],surf.get_cell()[1,:])) + area = np.linalg.norm(np.cross(surf.get_cell()[0, :], surf.get_cell()[1, :])) print("got surface cell potential energy", surf.get_potential_energy()) - print("got bulk potential energy",bulk_E*n_bulk_cells) - print("got area",area) + print("got bulk potential energy", bulk_E * n_bulk_cells) + print("got area", area) - return { "bulk_struct_test" : surf.info["bulk_struct_test"], - "Ef" : (surf.get_potential_energy() - bulk_E*n_bulk_cells)/(2.0*area), - "dmu" : n_dmu, 'filename' : run_root+"-relaxed.xyz" } + return { + "bulk_struct_test": surf.info["bulk_struct_test"], + "Ef": (surf.get_potential_energy() - bulk_E * n_bulk_cells) / (2.0 * area), + "dmu": n_dmu, + "filename": run_root + "-relaxed.xyz", + } diff --git a/testingframework/share/utilities.py b/testingframework/share/utilities.py index 28cf276a0..2c8764c27 100644 --- a/testingframework/share/utilities.py +++ b/testingframework/share/utilities.py @@ -3,7 +3,12 @@ from ase.calculators.singlepoint import SinglePointCalculator from ase.optimize import FIRE from ase.optimize.precon import PreconLBFGS -from ase.constraints import ExpCellFilter, FixAtoms, voigt_6_to_full_3x3_stress, full_3x3_to_voigt_6_stress +from ase.constraints import ( + ExpCellFilter, + FixAtoms, + voigt_6_to_full_3x3_stress, + full_3x3_to_voigt_6_stress, +) from ase.units import GPa import numpy as np import os.path @@ -19,20 +24,23 @@ from ase.spacegroup.symmetrize import FixSymmetry, check_symmetry, refine_symmetry -#from quippy.io import AtomsWriter -#from quippy.cinoutput import CInOutput,OUTPUT -#from quippy.atoms import Atoms +# from quippy.io import AtomsWriter +# from quippy.cinoutput import CInOutput,OUTPUT +# from quippy.atoms import Atoms + def path_of_file(file): return os.path.abspath(os.path.dirname(file)) + def name_of_file(file): - if '/' in file: + if "/" in file: name = os.path.basename(file) else: name = file return name + def model_test_root(u_model_name=None, u_test_name=None, base_model=False): if u_model_name is None: if base_model: @@ -41,12 +49,21 @@ def model_test_root(u_model_name=None, u_test_name=None, base_model=False): u_model_name = model_name if u_test_name is None: u_test_name = test_name - if system_label != '': - return '{0}-model-{1}-test-{2}'.format(system_label, u_model_name, u_test_name) + if system_label != "": + return "{0}-model-{1}-test-{2}".format(system_label, u_model_name, u_test_name) else: - return 'model-{0}-test-{1}'.format(model_name, test_name) - -def sd2_run(log_prefix, config_minim, tol, converged, max_iter=1000, max_cell_vec_change_ratio=3.0, exception_if_invalid_config = None): + return "model-{0}-test-{1}".format(model_name, test_name) + + +def sd2_run( + log_prefix, + config_minim, + tol, + converged, + max_iter=1000, + max_cell_vec_change_ratio=3.0, + exception_if_invalid_config=None, +): traj = [] x = config_minim.get_positions() # x_old = 0.0 @@ -67,81 +84,113 @@ def sd2_run(log_prefix, config_minim, tol, converged, max_iter=1000, max_cell_ve underlying_atoms.info["n_minim_iter"] += 1 if initial_cell_mag is not None: cur_cell_mag = np.linalg.norm(config_minim.atoms.get_cell(), axis=1) - if np.max(cur_cell_mag/initial_cell_mag) > max_cell_vec_change_ratio: + if np.max(cur_cell_mag / initial_cell_mag) > max_cell_vec_change_ratio: print("SD2: i {} bad lattice constant".format(i_minim)) sys.stdout.flush() - return_stat="failed" + return_stat = "failed" break config_minim.set_positions(x) if exception_if_invalid_config is not None: exception_if_invalid_config(config_minim) - grad_f = - config_minim.get_forces() + grad_f = -config_minim.get_forces() E = config_minim.get_potential_energy() done = converged(i_minim) - try: # ExpCellFilter + try: # ExpCellFilter traj.append(config_minim.atoms.copy()) except: traj.append(config_minim.copy()) if done: - print(log_prefix,"SD2: i {} E {} {} {}".format(i_minim, E, config_minim.log_message, done)) + print( + log_prefix, + "SD2: i {} E {} {} {}".format( + i_minim, E, config_minim.log_message, done + ), + ) sys.stdout.flush() - return_stat="converged" + return_stat = "converged" break if i_minim == 0: alpha = 1.0e-4 else: - alpha_num = np.sum((x-x_old)*(grad_f-grad_f_old)) + alpha_num = np.sum((x - x_old) * (grad_f - grad_f_old)) if alpha_num < 0.0: alpha = 1.0e-2 else: - alpha = alpha_num / np.sum((grad_f-grad_f_old)**2) - - print(log_prefix,"SD2: i {} E {} {} alpha {} {}".format(i_minim, E, config_minim.log_message, alpha, done)) + alpha = alpha_num / np.sum((grad_f - grad_f_old) ** 2) + + print( + log_prefix, + "SD2: i {} E {} {} alpha {} {}".format( + i_minim, E, config_minim.log_message, alpha, done + ), + ) sys.stdout.flush() x_old = x.copy() grad_f_old = grad_f.copy() - x -= alpha*grad_f + x -= alpha * grad_f return (traj, return_stat) + def f_conv_crit_sq(forces): - return (forces**2).sum(axis=1).max() + return (forces ** 2).sum(axis=1).max() + + def s_conv_crit_sq(stress): - return (stress**2).max() + return (stress ** 2).max() + def sd2_converged(minim_ind, atoms, fmax, smax=None): forces = atoms.get_forces() if isinstance(atoms, ExpCellFilter): - fmax_sq = f_conv_crit_sq(forces[:len(atoms)-3]) - smax_sq = s_conv_crit_sq(forces[len(atoms)-3:]) + fmax_sq = f_conv_crit_sq(forces[: len(atoms) - 3]) + smax_sq = s_conv_crit_sq(forces[len(atoms) - 3 :]) if smax is None: smax = fmax atoms.log_message = "f {} s {} ".format(np.sqrt(fmax_sq), np.sqrt(smax_sq)) - f_conv = (fmax_sq < fmax**2 and smax_sq < smax**2) + f_conv = fmax_sq < fmax ** 2 and smax_sq < smax ** 2 else: fmax_sq = f_conv_crit_sq(forces) atoms.log_message = "f {} ".format(np.sqrt(fmax_sq)) - f_conv = fmax_sq < fmax**2 + f_conv = fmax_sq < fmax ** 2 return f_conv -def relax_config(atoms, relax_pos, relax_cell, tol=1e-3, method='lbfgs', max_steps=200, save_traj=False, constant_volume=False, - refine_symmetry_tol=None, keep_symmetry=False, strain_mask = None, config_label=None, from_base_model=False, save_config=False, - try_restart=False, fix_cell_dependence=False, applied_P=0.0, hydrostatic_strain=False, **kwargs): +def relax_config( + atoms, + relax_pos, + relax_cell, + tol=1e-3, + method="lbfgs", + max_steps=200, + save_traj=False, + constant_volume=False, + refine_symmetry_tol=None, + keep_symmetry=False, + strain_mask=None, + config_label=None, + from_base_model=False, + save_config=False, + try_restart=False, + fix_cell_dependence=False, + applied_P=0.0, + hydrostatic_strain=False, + **kwargs, +): # get from base model if requested import model if config_label is not None: - save_file = run_root+'-'+config_label+'-relaxed.xyz' - traj_file = run_root+'-'+config_label+'-traj.xyz' + save_file = run_root + "-" + config_label + "-relaxed.xyz" + traj_file = run_root + "-" + config_label + "-traj.xyz" else: save_file = None traj_file = None @@ -149,14 +198,14 @@ def relax_config(atoms, relax_pos, relax_cell, tol=1e-3, method='lbfgs', max_ste if try_restart: # try from saved final config try: - atoms = read(save_file, format='extxyz') + atoms = read(save_file, format="extxyz") print("relax_config read config from final file", save_file) return atoms except: pass # try from last config in traj file try: - atoms_in = read(traj_file, -1, format='extxyz') + atoms_in = read(traj_file, -1, format="extxyz") # set positions from atoms_in rescaling to match current cell saved_cell = atoms.get_cell().copy() atoms.set_cell(atoms_in.get_cell()) @@ -168,19 +217,26 @@ def relax_config(atoms, relax_pos, relax_cell, tol=1e-3, method='lbfgs', max_ste else: if from_base_model: if config_label is None: - raise ValueError('from_base_model is set but no config_label provided') + raise ValueError("from_base_model is set but no config_label provided") try: - base_run_file = os.path.join('..',base_run_root,base_run_root+'-'+config_label+'-relaxed.xyz') - atoms_in = read(base_run_file, format='extxyz') + base_run_file = os.path.join( + "..", + base_run_root, + base_run_root + "-" + config_label + "-relaxed.xyz", + ) + atoms_in = read(base_run_file, format="extxyz") # set positions from atoms_in rescaling to match current cell saved_cell = atoms.get_cell().copy() atoms.set_cell(atoms_in.get_cell()) atoms.set_positions(atoms_in.get_positions()) atoms.set_cell(saved_cell, scale_atoms=True) - print("relax_config read config from base model ",base_run_file) + print("relax_config read config from base model ", base_run_file) except: try: - print("relax_config failed to read base run config from ",base_run_root+'-'+config_label+'-relaxed.xyz') + print( + "relax_config failed to read base run config from ", + base_run_root + "-" + config_label + "-relaxed.xyz", + ) except: print("relax_config failed to determined base_run_root") @@ -200,17 +256,28 @@ def relax_config(atoms, relax_pos, relax_cell, tol=1e-3, method='lbfgs', max_ste if fix_cell_dependence and hasattr(model, "fix_cell_dependence"): model.fix_cell_dependence(atoms) - if method == 'lbfgs' or method == 'sd2': - if 'move_mask' in atoms.arrays: - atoms.set_constraint(FixAtoms(np.where(atoms.arrays['move_mask'] == 0)[0])) + if method == "lbfgs" or method == "sd2": + if "move_mask" in atoms.arrays: + atoms.set_constraint(FixAtoms(np.where(atoms.arrays["move_mask"] == 0)[0])) if relax_cell: - atoms_cell = ExpCellFilter(atoms, mask=strain_mask, constant_volume=constant_volume, - scalar_pressure=applied_P*GPa, hydrostatic_strain=hydrostatic_strain) + atoms_cell = ExpCellFilter( + atoms, + mask=strain_mask, + constant_volume=constant_volume, + scalar_pressure=applied_P * GPa, + hydrostatic_strain=hydrostatic_strain, + ) else: atoms_cell = atoms atoms.info["n_minim_iter"] = 0 - if method == 'sd2': - (traj, run_stat) = sd2_run("", atoms_cell, tol, lambda i : sd2_converged(i, atoms_cell, tol), max_steps) + if method == "sd2": + (traj, run_stat) = sd2_run( + "", + atoms_cell, + tol, + lambda i: sd2_converged(i, atoms_cell, tol), + max_steps, + ) if save_traj is not None: write(traj_file, traj) else: @@ -218,22 +285,24 @@ def relax_config(atoms, relax_pos, relax_cell, tol=1e-3, method='lbfgs', max_ste opt = PreconLBFGS(atoms_cell, use_armijo=False, **kwargs) if save_traj: traj = open(traj_file, "w") + def write_trajectory(): if "n_minim_iter" in atoms.info: atoms.info["n_minim_iter"] += 1 - write(traj, atoms, format='extxyz') + write(traj, atoms, format="extxyz") traj.flush() + opt.attach(write_trajectory) - elif method == 'cg_n': - raise ValueError('minim method cg_n not supported in new python3 quippy') + elif method == "cg_n": + raise ValueError("minim method cg_n not supported in new python3 quippy") # if strain_mask is not None: - # raise(Exception("strain_mask not supported with method='cg_n'")) + # raise(Exception("strain_mask not supported with method='cg_n'")) # atoms.info['Minim_Constant_Volume'] = constant_volume # opt = Minim(atoms, relax_positions=relax_pos, relax_cell=relax_cell, method='cg_n') else: - raise ValueError('unknown method %s!' % method) + raise ValueError("unknown method %s!" % method) - if method != 'sd2': + if method != "sd2": opt.run(tol, max_steps) if refine_symmetry_tol is not None: @@ -250,8 +319,8 @@ def write_trajectory(): if save_config: if config_label is None: - raise ValueError('save_config is set but no config_label provided') - write(save_file, atoms, format='extxyz') + raise ValueError("save_config is set but no config_label provided") + write(save_file, atoms, format="extxyz") if keep_symmetry: for (i_c, c) in enumerate(atoms.constraints): @@ -261,15 +330,18 @@ def write_trajectory(): # undo fix cell dependence if fix_cell_dependence and hasattr(model, "fix_cell_dependence"): - sys.stderr.write("WARNING: relax_config undoing fix_cell_dependence, whether or not it was set before it started\n") + sys.stderr.write( + "WARNING: relax_config undoing fix_cell_dependence, whether or not it was set before it started\n" + ) model.fix_cell_dependence() return atoms + def evaluate_atoms_list(atoms_list, do_energy=True, do_forces=True, do_stress=True): results = [] for (at_i, at) in enumerate(atoms_list): - print("evaluation ",at_i,"/",len(atoms_list)) + print("evaluation ", at_i, "/", len(atoms_list)) evaluate(at, do_energy, do_forces, do_stress) result = {} if do_energy: @@ -281,14 +353,20 @@ def evaluate_atoms_list(atoms_list, do_energy=True, do_forces=True, do_stress=Tr results.append(result) return results -def evaluate_file(file, do_energy=True, do_forces=True, do_stress=True, do_predictive_error=None): + +def evaluate_file( + file, do_energy=True, do_forces=True, do_stress=True, do_predictive_error=None +): al = read(file, index=":") for a in al: evaluate(a, do_energy, do_forces, do_stress, do_predictive_error) - write(model_test_root()+"_"+name_of_file(file), al) + write(model_test_root() + "_" + name_of_file(file), al) return al -def evaluate(atoms, do_energy=True, do_forces=True, do_stress=True, do_predictive_error=None): + +def evaluate( + atoms, do_energy=True, do_forces=True, do_stress=True, do_predictive_error=None +): import model if do_predictive_error: @@ -296,10 +374,14 @@ def evaluate(atoms, do_energy=True, do_forces=True, do_stress=True, do_predictiv orig_calc_args = model.calculator.get_calc_args() new_calc_args = orig_calc_args.copy() new_calc_args["local_gap_variance"] = "predictive_error" - if isinstance(do_predictive_error,float): + if isinstance(do_predictive_error, float): new_calc_args["gap_variance_regularisation"] = do_predictive_error - elif not isinstance(do_predictive_error,bool): - raise ValueError("do_predictive_error not float or bool {}".format(str(do_predictive_error))) + elif not isinstance(do_predictive_error, bool): + raise ValueError( + "do_predictive_error not float or bool {}".format( + str(do_predictive_error) + ) + ) model.calculator.set_calc_args(new_calc_args) except AttributeError: pass @@ -318,14 +400,13 @@ def evaluate(atoms, do_energy=True, do_forces=True, do_stress=True, do_predictiv if do_energy: energy = atoms.get_potential_energy() - spc = SinglePointCalculator(atoms, - energy=energy, - forces=forces, - stress=stress) + spc = SinglePointCalculator(atoms, energy=energy, forces=forces, stress=stress) atoms.set_calculator(spc) if do_predictive_error: - atoms.arrays["predictive_error"] = np.sqrt(model.calculator.results["predictive_error"]) + atoms.arrays["predictive_error"] = np.sqrt( + model.calculator.results["predictive_error"] + ) try: model.calculator.set_calc_args(orig_calc_args) except AttributeError: @@ -333,25 +414,58 @@ def evaluate(atoms, do_energy=True, do_forces=True, do_stress=True, do_predictiv return atoms -def robust_minim_cell_pos(atoms, final_tol, label="robust_minim", max_sd2_iter=50, sd2_tol=1.0, max_lbfgs_iter=20, max_n_lbfgs=50, keep_symmetry=True): + +def robust_minim_cell_pos( + atoms, + final_tol, + label="robust_minim", + max_sd2_iter=50, + sd2_tol=1.0, + max_lbfgs_iter=20, + max_n_lbfgs=50, + keep_symmetry=True, +): import model # do each minim at fixed cell-dependent model params (e.g. k-point mesh) if hasattr(model, "fix_cell_dependence"): model.fix_cell_dependence(atoms) - relax_config(atoms, relax_pos=True, relax_cell=True, tol=sd2_tol, max_steps=max_sd2_iter, - save_traj=True, method='sd2', keep_symmetry=keep_symmetry, config_label=label ) - - done=False + relax_config( + atoms, + relax_pos=True, + relax_cell=True, + tol=sd2_tol, + max_steps=max_sd2_iter, + save_traj=True, + method="sd2", + keep_symmetry=keep_symmetry, + config_label=label, + ) + + done = False i_iter = 0 while not done and i_iter < max_n_lbfgs: try: if hasattr(model, "fix_cell_dependence"): model.fix_cell_dependence(atoms) - relax_config(atoms, relax_pos=True, relax_cell=True, tol=final_tol, max_steps=max_lbfgs_iter, - save_traj=True, method='lbfgs', keep_symmetry=keep_symmetry, config_label=f'{label}.{i_iter}' ) - done = (atoms.info["n_minim_iter"] < max_lbfgs_iter) - print("robust_minim relax_configs LBFGS finished in ",atoms.info["n_minim_iter"],"iters, max", max_lbfgs_iter) + relax_config( + atoms, + relax_pos=True, + relax_cell=True, + tol=final_tol, + max_steps=max_lbfgs_iter, + save_traj=True, + method="lbfgs", + keep_symmetry=keep_symmetry, + config_label=f"{label}.{i_iter}", + ) + done = atoms.info["n_minim_iter"] < max_lbfgs_iter + print( + "robust_minim relax_configs LBFGS finished in ", + atoms.info["n_minim_iter"], + "iters, max", + max_lbfgs_iter, + ) except: print("robust_minim relax_configs LBFGS failed, trying again") i_iter += 1 @@ -361,55 +475,78 @@ def robust_minim_cell_pos(atoms, final_tol, label="robust_minim", max_sd2_iter=5 if hasattr(model, "fix_cell_dependence"): model.fix_cell_dependence() + def get_relaxed_bulk(bulk_struct_test, model_name=None): - bulk_model_test_relaxed = os.path.join('..',model_test_root(u_model_name=model_name, u_test_name=bulk_struct_test)+"-relaxed.xyz") + bulk_model_test_relaxed = os.path.join( + "..", + model_test_root(u_model_name=model_name, u_test_name=bulk_struct_test) + + "-relaxed.xyz", + ) try: - bulk = read(bulk_model_test_relaxed, format='extxyz') + bulk = read(bulk_model_test_relaxed, format="extxyz") except: - sys.stderr.write("Failed to read relaxed bulk '{}', perhaps bulk test hasn't been run yet\n".format(bulk_model_test_relaxed)) + sys.stderr.write( + "Failed to read relaxed bulk '{}', perhaps bulk test hasn't been run yet\n".format( + bulk_model_test_relaxed + ) + ) sys.exit(1) return bulk + def rescale_to_relaxed_bulk(supercell): # read bulk - bulk = get_relaxed_bulk(supercell.info['bulk_struct_test']) + bulk = get_relaxed_bulk(supercell.info["bulk_struct_test"]) # rescale supercell cell try: - supercell_a1_lattice = supercell.info['supercell_a1_in_bulk_lattice_coords'] + supercell_a1_lattice = supercell.info["supercell_a1_in_bulk_lattice_coords"] bulk_lattice = bulk.get_cell() - supercell_a1_in_bulk = np.dot(supercell_a1_lattice,bulk_lattice) - cell_ratio = np.linalg.norm(supercell_a1_in_bulk) / np.linalg.norm(supercell.get_cell()[0,:]) - if 'supercell_a2_in_lattice_coords' in supercell.info: - raise ValueError('anisotropic rescaling of supercellace cell not implemented') - if 'supercell_a3_in_lattice_coords' in supercell.info: - raise ValueError('anisotropic rescaling of supercellace cell not implemented') + supercell_a1_in_bulk = np.dot(supercell_a1_lattice, bulk_lattice) + cell_ratio = np.linalg.norm(supercell_a1_in_bulk) / np.linalg.norm( + supercell.get_cell()[0, :] + ) + if "supercell_a2_in_lattice_coords" in supercell.info: + raise ValueError( + "anisotropic rescaling of supercellace cell not implemented" + ) + if "supercell_a3_in_lattice_coords" in supercell.info: + raise ValueError( + "anisotropic rescaling of supercellace cell not implemented" + ) except: - print("'supercell_a1_in_bulk_lattice_coords' is not in supercell.info (imported from surface.xyz). Assuming a cell_ratio of 1.0") + print( + "'supercell_a1_in_bulk_lattice_coords' is not in supercell.info (imported from surface.xyz). Assuming a cell_ratio of 1.0" + ) cell_ratio = 1.0 - supercell.set_cell(supercell.get_cell()*cell_ratio, scale_atoms=True) + supercell.set_cell(supercell.get_cell() * cell_ratio, scale_atoms=True) return bulk -def phonons(model,bulk,supercell,dx,mesh=None,points=None,n_points=50): + +def phonons(model, bulk, supercell, dx, mesh=None, points=None, n_points=50): import model - unitcell = PhonopyAtoms(symbols=bulk.get_chemical_symbols(), - cell=bulk.get_cell(), - scaled_positions=bulk.get_scaled_positions()) - phonon = Phonopy(unitcell,supercell) + unitcell = PhonopyAtoms( + symbols=bulk.get_chemical_symbols(), + cell=bulk.get_cell(), + scaled_positions=bulk.get_scaled_positions(), + ) + phonon = Phonopy(unitcell, supercell) phonon.generate_displacements(distance=dx) sets_of_forces = [] for s in phonon.get_supercells_with_displacements(): - at = Atoms(cell=s.get_cell(), - symbols=s.get_chemical_symbols(), - scaled_positions=s.get_scaled_positions(), - pbc=3*[True]) + at = Atoms( + cell=s.get_cell(), + symbols=s.get_chemical_symbols(), + scaled_positions=s.get_scaled_positions(), + pbc=3 * [True], + ) at.set_calculator(model.calculator) sets_of_forces.append(at.get_forces()) @@ -419,7 +556,7 @@ def phonons(model,bulk,supercell,dx,mesh=None,points=None,n_points=50): properties = {} if mesh is not None: - phonon.set_mesh(mesh,is_gamma_center=True) + phonon.set_mesh(mesh, is_gamma_center=True) qpoints, weights, frequencies, eigvecs = phonon.get_mesh() properties["frequencies"] = frequencies.tolist() @@ -427,19 +564,24 @@ def phonons(model,bulk,supercell,dx,mesh=None,points=None,n_points=50): if points is not None: bands = [] - for i in range(len(points)-1): + for i in range(len(points) - 1): band = [] - for r in np.linspace(0,1,n_points): - band.append(points[i]+(points[i+1]-points[i])*r) + for r in np.linspace(0, 1, n_points): + band.append(points[i] + (points[i + 1] - points[i]) * r) bands.append(band) - phonon.set_band_structure(bands,is_eigenvectors=True,is_band_connection=False) - band_q_points, band_distances, band_frequencies, band_eigvecs = phonon.get_band_structure() + phonon.set_band_structure(bands, is_eigenvectors=True, is_band_connection=False) + ( + band_q_points, + band_distances, + band_frequencies, + band_eigvecs, + ) = phonon.get_band_structure() band_distance_max = np.max(band_distances) band_distances = [(_b / band_distance_max).tolist() for _b in band_distances] - band_frequencies = [ _b.tolist() for _b in band_frequencies ] + band_frequencies = [_b.tolist() for _b in band_frequencies] properties["band_q_points"] = band_q_points properties["band_distances"] = band_distances diff --git a/testingframework/share/utilities_old.py b/testingframework/share/utilities_old.py index 463945378..26e9cd531 100644 --- a/testingframework/share/utilities_old.py +++ b/testingframework/share/utilities_old.py @@ -1,10 +1,15 @@ import os -#import StringIO + +# import StringIO from ase.io import read, write from ase.calculators.singlepoint import SinglePointCalculator from ase.optimize import FIRE -from ase.constraints import UnitCellFilter, voigt_6_to_full_3x3_stress, full_3x3_to_voigt_6_stress +from ase.constraints import ( + UnitCellFilter, + voigt_6_to_full_3x3_stress, + full_3x3_to_voigt_6_stress, +) try: from phonopy import Phonopy @@ -14,48 +19,58 @@ from ase import Atoms import numpy as np -#from quippy.io import AtomsWriter -#from quippy.cinoutput import CInOutput,OUTPUT -#from quippy.atoms import Atoms +# from quippy.io import AtomsWriter +# from quippy.cinoutput import CInOutput,OUTPUT +# from quippy.atoms import Atoms + def read_bulk_reference(model_name, test_name): - log_file = 'model-{0}-test-{1}.txt'.format(model_name, test_name) - log_lines = open(os.path.join('..', log_file), 'r').readlines() - start_idx = log_lines.index('relaxed bulk\n') - n_atoms = int(log_lines[start_idx+1]) - xyz_lines = log_lines[start_idx+1:start_idx+n_atoms+3] - fh = StringIO.StringIO(''.join(xyz_lines)) - bulk = read(fh, format='extxyz') + log_file = "model-{0}-test-{1}.txt".format(model_name, test_name) + log_lines = open(os.path.join("..", log_file), "r").readlines() + start_idx = log_lines.index("relaxed bulk\n") + n_atoms = int(log_lines[start_idx + 1]) + xyz_lines = log_lines[start_idx + 1 : start_idx + n_atoms + 3] + fh = StringIO.StringIO("".join(xyz_lines)) + bulk = read(fh, format="extxyz") return bulk -def relax_atoms(atoms, tol=1e-3, method='lbfgs_precon', max_steps=1000, traj_file=None, **kwargs): + +def relax_atoms( + atoms, tol=1e-3, method="lbfgs_precon", max_steps=1000, traj_file=None, **kwargs +): import model + atoms.set_calculator(model.calculator) - if hasattr(model, 'Optimizer'): - method = 'model_optimizer' + if hasattr(model, "Optimizer"): + method = "model_optimizer" opt = model.Optimizer(atoms) opt.run(tol, max_steps) - elif method.startswith('lbfgs') or method == 'fire' or method == 'cg_n': - if method == 'lbfgs_ASE': + elif method.startswith("lbfgs") or method == "fire" or method == "cg_n": + if method == "lbfgs_ASE": from ase.optimize import LBFGS + opt = LBFGS(atoms, **kwargs) - elif method == 'cg_n': + elif method == "cg_n": from quippy import Minim - opt = Minim(atoms, relax_positions=True, relax_cell=False, method='cg_n') + + opt = Minim(atoms, relax_positions=True, relax_cell=False, method="cg_n") else: from ase.optimize.precon.precon import Exp from ase.optimize.precon.lbfgs import PreconLBFGS + precon = None - if method.endswith('precon'): + if method.endswith("precon"): precon = Exp(3.0, recalc_mu=True) - if method.startswith('lbfgs'): + if method.startswith("lbfgs"): opt = PreconLBFGS(atoms, precon=precon, **kwargs) else: opt = FIRE(atoms, **kwargs) - if traj_file is not None and method != 'cg_n': - traj = open(traj_file, 'w') + if traj_file is not None and method != "cg_n": + traj = open(traj_file, "w") + def write_trajectory(): - write(traj, atoms, format='extxyz') + write(traj, atoms, format="extxyz") + opt.attach(write_trajectory) opt.run(tol, max_steps) try: @@ -63,42 +78,72 @@ def write_trajectory(): except: pass else: - raise ValueError('unknown method %s!' % method) + raise ValueError("unknown method %s!" % method) return atoms -#import symmetrize + +# import symmetrize from ase.calculators.calculator import Calculator + + class SymmetrizedCalculator(Calculator): - implemented_properties = ['energy','forces','stress'] - def __init__(self, calc, atoms, *args, **kwargs): - Calculator.__init__(self, *args, **kwargs) - self.calc = calc - (self.rotations, self.translations, self.symm_map) = symmetrize.prep(atoms, symprec=0.01) + implemented_properties = ["energy", "forces", "stress"] - def calculate(self, atoms, properties, system_changes): + def __init__(self, calc, atoms, *args, **kwargs): + Calculator.__init__(self, *args, **kwargs) + self.calc = calc + (self.rotations, self.translations, self.symm_map) = symmetrize.prep( + atoms, symprec=0.01 + ) + + def calculate(self, atoms, properties, system_changes): Calculator.calculate(self, atoms, properties, system_changes) if system_changes: self.results = {} - if 'energy' in properties and 'energy' not in self.results: - self.results['energy'] = self.calc.get_potential_energy(atoms) - if 'forces' in properties and 'forces' not in self.results: + if "energy" in properties and "energy" not in self.results: + self.results["energy"] = self.calc.get_potential_energy(atoms) + if "forces" in properties and "forces" not in self.results: raw_forces = self.calc.get_forces(atoms) - self.results['forces'] = symmetrize.forces(atoms.get_cell(), atoms.get_reciprocal_cell().T, raw_forces, - self.rotations, self.translations, self.symm_map) - if 'stress' in properties and 'stress' not in self.results: + self.results["forces"] = symmetrize.forces( + atoms.get_cell(), + atoms.get_reciprocal_cell().T, + raw_forces, + self.rotations, + self.translations, + self.symm_map, + ) + if "stress" in properties and "stress" not in self.results: raw_stress = self.calc.get_stress(atoms) - if len(raw_stress) == 6: # Voigt + if len(raw_stress) == 6: # Voigt raw_stress = voigt_6_to_full_3x3_stress(raw_stress) - symmetrized_stress = symmetrize.stress(atoms.get_cell(), atoms.get_reciprocal_cell().T, raw_stress, self.rotations) - self.results['stress'] = full_3x3_to_voigt_6_stress(symmetrized_stress) - - -def relax_atoms_cell(atoms, tol=1e-3, stol=None, method='lbfgs_precon', max_steps=100, mask=None, traj_file=None, - hydrostatic_strain=False, constant_volume=False, precon_apply_positions=True, - precon_apply_cell=True, symmetrize = False, **kwargs): + symmetrized_stress = symmetrize.stress( + atoms.get_cell(), + atoms.get_reciprocal_cell().T, + raw_stress, + self.rotations, + ) + self.results["stress"] = full_3x3_to_voigt_6_stress(symmetrized_stress) + + +def relax_atoms_cell( + atoms, + tol=1e-3, + stol=None, + method="lbfgs_precon", + max_steps=100, + mask=None, + traj_file=None, + hydrostatic_strain=False, + constant_volume=False, + precon_apply_positions=True, + precon_apply_cell=True, + symmetrize=False, + **kwargs +): import model - #print "relax_atoms_cell using method",method + + # print "relax_atoms_cell using method",method if symmetrize: atoms.set_calculator(SymmetrizedCalculator(model.calculator, atoms)) else: @@ -106,65 +151,76 @@ def relax_atoms_cell(atoms, tol=1e-3, stol=None, method='lbfgs_precon', max_step ## print "relax_atoms_cell initial e ", atoms.get_potential_energy() ## print "relax_atoms_cell initial f ", atoms.get_forces() ## print "relax_atoms_cell initial s ", atoms.get_stress() - if hasattr(model, 'Optimizer'): - method = 'model_optimizer' - if method != 'cg_n': - atoms = UnitCellFilter(atoms, mask=mask, - hydrostatic_strain=hydrostatic_strain, - constant_volume=constant_volume) - if method.startswith('lbfgs') or method == 'fire' or method == 'cg_n': - if method == 'cg_n': + if hasattr(model, "Optimizer"): + method = "model_optimizer" + if method != "cg_n": + atoms = UnitCellFilter( + atoms, + mask=mask, + hydrostatic_strain=hydrostatic_strain, + constant_volume=constant_volume, + ) + if method.startswith("lbfgs") or method == "fire" or method == "cg_n": + if method == "cg_n": from quippy import Minim, fzeros - atoms.info['Minim_Hydrostatic_Strain'] = hydrostatic_strain - atoms.info['Minim_Constant_Volume'] = constant_volume + + atoms.info["Minim_Hydrostatic_Strain"] = hydrostatic_strain + atoms.info["Minim_Constant_Volume"] = constant_volume if mask is not None: - atoms.info['Minim_Lattice_Fix'] = fzeros( (3,3) ) - if not mask[0]: - atoms.info['Minim_Lattice_Fix'][1,1] = 1.0 - if not mask[1]: - atoms.info['Minim_Lattice_Fix'][2,2] = 1.0 - if not mask[2]: - atoms.info['Minim_Lattice_Fix'][3,3] = 1.0 - if not mask[3]: - atoms.info['Minim_Lattice_Fix'][1,2] = 1.0 - atoms.info['Minim_Lattice_Fix'][2,1] = 1.0 - if not mask[4]: - atoms.info['Minim_Lattice_Fix'][2,3] = 1.0 - atoms.info['Minim_Lattice_Fix'][3,2] = 1.0 - if not mask[5]: - atoms.info['Minim_Lattice_Fix'][1,3] = 1.0 - atoms.info['Minim_Lattice_Fix'][3,1] = 1.0 - opt = Minim(atoms, relax_positions=True, relax_cell=True, method='cg_n') + atoms.info["Minim_Lattice_Fix"] = fzeros((3, 3)) + if not mask[0]: + atoms.info["Minim_Lattice_Fix"][1, 1] = 1.0 + if not mask[1]: + atoms.info["Minim_Lattice_Fix"][2, 2] = 1.0 + if not mask[2]: + atoms.info["Minim_Lattice_Fix"][3, 3] = 1.0 + if not mask[3]: + atoms.info["Minim_Lattice_Fix"][1, 2] = 1.0 + atoms.info["Minim_Lattice_Fix"][2, 1] = 1.0 + if not mask[4]: + atoms.info["Minim_Lattice_Fix"][2, 3] = 1.0 + atoms.info["Minim_Lattice_Fix"][3, 2] = 1.0 + if not mask[5]: + atoms.info["Minim_Lattice_Fix"][1, 3] = 1.0 + atoms.info["Minim_Lattice_Fix"][3, 1] = 1.0 + opt = Minim(atoms, relax_positions=True, relax_cell=True, method="cg_n") else: from ase.optimize.precon.precon import Exp from ase.optimize.precon.lbfgs import PreconLBFGS + precon = None - if method.endswith('precon'): - precon = Exp(3.0, apply_positions=precon_apply_positions, - apply_cell=precon_apply_cell, recalc_mu=True) - if method.startswith('lbfgs'): + if method.endswith("precon"): + precon = Exp( + 3.0, + apply_positions=precon_apply_positions, + apply_cell=precon_apply_cell, + recalc_mu=True, + ) + if method.startswith("lbfgs"): opt = PreconLBFGS(atoms, precon=precon, **kwargs) else: opt = FIRE(atoms, **kwargs) if traj_file is not None: - traj = open(traj_file, 'w') + traj = open(traj_file, "w") + def write_trajectory(): try: - write(traj, atoms.atoms, format='extxyz') + write(traj, atoms.atoms, format="extxyz") except: - write(traj, atoms, format='extxyz') + write(traj, atoms, format="extxyz") + opt.attach(write_trajectory) - if method != 'cg_n' and isinstance(opt, PreconLBFGS): + if method != "cg_n" and isinstance(opt, PreconLBFGS): opt.run(tol, max_steps, smax=stol) else: opt.run(tol, max_steps) if traj_file is not None: traj.close() - elif method == 'model_optimizer': + elif method == "model_optimizer": opt = model.Optimizer(atoms.atoms) opt.run() else: - raise ValueError('unknown method %s!' % method) + raise ValueError("unknown method %s!" % method) if isinstance(atoms, UnitCellFilter): return atoms.atoms @@ -219,8 +275,10 @@ def write_trajectory(): # atoms.set_cell(at.get_cell()) # return atoms + def evaluate(atoms, do_energy=True, do_forces=True, do_stress=True): import model + atoms.set_calculator(model.calculator) energy = None @@ -235,30 +293,32 @@ def evaluate(atoms, do_energy=True, do_forces=True, do_stress=True): if do_stress: stress = atoms.get_stress() - spc = SinglePointCalculator(atoms, - energy=energy, - forces=forces, - stress=stress) + spc = SinglePointCalculator(atoms, energy=energy, forces=forces, stress=stress) atoms.set_calculator(spc) return atoms -def phonons(model,bulk,supercell,dx,mesh=None,points=None,n_points=50): + +def phonons(model, bulk, supercell, dx, mesh=None, points=None, n_points=50): import model - unitcell = PhonopyAtoms(symbols=bulk.get_chemical_symbols(), - cell=bulk.get_cell(), - scaled_positions=bulk.get_scaled_positions()) - phonon = Phonopy(unitcell,supercell) + unitcell = PhonopyAtoms( + symbols=bulk.get_chemical_symbols(), + cell=bulk.get_cell(), + scaled_positions=bulk.get_scaled_positions(), + ) + phonon = Phonopy(unitcell, supercell) phonon.generate_displacements(distance=dx) sets_of_forces = [] for s in phonon.get_supercells_with_displacements(): - at = Atoms(cell=s.get_cell(), - symbols=s.get_chemical_symbols(), - scaled_positions=s.get_scaled_positions(), - pbc=3*[True]) + at = Atoms( + cell=s.get_cell(), + symbols=s.get_chemical_symbols(), + scaled_positions=s.get_scaled_positions(), + pbc=3 * [True], + ) at.set_calculator(model.calculator) sets_of_forces.append(at.get_forces()) @@ -268,7 +328,7 @@ def phonons(model,bulk,supercell,dx,mesh=None,points=None,n_points=50): properties = {} if mesh is not None: - phonon.set_mesh(mesh,is_gamma_center=True) + phonon.set_mesh(mesh, is_gamma_center=True) qpoints, weights, frequencies, eigvecs = phonon.get_mesh() properties["frequencies"] = frequencies.tolist() @@ -276,19 +336,24 @@ def phonons(model,bulk,supercell,dx,mesh=None,points=None,n_points=50): if points is not None: bands = [] - for i in range(len(points)-1): + for i in range(len(points) - 1): band = [] - for r in np.linspace(0,1,n_points): - band.append(points[i]+(points[i+1]-points[i])*r) + for r in np.linspace(0, 1, n_points): + band.append(points[i] + (points[i + 1] - points[i]) * r) bands.append(band) - phonon.set_band_structure(bands,is_eigenvectors=True,is_band_connection=False) - band_q_points, band_distances, band_frequencies, band_eigvecs = phonon.get_band_structure() + phonon.set_band_structure(bands, is_eigenvectors=True, is_band_connection=False) + ( + band_q_points, + band_distances, + band_frequencies, + band_eigvecs, + ) = phonon.get_band_structure() band_distance_max = np.max(band_distances) band_distances = [(_b / band_distance_max).tolist() for _b in band_distances] - band_frequencies = [ _b.tolist() for _b in band_frequencies ] + band_frequencies = [_b.tolist() for _b in band_frequencies] properties["band_q_points"] = band_q_points properties["band_distances"] = band_distances diff --git a/testingframework/share/vacancy.py b/testingframework/share/vacancy.py index 90f1b263f..dcf7ebc11 100644 --- a/testingframework/share/vacancy.py +++ b/testingframework/share/vacancy.py @@ -1,19 +1,33 @@ import ase.io, os.path -from testingframework.share.utilities import relax_config, run_root, rescale_to_relaxed_bulk, evaluate +from testingframework.share.utilities import ( + relax_config, + run_root, + rescale_to_relaxed_bulk, + evaluate, +) from ase.neighborlist import NeighborList import ase.build import numpy as np import spglib -def do_one_vacancy(bulk_supercell, bulk_supercell_pe, vac_i, relax_radial=0.0, relax_symm_break=0.0, nn_cutoff=0.0, tol=1.0e-2): + +def do_one_vacancy( + bulk_supercell, + bulk_supercell_pe, + vac_i, + relax_radial=0.0, + relax_symm_break=0.0, + nn_cutoff=0.0, + tol=1.0e-2, +): # do unrelaxed (without perturbations) vac = bulk_supercell.copy() del vac[vac_i] label = "ind_%d_Z_%d" % (vac_i, bulk_supercell.get_atomic_numbers()[vac_i]) - unrelaxed_filename=run_root+"-%s-unrelaxed.xyz" % label - ase.io.write(os.path.join("..",unrelaxed_filename), vac, format='extxyz') + unrelaxed_filename = run_root + "-%s-unrelaxed.xyz" % label + ase.io.write(os.path.join("..", unrelaxed_filename), vac, format="extxyz") evaluate(vac) unrelaxed_vac_pe = vac.get_potential_energy() @@ -21,59 +35,107 @@ def do_one_vacancy(bulk_supercell, bulk_supercell_pe, vac_i, relax_radial=0.0, r vac = bulk_supercell.copy() if relax_radial != 0.0 or relax_symm_break != 0.0: - nl = NeighborList([nn_cutoff/2.0]*len(bulk_supercell), self_interaction=False, bothways=True) + nl = NeighborList( + [nn_cutoff / 2.0] * len(bulk_supercell), + self_interaction=False, + bothways=True, + ) nl.update(bulk_supercell) indices, offsets = nl.get_neighbors(vac_i) offset_factor = relax_radial for i, offset in zip(indices, offsets): - ri = vac.positions[vac_i] - (vac.positions[i] + np.dot(offset, vac.get_cell())) - vac.positions[i] += offset_factor*ri - offset_factor += relax_symm_break + ri = vac.positions[vac_i] - ( + vac.positions[i] + np.dot(offset, vac.get_cell()) + ) + vac.positions[i] += offset_factor * ri + offset_factor += relax_symm_break del vac[vac_i] vac_pos = vac.positions[vac_i] - vac = relax_config(vac, relax_pos=True, relax_cell=False, tol=tol, save_traj=True, - config_label=label, from_base_model=True, save_config=True, try_restart=True) - relaxed_filename=run_root+"-%s-relaxed.xyz" % label - ase.io.write(os.path.join("..",relaxed_filename), vac, format='extxyz') + vac = relax_config( + vac, + relax_pos=True, + relax_cell=False, + tol=tol, + save_traj=True, + config_label=label, + from_base_model=True, + save_config=True, + try_restart=True, + ) + relaxed_filename = run_root + "-%s-relaxed.xyz" % label + ase.io.write(os.path.join("..", relaxed_filename), vac, format="extxyz") # already has calculator from relax_configs vac_pe = vac.get_potential_energy() if len(set(bulk_supercell.get_atomic_numbers())) == 1: - Ebulk = float(len(vac))/float(len(bulk_supercell)) * bulk_supercell_pe + Ebulk = float(len(vac)) / float(len(bulk_supercell)) * bulk_supercell_pe else: Ebulk = bulk_supercell_pe Ef0 = unrelaxed_vac_pe - Ebulk Ef = vac_pe - Ebulk - print("got vacancy",label,"cell energy",vac_pe,"n_atoms",len(vac)) - print("got bulk energy", Ebulk," (scaled to (N-1)/N if single component)") - return ( label, unrelaxed_filename, Ef0, relaxed_filename, Ef, int(bulk_supercell.get_atomic_numbers()[vac_i]), vac_pos ) + print("got vacancy", label, "cell energy", vac_pe, "n_atoms", len(vac)) + print("got bulk energy", Ebulk, " (scaled to (N-1)/N if single component)") + return ( + label, + unrelaxed_filename, + Ef0, + relaxed_filename, + Ef, + int(bulk_supercell.get_atomic_numbers()[vac_i]), + vac_pos, + ) + def do_all_vacancies(test_dir, nn_cutoff=0.0, tol=1.0e-2): print("doing do_all_vacancies") - bulk_supercell = ase.io.read(os.path.join(test_dir,"bulk_supercell.xyz"), format="extxyz") + bulk_supercell = ase.io.read( + os.path.join(test_dir, "bulk_supercell.xyz"), format="extxyz" + ) print("got bulk_supercell ", len(bulk_supercell)) bulk = rescale_to_relaxed_bulk(bulk_supercell) # relax bulk supercell positions in case it's only approximate (as it must be for different models), but stick # to relaxed bulk's lattice constants as set by rescale_to_relaxed_bulk - bulk_supercell = relax_config(bulk_supercell, relax_pos=True, relax_cell=False, tol=tol, save_traj=True, - config_label="rescaled_bulk", from_base_model=True, save_config=True) - - ase.io.write(os.path.join("..",run_root+"-rescaled-bulk.xyz"), bulk_supercell, format='extxyz') + bulk_supercell = relax_config( + bulk_supercell, + relax_pos=True, + relax_cell=False, + tol=tol, + save_traj=True, + config_label="rescaled_bulk", + from_base_model=True, + save_config=True, + ) + + ase.io.write( + os.path.join("..", run_root + "-rescaled-bulk.xyz"), + bulk_supercell, + format="extxyz", + ) print("got bulk primitive cell ", bulk.get_cell()) print("got rescaled bulk_supercell cell ", bulk_supercell.get_cell()) - if bulk_supercell.info['vacancies'] == "inequivalent": + if bulk_supercell.info["vacancies"] == "inequivalent": sym_data = spglib.get_symmetry_dataset(bulk_supercell, symprec=0.01) prim_vacancy_list = np.unique(sym_data["equivalent_atoms"]) print("orig cell vacancy_list", prim_vacancy_list) - if 'arb_supercell' in bulk_supercell.info: - print("making bulk supercell from", bulk_supercell.info['arb_supercell'].reshape((3,3)) ) - bulk_supersupercell = ase.build.make_supercell(bulk_supercell,bulk_supercell.info['arb_supercell'].reshape((3,3)) ) - print("got supersupercell with ",len(bulk_supersupercell),"atoms, cell\n",bulk_supersupercell.get_cell()) + if "arb_supercell" in bulk_supercell.info: + print( + "making bulk supercell from", + bulk_supercell.info["arb_supercell"].reshape((3, 3)), + ) + bulk_supersupercell = ase.build.make_supercell( + bulk_supercell, bulk_supercell.info["arb_supercell"].reshape((3, 3)) + ) + print( + "got supersupercell with ", + len(bulk_supersupercell), + "atoms, cell\n", + bulk_supersupercell.get_cell(), + ) vacancy_list = [] for i in prim_vacancy_list: p = bulk_supercell.get_positions()[i] @@ -81,8 +143,15 @@ def do_all_vacancies(test_dir, nn_cutoff=0.0, tol=1.0e-2): dv_scaled = np.dot(dv, bulk_supersupercell.get_reciprocal_cell().T) dv -= np.dot(np.round(dv_scaled), bulk_supersupercell.get_cell()) i_closest = np.argmin(np.linalg.norm(dv, axis=1)) - print("found closest in new cell", i_closest, "distance in orig cell lattice coords", np.dot((bulk_supersupercell.get_positions()[i_closest]-p), \ - bulk_supercell.get_reciprocal_cell().T)) + print( + "found closest in new cell", + i_closest, + "distance in orig cell lattice coords", + np.dot( + (bulk_supersupercell.get_positions()[i_closest] - p), + bulk_supercell.get_reciprocal_cell().T, + ), + ) vacancy_list.append(i_closest) bulk_supersupercell.info.update(bulk_supercell.info) bulk_supercell = bulk_supersupercell @@ -91,28 +160,55 @@ def do_all_vacancies(test_dir, nn_cutoff=0.0, tol=1.0e-2): print("final vacancy_list", vacancy_list) else: try: - vacancy_list = [ int(i) for i in bulk_supercell.info['vacancies'] ] + vacancy_list = [int(i) for i in bulk_supercell.info["vacancies"]] except: - vacancy_list = [ int(bulk_supercell.info['vacancies']) ] + vacancy_list = [int(bulk_supercell.info["vacancies"])] evaluate(bulk_supercell) bulk_supercell_pe = bulk_supercell.get_potential_energy() - properties = { "bulk_struct_test" : bulk_supercell.info["bulk_struct_test"], "bulk_E_per_atom" : bulk_supercell_pe / len(bulk_supercell), "defects" : {} } + properties = { + "bulk_struct_test": bulk_supercell.info["bulk_struct_test"], + "bulk_E_per_atom": bulk_supercell_pe / len(bulk_supercell), + "defects": {}, + } for vac_i in vacancy_list: # maybe set up a system to read these from xyz file? try: - relax_radial = bulk_supercell.info['relax_radial_{}'.format(vac_i)] + relax_radial = bulk_supercell.info["relax_radial_{}".format(vac_i)] except: relax_radial = 0.0 try: - relax_symm_break = bulk_supercell.info['relax_symm_break_{}'.format(vac_i)] + relax_symm_break = bulk_supercell.info["relax_symm_break_{}".format(vac_i)] except: relax_symm_break = 0.0 - (label, unrelaxed_filename, Ef0, relaxed_filename, Ef, vac_Z, vac_pos) = do_one_vacancy(bulk_supercell, bulk_supercell_pe, vac_i, relax_radial, relax_symm_break, nn_cutoff, tol) - - properties["defects"][label] = { 'Ef0' : Ef0, 'Ef' : Ef, 'unrelaxed_filename' : unrelaxed_filename,'relaxed_filename' : relaxed_filename, - 'atom_ind' : int(vac_i), 'Z' : int(vac_Z), 'vac_pos' : vac_pos.tolist()} + ( + label, + unrelaxed_filename, + Ef0, + relaxed_filename, + Ef, + vac_Z, + vac_pos, + ) = do_one_vacancy( + bulk_supercell, + bulk_supercell_pe, + vac_i, + relax_radial, + relax_symm_break, + nn_cutoff, + tol, + ) + + properties["defects"][label] = { + "Ef0": Ef0, + "Ef": Ef, + "unrelaxed_filename": unrelaxed_filename, + "relaxed_filename": relaxed_filename, + "atom_ind": int(vac_i), + "Z": int(vac_Z), + "vac_pos": vac_pos.tolist(), + } if len(set(bulk_supercell.get_atomic_numbers())) > 1: properties["defects"][label]["dmu"] = [1, vac_Z] diff --git a/testingframework/tests/Al/RSS/test.py b/testingframework/tests/Al/RSS/test.py index 2a39daa14..77b36e4dd 100644 --- a/testingframework/tests/Al/RSS/test.py +++ b/testingframework/tests/Al/RSS/test.py @@ -1,4 +1,7 @@ import os.path from RSS import do_RSS -properties = do_RSS(os.path.join(os.path.abspath(os.path.dirname(__file__)),'random_structs.extxyz'),':') +properties = do_RSS( + os.path.join(os.path.abspath(os.path.dirname(__file__)), "random_structs.extxyz"), + ":", +) diff --git a/testingframework/tests/B/bulk_B_aB12/test.py b/testingframework/tests/B/bulk_B_aB12/test.py index 804856747..812709da4 100644 --- a/testingframework/tests/B/bulk_B_aB12/test.py +++ b/testingframework/tests/B/bulk_B_aB12/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'hexagonal') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "hexagonal") diff --git a/testingframework/tests/B/bulk_B_aGa/test.py b/testingframework/tests/B/bulk_B_aGa/test.py index cc2c219f1..68a4298f4 100644 --- a/testingframework/tests/B/bulk_B_aGa/test.py +++ b/testingframework/tests/B/bulk_B_aGa/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic" +) diff --git a/testingframework/tests/B/bulk_B_gB28/test.py b/testingframework/tests/B/bulk_B_gB28/test.py index cc2c219f1..68a4298f4 100644 --- a/testingframework/tests/B/bulk_B_gB28/test.py +++ b/testingframework/tests/B/bulk_B_gB28/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic" +) diff --git a/testingframework/tests/B/point_defect_B_aB12_single_cell_vacancy/test.py b/testingframework/tests/B/point_defect_B_aB12_single_cell_vacancy/test.py index 95a5ebfb0..c4a0c2342 100644 --- a/testingframework/tests/B/point_defect_B_aB12_single_cell_vacancy/test.py +++ b/testingframework/tests/B/point_defect_B_aB12_single_cell_vacancy/test.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/B/point_defect_B_aB12_vacancy/test.py b/testingframework/tests/B/point_defect_B_aB12_vacancy/test.py index 95a5ebfb0..c4a0c2342 100644 --- a/testingframework/tests/B/point_defect_B_aB12_vacancy/test.py +++ b/testingframework/tests/B/point_defect_B_aB12_vacancy/test.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/CH4/atomisation/test.py b/testingframework/tests/CH4/atomisation/test.py index fea752a8d..19a03425a 100644 --- a/testingframework/tests/CH4/atomisation/test.py +++ b/testingframework/tests/CH4/atomisation/test.py @@ -1,8 +1,13 @@ -from testingframework.share.utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file -filenamelist = ["atomisation_1.xyz", "atomisation_2.xyz", "atomisation_3.xyz", "atomisation_4.xyz"] +filenamelist = [ + "atomisation_1.xyz", + "atomisation_2.xyz", + "atomisation_3.xyz", + "atomisation_4.xyz", +] for filename in filenamelist: - evaluate_file(path_of_file(__file__)+"/"+filename) + evaluate_file(path_of_file(__file__) + "/" + filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/CSiGe/bulk_C_diamond/test.py b/testingframework/tests/CSiGe/bulk_C_diamond/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/CSiGe/bulk_C_diamond/test.py +++ b/testingframework/tests/CSiGe/bulk_C_diamond/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/CSiGe/bulk_GeC_zincblende/test.py b/testingframework/tests/CSiGe/bulk_GeC_zincblende/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/CSiGe/bulk_GeC_zincblende/test.py +++ b/testingframework/tests/CSiGe/bulk_GeC_zincblende/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/CSiGe/bulk_Ge_diamond/test.py b/testingframework/tests/CSiGe/bulk_Ge_diamond/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/CSiGe/bulk_Ge_diamond/test.py +++ b/testingframework/tests/CSiGe/bulk_Ge_diamond/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/CSiGe/bulk_SiC_zincblende/test.py b/testingframework/tests/CSiGe/bulk_SiC_zincblende/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/CSiGe/bulk_SiC_zincblende/test.py +++ b/testingframework/tests/CSiGe/bulk_SiC_zincblende/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/CSiGe/bulk_SiGeC_zincblende/test.py b/testingframework/tests/CSiGe/bulk_SiGeC_zincblende/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/CSiGe/bulk_SiGeC_zincblende/test.py +++ b/testingframework/tests/CSiGe/bulk_SiGeC_zincblende/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/CSiGe/bulk_SiGe_zincblende/test.py b/testingframework/tests/CSiGe/bulk_SiGe_zincblende/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/CSiGe/bulk_SiGe_zincblende/test.py +++ b/testingframework/tests/CSiGe/bulk_SiGe_zincblende/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/CSiGe/bulk_Si_diamond/test.py b/testingframework/tests/CSiGe/bulk_Si_diamond/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/CSiGe/bulk_Si_diamond/test.py +++ b/testingframework/tests/CSiGe/bulk_Si_diamond/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/CSiGe/vacancy_Ge_diamond/test.py b/testingframework/tests/CSiGe/vacancy_Ge_diamond/test.py index 95a5ebfb0..c4a0c2342 100644 --- a/testingframework/tests/CSiGe/vacancy_Ge_diamond/test.py +++ b/testingframework/tests/CSiGe/vacancy_Ge_diamond/test.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/CSiGe/vacancy_SiC_zincblende/test.py b/testingframework/tests/CSiGe/vacancy_SiC_zincblende/test.py index 95a5ebfb0..c4a0c2342 100644 --- a/testingframework/tests/CSiGe/vacancy_SiC_zincblende/test.py +++ b/testingframework/tests/CSiGe/vacancy_SiC_zincblende/test.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/CSiGe/vacancy_SiGeC_zincblende/test.py b/testingframework/tests/CSiGe/vacancy_SiGeC_zincblende/test.py index 95a5ebfb0..c4a0c2342 100644 --- a/testingframework/tests/CSiGe/vacancy_SiGeC_zincblende/test.py +++ b/testingframework/tests/CSiGe/vacancy_SiGeC_zincblende/test.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/CSiGe/vacancy_Si_diamond/test.py b/testingframework/tests/CSiGe/vacancy_Si_diamond/test.py index 95a5ebfb0..c4a0c2342 100644 --- a/testingframework/tests/CSiGe/vacancy_Si_diamond/test.py +++ b/testingframework/tests/CSiGe/vacancy_Si_diamond/test.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/GeSbTe/Ge_diamond_compression/test.py b/testingframework/tests/GeSbTe/Ge_diamond_compression/test.py index faab02c72..bbc8ff391 100644 --- a/testingframework/tests/GeSbTe/Ge_diamond_compression/test.py +++ b/testingframework/tests/GeSbTe/Ge_diamond_compression/test.py @@ -1,28 +1,41 @@ import os.path, ase.io -from testingframework.share.utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root import random import quippy test_dir = os.path.abspath(os.path.dirname(__file__)) -bulk = ase.io.read(os.path.join(test_dir,"bulk.xyz"), format="extxyz") -tol=1.0e-3 # hack to work around bad convergence -relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, - traj_file=None, config_label='bulk', from_base_model=True, save_config=True) -relaxed_bulk_pe = relaxed_bulk.get_potential_energy()/len(bulk) +bulk = ase.io.read(os.path.join(test_dir, "bulk.xyz"), format="extxyz") +tol = 1.0e-3 # hack to work around bad convergence +relaxed_bulk = relax_config( + bulk, + relax_pos=True, + relax_cell=True, + tol=tol, + traj_file=None, + config_label="bulk", + from_base_model=True, + save_config=True, +) +relaxed_bulk_pe = relaxed_bulk.get_potential_energy() / len(bulk) orig_cell = relaxed_bulk.get_cell() energies = [] -ns=20 -for i in range(0,ns+1): - l_factor = 1.0-0.5*float(i)/float(ns) - relaxed_bulk.set_cell(orig_cell*l_factor, True) +ns = 20 +for i in range(0, ns + 1): + l_factor = 1.0 - 0.5 * float(i) / float(ns) + relaxed_bulk.set_cell(orig_cell * l_factor, True) qrb = quippy.Atoms(relaxed_bulk) qrb.set_cutoff(3.0) qrb.calc_connect() try: - energies.append([ min([nn.distance for nn in qrb.neighbours[1]]), relaxed_bulk.get_potential_energy()/len(relaxed_bulk) ]) + energies.append( + [ + min([nn.distance for nn in qrb.neighbours[1]]), + relaxed_bulk.get_potential_energy() / len(relaxed_bulk), + ] + ) except: break -properties={ 'unrelaxed_energies' : energies } +properties = {"unrelaxed_energies": energies} diff --git a/testingframework/tests/GeSbTe/bulk_Ge2Sb2Te5_P1_Kooi/test.py b/testingframework/tests/GeSbTe/bulk_Ge2Sb2Te5_P1_Kooi/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/GeSbTe/bulk_Ge2Sb2Te5_P1_Kooi/test.py +++ b/testingframework/tests/GeSbTe/bulk_Ge2Sb2Te5_P1_Kooi/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/GeSbTe/bulk_GeTe_Fm-3m/test.py b/testingframework/tests/GeSbTe/bulk_GeTe_Fm-3m/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/GeSbTe/bulk_GeTe_Fm-3m/test.py +++ b/testingframework/tests/GeSbTe/bulk_GeTe_Fm-3m/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/GeSbTe/bulk_GeTe_R3m/test.py b/testingframework/tests/GeSbTe/bulk_GeTe_R3m/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/GeSbTe/bulk_GeTe_R3m/test.py +++ b/testingframework/tests/GeSbTe/bulk_GeTe_R3m/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/GeSbTe/bulk_Ge_diamond/test.py b/testingframework/tests/GeSbTe/bulk_Ge_diamond/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/GeSbTe/bulk_Ge_diamond/test.py +++ b/testingframework/tests/GeSbTe/bulk_Ge_diamond/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/GeSbTe/bulk_Sb2Te3_R-3m/test.py b/testingframework/tests/GeSbTe/bulk_Sb2Te3_R-3m/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/GeSbTe/bulk_Sb2Te3_R-3m/test.py +++ b/testingframework/tests/GeSbTe/bulk_Sb2Te3_R-3m/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/GeSbTe/bulk_Sb2Te_P-3m1/test.py b/testingframework/tests/GeSbTe/bulk_Sb2Te_P-3m1/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/GeSbTe/bulk_Sb2Te_P-3m1/test.py +++ b/testingframework/tests/GeSbTe/bulk_Sb2Te_P-3m1/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/GeSbTe/bulk_Sb_alpha-As/test.py b/testingframework/tests/GeSbTe/bulk_Sb_alpha-As/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/GeSbTe/bulk_Sb_alpha-As/test.py +++ b/testingframework/tests/GeSbTe/bulk_Sb_alpha-As/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/GeSbTe/bulk_Te_C2_slash_m/test.py b/testingframework/tests/GeSbTe/bulk_Te_C2_slash_m/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/GeSbTe/bulk_Te_C2_slash_m/test.py +++ b/testingframework/tests/GeSbTe/bulk_Te_C2_slash_m/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/GeSbTe/bulk_Te_P3_121/test.py b/testingframework/tests/GeSbTe/bulk_Te_P3_121/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/GeSbTe/bulk_Te_P3_121/test.py +++ b/testingframework/tests/GeSbTe/bulk_Te_P3_121/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/GeSbTe/bulk_Te_Pm3m/test.py b/testingframework/tests/GeSbTe/bulk_Te_Pm3m/test.py index 5539f31c5..6688d2917 100755 --- a/testingframework/tests/GeSbTe/bulk_Te_Pm3m/test.py +++ b/testingframework/tests/GeSbTe/bulk_Te_Pm3m/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/GeSbTe/bulk_Te_Pmcm/test.py b/testingframework/tests/GeSbTe/bulk_Te_Pmcm/test.py index cc2c219f1..68a4298f4 100644 --- a/testingframework/tests/GeSbTe/bulk_Te_Pmcm/test.py +++ b/testingframework/tests/GeSbTe/bulk_Te_Pmcm/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic" +) diff --git a/testingframework/tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py b/testingframework/tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py index 7d9c5dd50..fdb27e7e6 100644 --- a/testingframework/tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py +++ b/testingframework/tests/GeSbTe/chemical_order_GeTe_Fm-3m/test.py @@ -1,33 +1,44 @@ import os.path, ase.io -from testingframework.share.utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root import random, sys, model test_dir = os.path.abspath(os.path.dirname(__file__)) -bulk = ase.io.read(os.path.join(test_dir,"bulk.xyz"), format="extxyz") -tol=1.0e-3 -relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, - traj_file=None, config_label='bulk', from_base_model=True, save_config=True, keep_symmetry=True) -relaxed_bulk_pe = relaxed_bulk.get_potential_energy()/len(relaxed_bulk) +bulk = ase.io.read(os.path.join(test_dir, "bulk.xyz"), format="extxyz") +tol = 1.0e-3 +relaxed_bulk = relax_config( + bulk, + relax_pos=True, + relax_cell=True, + tol=tol, + traj_file=None, + config_label="bulk", + from_base_model=True, + save_config=True, + keep_symmetry=True, +) +relaxed_bulk_pe = relaxed_bulk.get_potential_energy() / len(relaxed_bulk) ase.io.write(sys.stdout, relaxed_bulk, format="extxyz") -tol=2.0e-3 # hack to work around convergence issues -antisites = relaxed_bulk * (2,2,2) +tol = 2.0e-3 # hack to work around convergence issues +antisites = relaxed_bulk * (2, 2, 2) random.seed(10) unrelaxed_energies = [] relaxed_energies = [] for config_i in range(20): Z = antisites.get_atomic_numbers() - (i1, i2) = random.sample(range(len(antisites)),2) + (i1, i2) = random.sample(range(len(antisites)), 2) while Z[i1] == Z[i2]: - (i1, i2) = random.sample(range(len(antisites)),2) + (i1, i2) = random.sample(range(len(antisites)), 2) t_Z = Z[i1] Z[i1] = Z[i2] Z[i2] = t_Z antisites.set_atomic_numbers(Z) ase.io.write(sys.stdout, antisites, format="extxyz") antisites.set_calculator(model.calculator) - unrelaxed_energies.append(antisites.get_potential_energy()/len(antisites)-relaxed_bulk_pe) + unrelaxed_energies.append( + antisites.get_potential_energy() / len(antisites) - relaxed_bulk_pe + ) -properties = { 'unrelaxed_energy_per_atom' : unrelaxed_energies } +properties = {"unrelaxed_energy_per_atom": unrelaxed_energies} diff --git a/testingframework/tests/GeSbTe/chemical_order_GeTe_R3m/test.py b/testingframework/tests/GeSbTe/chemical_order_GeTe_R3m/test.py index e5b46b73c..ce87893ab 100644 --- a/testingframework/tests/GeSbTe/chemical_order_GeTe_R3m/test.py +++ b/testingframework/tests/GeSbTe/chemical_order_GeTe_R3m/test.py @@ -1,39 +1,62 @@ import os.path, ase.io -from testingframework.share.utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root import random, sys, model test_dir = os.path.abspath(os.path.dirname(__file__)) -bulk = ase.io.read(os.path.join(test_dir,"bulk.xyz"), format="extxyz") -tol=1.0e-3 -relaxed_bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=tol, - traj_file=None, config_label='bulk', from_base_model=True, save_config=True, keep_symmetry=True) -relaxed_bulk_pe = relaxed_bulk.get_potential_energy()/len(relaxed_bulk) +bulk = ase.io.read(os.path.join(test_dir, "bulk.xyz"), format="extxyz") +tol = 1.0e-3 +relaxed_bulk = relax_config( + bulk, + relax_pos=True, + relax_cell=True, + tol=tol, + traj_file=None, + config_label="bulk", + from_base_model=True, + save_config=True, + keep_symmetry=True, +) +relaxed_bulk_pe = relaxed_bulk.get_potential_energy() / len(relaxed_bulk) ase.io.write(sys.stdout, relaxed_bulk, format="extxyz") -tol=1.0e-2 # hack to work around convergence issues -antisites = relaxed_bulk * (2,2,2) +tol = 1.0e-2 # hack to work around convergence issues +antisites = relaxed_bulk * (2, 2, 2) random.seed(10) unrelaxed_energies = [] relaxed_energies = [] for config_i in range(20): Z = antisites.get_atomic_numbers() - (i1, i2) = random.sample(range(len(antisites)),2) + (i1, i2) = random.sample(range(len(antisites)), 2) while Z[i1] == Z[i2]: - (i1, i2) = random.sample(range(len(antisites)),2) + (i1, i2) = random.sample(range(len(antisites)), 2) t_Z = Z[i1] Z[i1] = Z[i2] Z[i2] = t_Z antisites.set_atomic_numbers(Z) ase.io.write(sys.stdout, antisites, format="extxyz") antisites.set_calculator(model.calculator) - unrelaxed_energies.append(antisites.get_potential_energy()/len(antisites)-relaxed_bulk_pe) + unrelaxed_energies.append( + antisites.get_potential_energy() / len(antisites) - relaxed_bulk_pe + ) relaxed_antisites = antisites.copy() - relaxed_antisites = relax_config(relaxed_antisites, relax_pos=True, relax_cell=True, tol=tol, - traj_file=None, config_label='supercell_antisite_{}'.format(config_i), from_base_model=True, save_config=True) - relaxed_energies.append(relaxed_antisites.get_potential_energy()/len(antisites)-relaxed_bulk_pe) + relaxed_antisites = relax_config( + relaxed_antisites, + relax_pos=True, + relax_cell=True, + tol=tol, + traj_file=None, + config_label="supercell_antisite_{}".format(config_i), + from_base_model=True, + save_config=True, + ) + relaxed_energies.append( + relaxed_antisites.get_potential_energy() / len(antisites) - relaxed_bulk_pe + ) ase.io.write(sys.stdout, relaxed_antisites, format="extxyz") -properties = { 'unrelaxed_energy_per_atom' : unrelaxed_energies, - 'relaxed_energy_per_atom' : relaxed_energies } +properties = { + "unrelaxed_energy_per_atom": unrelaxed_energies, + "relaxed_energy_per_atom": relaxed_energies, +} diff --git a/testingframework/tests/Li/phonon_bulks/test.py b/testingframework/tests/Li/phonon_bulks/test.py index 98c98a693..62e94bc23 100644 --- a/testingframework/tests/Li/phonon_bulks/test.py +++ b/testingframework/tests/Li/phonon_bulks/test.py @@ -1,3 +1,5 @@ from phonons import * -properties = do_phonons(['bulk_Li_fcc','bulk_Li_bcc'], n_supercell=6, band_paths=['GXKGL','NGHPG']) +properties = do_phonons( + ["bulk_Li_fcc", "bulk_Li_bcc"], n_supercell=6, band_paths=["GXKGL", "NGHPG"] +) diff --git a/testingframework/tests/P/EFV_test/test.py b/testingframework/tests/P/EFV_test/test.py index 7a4e525d6..f67fac48d 100644 --- a/testingframework/tests/P/EFV_test/test.py +++ b/testingframework/tests/P/EFV_test/test.py @@ -1,8 +1,15 @@ -from testingframework.share.utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file -filenamelist = ["P_test_set.xyz", "Hittorf_ActaB1969_isolated_layer.xyz", "Hittorf_Angew2020_isolated_layer.xyz", "phosphorene_ribbon_armchair.xyz", "phosphorene_ribbon_zigzag.xyz", "phosphorene_ribbon_single_layer.xyz"] +filenamelist = [ + "P_test_set.xyz", + "Hittorf_ActaB1969_isolated_layer.xyz", + "Hittorf_Angew2020_isolated_layer.xyz", + "phosphorene_ribbon_armchair.xyz", + "phosphorene_ribbon_zigzag.xyz", + "phosphorene_ribbon_single_layer.xyz", +] for filename in filenamelist: - evaluate_file(path_of_file(__file__)+"/"+filename) + evaluate_file(path_of_file(__file__) + "/" + filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/P/Hittorf_exfoliation/test.py b/testingframework/tests/P/Hittorf_exfoliation/test.py index 51a49ce4f..d1078d290 100644 --- a/testingframework/tests/P/Hittorf_exfoliation/test.py +++ b/testingframework/tests/P/Hittorf_exfoliation/test.py @@ -1,8 +1,13 @@ -from testingframework.share.utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file -filenamelist = ["Hittorf_scan_ActaB1969_mbd.xyz", "Hittorf_scan_Angew2020_mbd.xyz", "Hittorf_ActaB1969.vasp_STEPS.xyz", "Hittorf_Angew2020.vasp_STEPS.xyz"] +filenamelist = [ + "Hittorf_scan_ActaB1969_mbd.xyz", + "Hittorf_scan_Angew2020_mbd.xyz", + "Hittorf_ActaB1969.vasp_STEPS.xyz", + "Hittorf_Angew2020.vasp_STEPS.xyz", +] for filename in filenamelist: - evaluate_file(path_of_file(__file__)+"/"+filename) + evaluate_file(path_of_file(__file__) + "/" + filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/P/P4_scans/make_scans.py b/testingframework/tests/P/P4_scans/make_scans.py index c00e768e8..5a6c0c22a 100644 --- a/testingframework/tests/P/P4_scans/make_scans.py +++ b/testingframework/tests/P/P4_scans/make_scans.py @@ -3,65 +3,64 @@ from quippy import * import numpy as np -sc_size = 25. # size of supercell -angle = np.radians(90.) +sc_size = 25.0 # size of supercell +angle = np.radians(90.0) aa = AtomsList() for h in np.linspace(-1.0, 4.0, 101): a = Atoms() a.set_lattice(make_lattice(sc_size, sc_size, sc_size, angle, angle, angle)) - f = 2.2/2.0 - a.add_atoms( [ f, 0., -f/np.sqrt(2.) ] , 15) - a.add_atoms( [-f, 0., -f/np.sqrt(2.) ] , 15) - a.add_atoms( [ 0., f, f/np.sqrt(2.) + h] , 15) - a.add_atoms( [ 0., -f, f/np.sqrt(2.) + h] , 15) + f = 2.2 / 2.0 + a.add_atoms([f, 0.0, -f / np.sqrt(2.0)], 15) + a.add_atoms([-f, 0.0, -f / np.sqrt(2.0)], 15) + a.add_atoms([0.0, f, f / np.sqrt(2.0) + h], 15) + a.add_atoms([0.0, -f, f / np.sqrt(2.0) + h], 15) a.center() aa.append(a) -aa.write('P2_dimer_scan_C2v.xyz') +aa.write("P2_dimer_scan_C2v.xyz") aa = AtomsList() for h in np.linspace(0.0, 5.0, 101): a = Atoms() a.set_lattice(make_lattice(sc_size, sc_size, sc_size, angle, angle, angle)) - f = 2.2/np.sqrt(8./3) - d0 = f*4./3 + 1.0 - a.add_atoms( [ f*np.sqrt(8./9), 0., -f/3 ] , 15) - a.add_atoms( [-f*np.sqrt(2./9), f*np.sqrt(2./3), -f/3 ] , 15) - a.add_atoms( [-f*np.sqrt(2./9), -f*np.sqrt(2./3), -f/3 ] , 15) - a.add_atoms( [ 0., 0., f ] , 15) - - a.add_atoms( [ f*np.sqrt(8./9), 0., -f/3 + d0 + h ] , 15) - a.add_atoms( [-f*np.sqrt(2./9), f*np.sqrt(2./3), -f/3 + d0 + h ] , 15) - a.add_atoms( [-f*np.sqrt(2./9), -f*np.sqrt(2./3), -f/3 + d0 + h ] , 15) - a.add_atoms( [ 0., 0., f + d0 + h ] , 15) - + f = 2.2 / np.sqrt(8.0 / 3) + d0 = f * 4.0 / 3 + 1.0 + a.add_atoms([f * np.sqrt(8.0 / 9), 0.0, -f / 3], 15) + a.add_atoms([-f * np.sqrt(2.0 / 9), f * np.sqrt(2.0 / 3), -f / 3], 15) + a.add_atoms([-f * np.sqrt(2.0 / 9), -f * np.sqrt(2.0 / 3), -f / 3], 15) + a.add_atoms([0.0, 0.0, f], 15) + + a.add_atoms([f * np.sqrt(8.0 / 9), 0.0, -f / 3 + d0 + h], 15) + a.add_atoms([-f * np.sqrt(2.0 / 9), f * np.sqrt(2.0 / 3), -f / 3 + d0 + h], 15) + a.add_atoms([-f * np.sqrt(2.0 / 9), -f * np.sqrt(2.0 / 3), -f / 3 + d0 + h], 15) + a.add_atoms([0.0, 0.0, f + d0 + h], 15) + a.center() aa.append(a) -aa.write('P4_dimer_scan_C3v.xyz') +aa.write("P4_dimer_scan_C3v.xyz") aa = AtomsList() for h in np.linspace(0.0, 5.0, 101): a = Atoms() a.set_lattice(make_lattice(sc_size, sc_size, sc_size, angle, angle, angle)) - f = 2.2/np.sqrt(8./3) - d0 = f*2./3 + 1.0 - a.add_atoms( [ f*np.sqrt(8./9), 0., f/3 ] , 15) - a.add_atoms( [-f*np.sqrt(2./9), f*np.sqrt(2./3), f/3 ] , 15) - a.add_atoms( [-f*np.sqrt(2./9), -f*np.sqrt(2./3), f/3 ] , 15) - a.add_atoms( [ 0., 0., -f ] , 15) + f = 2.2 / np.sqrt(8.0 / 3) + d0 = f * 2.0 / 3 + 1.0 + a.add_atoms([f * np.sqrt(8.0 / 9), 0.0, f / 3], 15) + a.add_atoms([-f * np.sqrt(2.0 / 9), f * np.sqrt(2.0 / 3), f / 3], 15) + a.add_atoms([-f * np.sqrt(2.0 / 9), -f * np.sqrt(2.0 / 3), f / 3], 15) + a.add_atoms([0.0, 0.0, -f], 15) - a.add_atoms( [ f*np.sqrt(8./9), 0., -f/3 + d0 + h ] , 15) - a.add_atoms( [-f*np.sqrt(2./9), f*np.sqrt(2./3), -f/3 + d0 + h ] , 15) - a.add_atoms( [-f*np.sqrt(2./9), -f*np.sqrt(2./3), -f/3 + d0 + h ] , 15) - a.add_atoms( [ 0., 0., f + d0 + h ] , 15) + a.add_atoms([f * np.sqrt(8.0 / 9), 0.0, -f / 3 + d0 + h], 15) + a.add_atoms([-f * np.sqrt(2.0 / 9), f * np.sqrt(2.0 / 3), -f / 3 + d0 + h], 15) + a.add_atoms([-f * np.sqrt(2.0 / 9), -f * np.sqrt(2.0 / 3), -f / 3 + d0 + h], 15) + a.add_atoms([0.0, 0.0, f + d0 + h], 15) a.center() aa.append(a) -aa.write('P4_dimer_scan_D3h.xyz') - +aa.write("P4_dimer_scan_D3h.xyz") diff --git a/testingframework/tests/P/P4_scans/test.py b/testingframework/tests/P/P4_scans/test.py index 55f0dbc6d..5ce2a7a90 100644 --- a/testingframework/tests/P/P4_scans/test.py +++ b/testingframework/tests/P/P4_scans/test.py @@ -1,8 +1,12 @@ -from testingframework.share.utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file -filenamelist = ["P2_dimer_scan_C2v_mbd.xyz","P4_dimer_scan_C3v_mbd.xyz","P4_dimer_scan_D3h_mbd.xyz"] +filenamelist = [ + "P2_dimer_scan_C2v_mbd.xyz", + "P4_dimer_scan_C3v_mbd.xyz", + "P4_dimer_scan_D3h_mbd.xyz", +] for filename in filenamelist: - evaluate_file(path_of_file(__file__)+"/"+filename) + evaluate_file(path_of_file(__file__) + "/" + filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/P/black_exfoliation/test.py b/testingframework/tests/P/black_exfoliation/test.py index a93a46eb0..2ed66fce9 100644 --- a/testingframework/tests/P/black_exfoliation/test.py +++ b/testingframework/tests/P/black_exfoliation/test.py @@ -1,8 +1,8 @@ -from testingframework.share.utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file filenamelist = ["exfoliation_mbd_reference.xyz"] for filename in filenamelist: - evaluate_file(path_of_file(__file__)+"/"+filename) + evaluate_file(path_of_file(__file__) + "/" + filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/P/bulk_Hittorf/test.py b/testingframework/tests/P/bulk_Hittorf/test.py index 4cec0a5c4..86d87e13e 100644 --- a/testingframework/tests/P/bulk_Hittorf/test.py +++ b/testingframework/tests/P/bulk_Hittorf/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic', n_steps=(-6,6)) +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic", n_steps=(-6, 6) +) diff --git a/testingframework/tests/P/bulk_betaP4/test.py b/testingframework/tests/P/bulk_betaP4/test.py index 4cec0a5c4..86d87e13e 100644 --- a/testingframework/tests/P/bulk_betaP4/test.py +++ b/testingframework/tests/P/bulk_betaP4/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic', n_steps=(-6,6)) +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic", n_steps=(-6, 6) +) diff --git a/testingframework/tests/P/bulk_black/test.py b/testingframework/tests/P/bulk_black/test.py index 4cec0a5c4..86d87e13e 100644 --- a/testingframework/tests/P/bulk_black/test.py +++ b/testingframework/tests/P/bulk_black/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic', n_steps=(-6,6)) +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic", n_steps=(-6, 6) +) diff --git a/testingframework/tests/P/bulk_black_primitive/test.py b/testingframework/tests/P/bulk_black_primitive/test.py index 8a299f17d..1d384b7f5 100644 --- a/testingframework/tests/P/bulk_black_primitive/test.py +++ b/testingframework/tests/P/bulk_black_primitive/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic', n_steps=(-2,2)) +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic", n_steps=(-2, 2) +) diff --git a/testingframework/tests/P/bulk_fibrous/test.py b/testingframework/tests/P/bulk_fibrous/test.py index 4cec0a5c4..86d87e13e 100644 --- a/testingframework/tests/P/bulk_fibrous/test.py +++ b/testingframework/tests/P/bulk_fibrous/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic', n_steps=(-6,6)) +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic", n_steps=(-6, 6) +) diff --git a/testingframework/tests/P/bulk_phosphorene/test.py b/testingframework/tests/P/bulk_phosphorene/test.py index 4cec0a5c4..86d87e13e 100644 --- a/testingframework/tests/P/bulk_phosphorene/test.py +++ b/testingframework/tests/P/bulk_phosphorene/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'orthorhombic', n_steps=(-6,6)) +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "orthorhombic", n_steps=(-6, 6) +) diff --git a/testingframework/tests/P/dimer/test.py b/testingframework/tests/P/dimer/test.py index 91bf1f0a2..e01772f88 100644 --- a/testingframework/tests/P/dimer/test.py +++ b/testingframework/tests/P/dimer/test.py @@ -1,8 +1,8 @@ -from testingframework.share.utilities import path_of_file, evaluate_file +from testingframework.share.utilities import path_of_file, evaluate_file filenamelist = ["dimer_mbd_reference.xyz"] for filename in filenamelist: - evaluate_file(path_of_file(__file__)+"/"+filename) + evaluate_file(path_of_file(__file__) + "/" + filename) properties = {"files": filenamelist} diff --git a/testingframework/tests/P/phonons/test.py b/testingframework/tests/P/phonons/test.py index bd10fa85b..f2ba1a1da 100644 --- a/testingframework/tests/P/phonons/test.py +++ b/testingframework/tests/P/phonons/test.py @@ -1,4 +1,6 @@ from phonons import * -#properties = do_phonons(['bulk_black', 'bulk_black_primitive', 'bulk_betaP4', 'bulk_Hittorf', 'bulk_fibrous'], n_supercell=[3,4,2,1,2], band_paths=['GX','GX','GX','GX','GX']) -properties = do_phonons(['bulk_phosphorene'], n_supercell=[[6, 1, 6]], band_paths=['GX']) +# properties = do_phonons(['bulk_black', 'bulk_black_primitive', 'bulk_betaP4', 'bulk_Hittorf', 'bulk_fibrous'], n_supercell=[3,4,2,1,2], band_paths=['GX','GX','GX','GX','GX']) +properties = do_phonons( + ["bulk_phosphorene"], n_supercell=[[6, 1, 6]], band_paths=["GX"] +) diff --git a/testingframework/tests/Si/RSS/test.py b/testingframework/tests/Si/RSS/test.py index a5de2ff31..743f440a3 100644 --- a/testingframework/tests/Si/RSS/test.py +++ b/testingframework/tests/Si/RSS/test.py @@ -1,4 +1,7 @@ import os.path from RSS import do_RSS -properties = do_RSS(os.path.join(os.path.abspath(os.path.dirname(__file__)),'random_structs.extxyz'),':400:2') +properties = do_RSS( + os.path.join(os.path.abspath(os.path.dirname(__file__)), "random_structs.extxyz"), + ":400:2", +) diff --git a/testingframework/tests/Si/bulk_Si_bc8/test.py b/testingframework/tests/Si/bulk_Si_bc8/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/Si/bulk_Si_bc8/test.py +++ b/testingframework/tests/Si/bulk_Si_bc8/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/Si/bulk_Si_bcc/test.py b/testingframework/tests/Si/bulk_Si_bcc/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/Si/bulk_Si_bcc/test.py +++ b/testingframework/tests/Si/bulk_Si_bcc/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/Si/bulk_Si_beta-Sn/test.py b/testingframework/tests/Si/bulk_Si_beta-Sn/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/Si/bulk_Si_beta-Sn/test.py +++ b/testingframework/tests/Si/bulk_Si_beta-Sn/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/Si/bulk_Si_diamond/test.py b/testingframework/tests/Si/bulk_Si_diamond/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/Si/bulk_Si_diamond/test.py +++ b/testingframework/tests/Si/bulk_Si_diamond/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/Si/bulk_Si_fcc/test.py b/testingframework/tests/Si/bulk_Si_fcc/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/Si/bulk_Si_fcc/test.py +++ b/testingframework/tests/Si/bulk_Si_fcc/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/Si/bulk_Si_hcp/test.py b/testingframework/tests/Si/bulk_Si_hcp/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/Si/bulk_Si_hcp/test.py +++ b/testingframework/tests/Si/bulk_Si_hcp/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/Si/bulk_Si_hcp_sf/test.py b/testingframework/tests/Si/bulk_Si_hcp_sf/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/Si/bulk_Si_hcp_sf/test.py +++ b/testingframework/tests/Si/bulk_Si_hcp_sf/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/Si/bulk_Si_hexagonal_diamond/test.py b/testingframework/tests/Si/bulk_Si_hexagonal_diamond/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/Si/bulk_Si_hexagonal_diamond/test.py +++ b/testingframework/tests/Si/bulk_Si_hexagonal_diamond/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/Si/bulk_Si_simple_hexagonal/test.py b/testingframework/tests/Si/bulk_Si_simple_hexagonal/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/Si/bulk_Si_simple_hexagonal/test.py +++ b/testingframework/tests/Si/bulk_Si_simple_hexagonal/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/Si/bulk_Si_st12/test.py b/testingframework/tests/Si/bulk_Si_st12/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/Si/bulk_Si_st12/test.py +++ b/testingframework/tests/Si/bulk_Si_st12/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/Si/phonon_bulks/test.py b/testingframework/tests/Si/phonon_bulks/test.py index fd67717f9..73bfaf633 100644 --- a/testingframework/tests/Si/phonon_bulks/test.py +++ b/testingframework/tests/Si/phonon_bulks/test.py @@ -1,3 +1,3 @@ from phonons import * -properties = do_phonons(['bulk_Si_diamond'], n_supercell=6, band_paths=['GXKGL']) +properties = do_phonons(["bulk_Si_diamond"], n_supercell=6, band_paths=["GXKGL"]) diff --git a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py index 2260740ba..db3f105a5 100644 --- a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py +++ b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test.py @@ -17,18 +17,18 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -from testingframework.share.utilities import relax_config, run_root +from testingframework.share.utilities import relax_config, run_root # the current model import model -a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below -tol = 1e-3 # maximum force following relaxtion [eV/A] -N = 3 # number of unit cells in each direction +a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below +tol = 1e-3 # maximum force following relaxtion [eV/A] +N = 3 # number of unit cells in each direction -if not hasattr(model, 'bulk_reference_216'): +if not hasattr(model, "bulk_reference_216"): # set up the a - bulk = Diamond(symbol='Si', latticeconstant=a0) + bulk = Diamond(symbol="Si", latticeconstant=a0) # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) @@ -42,32 +42,40 @@ bulk = model.bulk_reference_216 bulk_energy = bulk.get_potential_energy() + def dumbbell_interstitial_energy(bulk): Nat = bulk.get_number_of_atoms() int_struct = bulk.copy() int_struct.set_calculator(bulk.get_calculator()) # add an atom to introduce an interstitial - int_struct.append(Atom('Si', (-0.5, 0.5, 5.44/2.0+1.0))) + int_struct.append(Atom("Si", (-0.5, 0.5, 5.44 / 2.0 + 1.0))) p = int_struct.get_positions() - p[149,0] -= 1.0 - p[149,1] += 1.0 - p[149,2] -= 0.5 + p[149, 0] -= 1.0 + p[149, 1] += 1.0 + p[149, 2] -= 0.5 int_struct.set_positions(p) - ase.io.write(sys.stdout, int_struct, format='extxyz') + ase.io.write(sys.stdout, int_struct, format="extxyz") # relax atom positions, holding cell fixed - int_struct = relax_config(int_struct, relax_pos=True, relax_cell=False, tol=tol, traj_file="model-"+model.name+"-test-interstitial-dumbbell.opt.xyz") - #int_struct = relax_atoms(int_struct, tol=tol, traj_file="model-"+model.name+"-test-interstitial-dumbbell.opt.xyz") - ase.io.write(sys.stdout, int_struct, format='extxyz') + int_struct = relax_config( + int_struct, + relax_pos=True, + relax_cell=False, + tol=tol, + traj_file="model-" + model.name + "-test-interstitial-dumbbell.opt.xyz", + ) + # int_struct = relax_atoms(int_struct, tol=tol, traj_file="model-"+model.name+"-test-interstitial-dumbbell.opt.xyz") + ase.io.write(sys.stdout, int_struct, format="extxyz") # compute formation energy as difference of bulk and int energies - print('bulk cell energy', bulk_energy) - print('interstitial cell energy', int_struct.get_potential_energy()) - e_form = int_struct.get_potential_energy() - bulk_energy*((Nat+1.0)/Nat) - print('interstitial formation energy', e_form) + print("bulk cell energy", bulk_energy) + print("interstitial cell energy", int_struct.get_potential_energy()) + e_form = int_struct.get_potential_energy() - bulk_energy * ((Nat + 1.0) / Nat) + print("interstitial formation energy", e_form) return e_form + # dictionary of computed properties - this is output of this test, to # be compared with other models -properties = {'dumbbell_interstitial_energy': dumbbell_interstitial_energy(bulk)} +properties = {"dumbbell_interstitial_energy": dumbbell_interstitial_energy(bulk)} diff --git a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test_old.py b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test_old.py index 95a5ebfb0..c4a0c2342 100644 --- a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test_old.py +++ b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_dumb/test_old.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/test.py b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/test.py index d125446ab..dc6d06d8e 100644 --- a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/test.py +++ b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_hex/test.py @@ -1,3 +1,5 @@ import os.path, interstitial -properties = interstitial.do_interstitial(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = interstitial.do_interstitial( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_tetr/test.py b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_tetr/test.py index d125446ab..dc6d06d8e 100644 --- a/testingframework/tests/Si/point_defect_Si_diamond_interstitial_tetr/test.py +++ b/testingframework/tests/Si/point_defect_Si_diamond_interstitial_tetr/test.py @@ -1,3 +1,5 @@ import os.path, interstitial -properties = interstitial.do_interstitial(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = interstitial.do_interstitial( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/Si/point_defect_Si_diamond_vacancy/test.py b/testingframework/tests/Si/point_defect_Si_diamond_vacancy/test.py index 95a5ebfb0..c4a0c2342 100644 --- a/testingframework/tests/Si/point_defect_Si_diamond_vacancy/test.py +++ b/testingframework/tests/Si/point_defect_Si_diamond_vacancy/test.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=2.7 +) diff --git a/testingframework/tests/Si/qha_diamond/test.py b/testingframework/tests/Si/qha_diamond/test.py index 3231fd50c..78acb591e 100644 --- a/testingframework/tests/Si/qha_diamond/test.py +++ b/testingframework/tests/Si/qha_diamond/test.py @@ -19,130 +19,156 @@ from phonopy.structure.atoms import PhonopyAtoms -HBAR=0.6582119514 -BOLTZMANN_K=8.6173303e-05 -GPA=160.21766208 +HBAR = 0.6582119514 +BOLTZMANN_K = 8.6173303e-05 +GPA = 160.21766208 import ase from ase import Atoms -from testingframework.share.utilities import relax_config, phonons +from testingframework.share.utilities import relax_config, phonons import numpy as np supercell = [[4, 0, 0], [0, 4, 0], [0, 0, 4]] dx = 0.03 mesh = [16, 16, 16] -temperature_range = [1.0e-4,1500] +temperature_range = [1.0e-4, 1500] -points = np.array([ - [0,0,0], - [0,0.5,0.5], - [1,1,1], - [0.5,0.5,0.5] - ] -) +points = np.array([[0, 0, 0], [0, 0.5, 0.5], [1, 1, 1], [0.5, 0.5, 0.5]]) n_points = 50 # set up cell and bulk modulus try: - with open("../model-{}-test-bulk_diamond-properties.json".format(model.name)) as f: - j=json.load(f) - a0 = j["diamond_a0"] - bulk_at = bulk("Si", "diamond", a0) + with open("../model-{}-test-bulk_diamond-properties.json".format(model.name)) as f: + j = json.load(f) + a0 = j["diamond_a0"] + bulk_at = bulk("Si", "diamond", a0) - bulk_modulus = j["diamond_bulk_modulus"] / GPA + bulk_modulus = j["diamond_bulk_modulus"] / GPA except: - bulk_at = bulk("Si", "diamond", 5.43) - bulk_at.set_calculator(model.calculator) - bulk_at = relax_config(bulk_at, relax_pos=True, relax_cell=True, tol=1.0e-4, traj_file=None) - a0 = bulk_at.get_cell_lengths_and_angles()[0]*np.sqrt(2.0) - bulk_at = bulk("Si", "diamond", a0) - - - from matscipy import elasticity - from ase.optimize import BFGS - - bulk_at.set_calculator(model.calculator) - opt = BFGS - b=elasticity.fit_elastic_constants(bulk_at,symmetry='cubic',optimizer=opt) - bulk_modulus = elasticity.elastic_moduli(b[0])[3] + bulk_at = bulk("Si", "diamond", 5.43) + bulk_at.set_calculator(model.calculator) + bulk_at = relax_config( + bulk_at, relax_pos=True, relax_cell=True, tol=1.0e-4, traj_file=None + ) + a0 = bulk_at.get_cell_lengths_and_angles()[0] * np.sqrt(2.0) + bulk_at = bulk("Si", "diamond", a0) + + from matscipy import elasticity + from ase.optimize import BFGS + + bulk_at.set_calculator(model.calculator) + opt = BFGS + b = elasticity.fit_elastic_constants(bulk_at, symmetry="cubic", optimizer=opt) + bulk_modulus = elasticity.elastic_moduli(b[0])[3] try: - with open("../model-{}-test-phonon_diamond-properties.json".format(model.name)) as f: - j=json.load(f) - - f0 = j["phonon_diamond_frequencies"] - bf0 = j["phonon_diamond_band_frequencies"] - band_distances = j["phonon_diamond_band_distances"] - weights = j["phonon_diamond_weights"] + with open( + "../model-{}-test-phonon_diamond-properties.json".format(model.name) + ) as f: + j = json.load(f) + + f0 = j["phonon_diamond_frequencies"] + bf0 = j["phonon_diamond_band_frequencies"] + band_distances = j["phonon_diamond_band_distances"] + weights = j["phonon_diamond_weights"] except: - phonon_properties = phonons(model,bulk_at,supercell=supercell,dx=dx,mesh=mesh,points=points,n_points=n_points) - f0 = phonon_properties["frequencies"] - bf0 = phonon_properties["band_frequencies"] - band_distances = phonon_properties["band_distances"] - weights = phonon_properties["weights"] + phonon_properties = phonons( + model, + bulk_at, + supercell=supercell, + dx=dx, + mesh=mesh, + points=points, + n_points=n_points, + ) + f0 = phonon_properties["frequencies"] + bf0 = phonon_properties["band_frequencies"] + band_distances = phonon_properties["band_distances"] + weights = phonon_properties["weights"] n_frequencies = len(f0) n_band_frequencies = len(bf0) -f0 = np.array(f0)*1.0e-3 -bf0 = np.array(bf0)*1.0e-3 -weights = 1.0*np.array(weights) +f0 = np.array(f0) * 1.0e-3 +bf0 = np.array(bf0) * 1.0e-3 +weights = 1.0 * np.array(weights) c = 0.01 fd = [] band_frequencies_d = [] a = [] -for dc in [-c,c]: +for dc in [-c, c]: atd = bulk_at.copy() - atd.set_cell(bulk_at.get_cell()*(1+dc),scale_atoms=True) - phonon_properties = phonons(model,atd,supercell=supercell,dx=dx,mesh=mesh,points=points,n_points=n_points) - a.append(atd.get_cell_lengths_and_angles()[0]*np.sqrt(2.0)) + atd.set_cell(bulk_at.get_cell() * (1 + dc), scale_atoms=True) + phonon_properties = phonons( + model, + atd, + supercell=supercell, + dx=dx, + mesh=mesh, + points=points, + n_points=n_points, + ) + a.append(atd.get_cell_lengths_and_angles()[0] * np.sqrt(2.0)) f = phonon_properties["frequencies"] if n_frequencies != len(f): - raise ValueError - fd.append(np.array(f)*1.0e-3) + raise ValueError + fd.append(np.array(f) * 1.0e-3) bf = phonon_properties["band_frequencies"] if n_band_frequencies != len(bf): raise ValueError - band_frequencies_d.append(np.array(bf)*1.0e-3) + band_frequencies_d.append(np.array(bf) * 1.0e-3) -mode_gruneisens = - (fd[1]-fd[0]) / (a[1]-a[0]) * a0 / f0 / 3.0 -where_Nans = np.isclose(f0,0.0,atol=1.0e-4) +mode_gruneisens = -(fd[1] - fd[0]) / (a[1] - a[0]) * a0 / f0 / 3.0 +where_Nans = np.isclose(f0, 0.0, atol=1.0e-4) mode_gruneisens[where_Nans] = 0.0 -mode_band_gruneisens = - (band_frequencies_d[1]-band_frequencies_d[0]) / (a[1]-a[0]) * a0 / bf0 / 3.0 -where_Nans = np.isclose(bf0,0.0,atol=1.0e-4) -#mode_band_gruneisens[where_Nans] = 0.0 -for i_direction,direction in enumerate(bf0): +mode_band_gruneisens = ( + -(band_frequencies_d[1] - band_frequencies_d[0]) / (a[1] - a[0]) * a0 / bf0 / 3.0 +) +where_Nans = np.isclose(bf0, 0.0, atol=1.0e-4) +# mode_band_gruneisens[where_Nans] = 0.0 +for i_direction, direction in enumerate(bf0): for i_q, q, in enumerate(direction): for i_band, band in enumerate(q): - if np.isclose(band,0.0,atol=1.0e-4): - #print band, i_band, i_q,i_direction, bf0[i_direction,i_q,i_band],mode_band_gruneisens[i_direction,i_q,i_band] + if np.isclose(band, 0.0, atol=1.0e-4): + # print band, i_band, i_q,i_direction, bf0[i_direction,i_q,i_band],mode_band_gruneisens[i_direction,i_q,i_band] if i_q == 0: - mode_band_gruneisens[i_direction,i_q,i_band] = mode_band_gruneisens[i_direction,i_q+1,i_band] - elif i_q == len(direction)-1: - mode_band_gruneisens[i_direction,i_q,i_band] = mode_band_gruneisens[i_direction,i_q-1,i_band] + mode_band_gruneisens[ + i_direction, i_q, i_band + ] = mode_band_gruneisens[i_direction, i_q + 1, i_band] + elif i_q == len(direction) - 1: + mode_band_gruneisens[ + i_direction, i_q, i_band + ] = mode_band_gruneisens[i_direction, i_q - 1, i_band] else: - mode_band_gruneisens[i_direction,i_q,i_band] = (mode_band_gruneisens[i_direction,i_q-1,i_band]+mode_band_gruneisens[i_direction,i_q+1,i_band]) / 2 - #print mode_band_gruneisens[i_direction,i_q,i_band] - -temperature = np.logspace(np.log10(temperature_range[0]),np.log10(temperature_range[1]),200) + mode_band_gruneisens[i_direction, i_q, i_band] = ( + mode_band_gruneisens[i_direction, i_q - 1, i_band] + + mode_band_gruneisens[i_direction, i_q + 1, i_band] + ) / 2 + # print mode_band_gruneisens[i_direction,i_q,i_band] + +temperature = np.logspace( + np.log10(temperature_range[0]), np.log10(temperature_range[1]), 200 +) heat_capacity = [] thermal_expansion = [] gruneisen = [] for t in temperature: - c = 2*np.pi*HBAR*f0/(2*BOLTZMANN_K*t) - c = BOLTZMANN_K*c**2 / np.sinh(c)**2 + c = 2 * np.pi * HBAR * f0 / (2 * BOLTZMANN_K * t) + c = BOLTZMANN_K * c ** 2 / np.sinh(c) ** 2 - c = c * weights[:,np.newaxis]/np.sum(weights) + c = c * weights[:, np.newaxis] / np.sum(weights) heat_capacity.append(np.sum(c)) - thermal_expansion.append(np.sum(c*mode_gruneisens)/(3.0*bulk_at.get_volume()*bulk_modulus)) - gruneisen.append(np.sum(c*mode_gruneisens)/np.sum(c)) + thermal_expansion.append( + np.sum(c * mode_gruneisens) / (3.0 * bulk_at.get_volume() * bulk_modulus) + ) + gruneisen.append(np.sum(c * mode_gruneisens) / np.sum(c)) temperature = [_f for _f in temperature] heat_capacity = [_f for _f in heat_capacity] @@ -151,10 +177,11 @@ mode_band_gruneisens = [_f.tolist() for _f in mode_band_gruneisens] properties = { - "a0":a0, - "qha_temperature":temperature, - "qha_heat_capacity":heat_capacity, - "qha_thermal_expansion":thermal_expansion, - "qha_gruneisen":gruneisen, - "qha_band_distances":band_distances, - "qha_mode_band_gruneisens":mode_band_gruneisens} + "a0": a0, + "qha_temperature": temperature, + "qha_heat_capacity": heat_capacity, + "qha_thermal_expansion": thermal_expansion, + "qha_gruneisen": gruneisen, + "qha_band_distances": band_distances, + "qha_mode_band_gruneisens": mode_band_gruneisens, +} diff --git a/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py b/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py index 76ca3e974..1069e0870 100644 --- a/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py +++ b/testingframework/tests/Si/surface-decohesion-100-unrelaxed/test.py @@ -13,16 +13,16 @@ from ase.lattice.cubic import Diamond # set of utility routines specific this this model/testing framework -from testingframework.share.utilities import relax_config +from testingframework.share.utilities import relax_config # the current model import model -a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below -fmax = 0.01 # maximum force following relaxtion [eV/A] +a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below +fmax = 0.01 # maximum force following relaxtion [eV/A] # set up the a -bulk = Diamond(symbol='Si', latticeconstant=a0) +bulk = Diamond(symbol="Si", latticeconstant=a0) # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) @@ -34,6 +34,7 @@ # set up supercell bulk *= (5, 1, 1) + def surface_energy(bulk, opening): Nat = bulk.get_number_of_atoms() @@ -42,16 +43,17 @@ def surface_energy(bulk, opening): # compute surface formation energy as difference of bulk and expanded cell ebulk = bulk.get_potential_energy() - print('bulk cell energy', ebulk) + print("bulk cell energy", ebulk) - bulk.cell[0,:] += [opening,0.0,0.0] - eexp = bulk.get_potential_energy() + bulk.cell[0, :] += [opening, 0.0, 0.0] + eexp = bulk.get_potential_energy() - print('expanded cell energy', eexp) - e_form = (eexp - ebulk) / (bulk.cell[1,1]*bulk.cell[2,2]) - print('unrelaxed 100 surface formation energy', e_form) + print("expanded cell energy", eexp) + e_form = (eexp - ebulk) / (bulk.cell[1, 1] * bulk.cell[2, 2]) + print("unrelaxed 100 surface formation energy", e_form) return e_form + # dictionary of computed properties - this is output of this test, to # be compared with other models n_steps = 35 @@ -62,7 +64,7 @@ def surface_energy(bulk, opening): openings = [] es = [] for i in range(n_steps + 1): - opening = float(i)/float(n_steps)*max_opening + opening = float(i) / float(n_steps) * max_opening openings.append(opening) bulk_copy = bulk.copy() bulk_copy.set_calculator(model.calculator) @@ -76,8 +78,13 @@ def surface_energy(bulk, opening): print("openings ", openings) print("es ", es) from scipy import interpolate + spline = interpolate.splrep(openings, es, s=0) stresses = [x for x in interpolate.splev(openings, spline, der=1)] print("stresses ", stresses) -properties = {'surface_decohesion_unrelaxed_opening': openings, 'surface_decohesion_unrelaxed_energy' : es, 'surface_decohesion_unrelaxed_stress' : stresses} +properties = { + "surface_decohesion_unrelaxed_opening": openings, + "surface_decohesion_unrelaxed_energy": es, + "surface_decohesion_unrelaxed_stress": stresses, +} diff --git a/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py b/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py index 86ce7ec4b..4c71628e8 100644 --- a/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py +++ b/testingframework/tests/Si/surface-decohesion-110-unrelaxed/test.py @@ -4,24 +4,26 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -from testingframework.share.utilities import relax_config +from testingframework.share.utilities import relax_config # the current model import model -a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below -fmax = 0.01 # maximum force following relaxtion [eV/A] +a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below +fmax = 0.01 # maximum force following relaxtion [eV/A] # set up the a -bulk = Diamond(symbol='Si', latticeconstant=a0, directions=[[1,-1,0],[0,0,1],[1,1,0]]) +bulk = Diamond( + symbol="Si", latticeconstant=a0, directions=[[1, -1, 0], [0, 0, 1], [1, 1, 0]] +) # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) # flip coord system for ASE (precon minim?) c = bulk.get_cell() -t_v = c[0,:].copy() -c[0,:] = c[1,:] -c[1,:] = t_v +t_v = c[0, :].copy() +c[0, :] = c[1, :] +c[1, :] = t_v bulk.set_cell(c) # use one of the routines from testingframework.share.utilities module to relax the initial @@ -31,13 +33,14 @@ # set up supercell bulk *= (1, 1, 5) -ase.io.write(sys.stdout, bulk, format='extxyz') +ase.io.write(sys.stdout, bulk, format="extxyz") + def surface_energy(bulk, z_offset, opening): Nat = bulk.get_number_of_atoms() # shift so cut is through shuffle plane - bulk.positions[:,2] += z_offset + bulk.positions[:, 2] += z_offset bulk.wrap() # relax atom positions, holding cell fixed @@ -45,18 +48,23 @@ def surface_energy(bulk, z_offset, opening): # compute surface formation energy as difference of bulk and expanded cell ebulk = bulk.get_potential_energy() - print('bulk cell energy', ebulk) + print("bulk cell energy", ebulk) - bulk.cell[2,2] *= (np.abs(bulk.cell[2,2])+opening)/np.abs(bulk.cell[2,2]) - eexp = bulk.get_potential_energy() + bulk.cell[2, 2] *= (np.abs(bulk.cell[2, 2]) + opening) / np.abs(bulk.cell[2, 2]) + eexp = bulk.get_potential_energy() - ase.io.write(sys.stdout, bulk, format='extxyz') + ase.io.write(sys.stdout, bulk, format="extxyz") - print('expanded cell energy', eexp) - e_form = 0.5*(eexp - ebulk) / np.linalg.norm(np.cross(bulk.cell[0,:],bulk.cell[1,:])) - print('unrelaxed 110 surface formation energy', e_form) + print("expanded cell energy", eexp) + e_form = ( + 0.5 + * (eexp - ebulk) + / np.linalg.norm(np.cross(bulk.cell[0, :], bulk.cell[1, :])) + ) + print("unrelaxed 110 surface formation energy", e_form) return e_form + # dictionary of computed properties - this is output of this test, to # be compared with other models n_steps = 35 @@ -65,7 +73,7 @@ def surface_energy(bulk, z_offset, opening): openings = [] es = [] for i in range(n_steps + 1): - opening = float(i)/float(n_steps)*max_opening + opening = float(i) / float(n_steps) * max_opening openings.append(opening) bulk_copy = bulk.copy() bulk_copy.set_calculator(model.calculator) @@ -74,8 +82,13 @@ def surface_energy(bulk, z_offset, opening): print("openings ", openings) print("es ", es) from scipy import interpolate + spline = interpolate.splrep(openings, es, s=0) stresses = [x for x in interpolate.splev(openings, spline, der=1)] print("stresses ", stresses) -properties = {'surface_decohesion_unrelaxed_opening': openings, 'surface_decohesion_unrelaxed_energy' : es, 'surface_decohesion_unrelaxed_stress' : stresses} +properties = { + "surface_decohesion_unrelaxed_opening": openings, + "surface_decohesion_unrelaxed_energy": es, + "surface_decohesion_unrelaxed_stress": stresses, +} diff --git a/testingframework/tests/Si/surface-decohesion-111-unrelaxed/test.py b/testingframework/tests/Si/surface-decohesion-111-unrelaxed/test.py index f1dfdb114..6962b64ad 100644 --- a/testingframework/tests/Si/surface-decohesion-111-unrelaxed/test.py +++ b/testingframework/tests/Si/surface-decohesion-111-unrelaxed/test.py @@ -4,16 +4,18 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -from testingframework.share.utilities import relax_config +from testingframework.share.utilities import relax_config # the current model import model -a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below -fmax = 0.01 # maximum force following relaxtion [eV/A] +a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below +fmax = 0.01 # maximum force following relaxtion [eV/A] # set up the a -bulk = Diamond(symbol='Si', latticeconstant=a0, directions=[[1,-1,0],[1,0,-1],[1,1,1]]) +bulk = Diamond( + symbol="Si", latticeconstant=a0, directions=[[1, -1, 0], [1, 0, -1], [1, 1, 1]] +) # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) @@ -30,7 +32,7 @@ def surface_energy(bulk, z_offset, opening): Nat = bulk.get_number_of_atoms() # shift so cut is through shuffle plane - bulk.positions[:,2] += z_offset + bulk.positions[:, 2] += z_offset bulk.wrap() # relax atom positions, holding cell fixed @@ -38,18 +40,23 @@ def surface_energy(bulk, z_offset, opening): # compute surface formation energy as difference of bulk and expanded cell ebulk = bulk.get_potential_energy() - print('bulk cell energy', ebulk) + print("bulk cell energy", ebulk) - bulk.cell[2,:] += [0.0,0.0,opening] - eexp = bulk.get_potential_energy() + bulk.cell[2, :] += [0.0, 0.0, opening] + eexp = bulk.get_potential_energy() - ase.io.write(sys.stdout, bulk, format='extxyz') + ase.io.write(sys.stdout, bulk, format="extxyz") - print('expanded cell energy', eexp) - e_form = 0.5*(eexp - ebulk) / np.linalg.norm(np.cross(bulk.cell[0,:],bulk.cell[1,:])) - print('unrelaxed 111 surface formation energy', e_form) + print("expanded cell energy", eexp) + e_form = ( + 0.5 + * (eexp - ebulk) + / np.linalg.norm(np.cross(bulk.cell[0, :], bulk.cell[1, :])) + ) + print("unrelaxed 111 surface formation energy", e_form) return e_form + # dictionary of computed properties - this is output of this test, to # be compared with other models @@ -59,7 +66,7 @@ def surface_energy(bulk, z_offset, opening): openings = [] es = [] for i in range(n_steps + 1): - opening = float(i)/float(n_steps)*max_opening + opening = float(i) / float(n_steps) * max_opening openings.append(opening) bulk_copy = bulk.copy() bulk_copy.set_calculator(model.calculator) @@ -68,8 +75,13 @@ def surface_energy(bulk, z_offset, opening): print("openings ", openings) print("es ", es) from scipy import interpolate + spline = interpolate.splrep(openings, es, s=0) stresses = [x for x in interpolate.splev(openings, spline, der=1)] print("stresses ", stresses) -properties = {'surface_decohesion_unrelaxed_opening': openings, 'surface_decohesion_unrelaxed_energy' : es, 'surface_decohesion_unrelaxed_stress' : stresses} +properties = { + "surface_decohesion_unrelaxed_opening": openings, + "surface_decohesion_unrelaxed_energy": es, + "surface_decohesion_unrelaxed_stress": stresses, +} diff --git a/testingframework/tests/Si/surface-energy-110-relaxed/test.py b/testingframework/tests/Si/surface-energy-110-relaxed/test.py index 2272c1375..c4c4be75c 100644 --- a/testingframework/tests/Si/surface-energy-110-relaxed/test.py +++ b/testingframework/tests/Si/surface-energy-110-relaxed/test.py @@ -16,50 +16,55 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -#from testingframework.share.utilities import relax_atoms, relax_atoms_cell -from testingframework.share.utilities import relax_config +# from testingframework.share.utilities import relax_atoms, relax_atoms_cell +from testingframework.share.utilities import relax_config # the current model import model -a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below -fmax = 0.01 # maximum force following relaxtion [eV/A] +a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below +fmax = 0.01 # maximum force following relaxtion [eV/A] -if not hasattr(model, 'bulk_reference'): +if not hasattr(model, "bulk_reference"): # set up the a - bulk = Diamond(symbol='Si', latticeconstant=a0) + bulk = Diamond(symbol="Si", latticeconstant=a0) # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) # use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions - #bulk = relax_atoms_cell(bulk, tol=fmax, traj_file=None) - bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=1.0e-4, traj_file=None) + # bulk = relax_atoms_cell(bulk, tol=fmax, traj_file=None) + bulk = relax_config( + bulk, relax_pos=True, relax_cell=True, tol=1.0e-4, traj_file=None + ) else: bulk = model.bulk_reference.copy() bulk.set_calculator(model.calculator) -a0 = bulk.cell[0,0] # get lattice constant from relaxed bulk -bulk = Diamond(symbol="Si", latticeconstant=a0, directions=[[1,-1,0],[0,0,1],[1,1,0]]) +a0 = bulk.cell[0, 0] # get lattice constant from relaxed bulk +bulk = Diamond( + symbol="Si", latticeconstant=a0, directions=[[1, -1, 0], [0, 0, 1], [1, 1, 0]] +) bulk.set_calculator(model.calculator) # set up supercell bulk *= (1, 1, 10) # flip coord system for ASE (precon minim?) c = bulk.get_cell() -t_v = c[0,:].copy() -c[0,:] = c[1,:] -c[1,:] = t_v +t_v = c[0, :].copy() +c[0, :] = c[1, :] +c[1, :] = t_v bulk.set_cell(c) -ase.io.write(sys.stdout, bulk, format='extxyz') +ase.io.write(sys.stdout, bulk, format="extxyz") + def surface_energy(bulk, z_offset): Nat = bulk.get_number_of_atoms() # shift so cut is through shuffle plane - bulk.positions[:,2] += z_offset + bulk.positions[:, 2] += z_offset bulk.wrap() # relax atom positions, holding cell fixed @@ -67,25 +72,35 @@ def surface_energy(bulk, z_offset): # compute surface formation energy as difference of bulk and expanded cell ebulk = bulk.get_potential_energy() - print('bulk cell energy', ebulk) + print("bulk cell energy", ebulk) - bulk.cell[2,2] *= (np.abs(bulk.cell[2,2])+10.0)/np.abs(bulk.cell[2,2]) + bulk.cell[2, 2] *= (np.abs(bulk.cell[2, 2]) + 10.0) / np.abs(bulk.cell[2, 2]) np.random.seed(75) - bulk.positions += (np.random.rand((Nat*3))*0.1).reshape([Nat,3]) - bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=fmax, traj_file="model-"+model.name+"-surface-energy-110-relaxed.opt.xyz") - - eexp = bulk.get_potential_energy() - - ase.io.write(sys.stdout, bulk, format='extxyz') - - print('expanded cell energy', eexp) - e_form = 0.5*(eexp - ebulk) / np.linalg.norm(np.cross(bulk.cell[0,:],bulk.cell[1,:])) - print('relaxed 110 surface formation energy', e_form) + bulk.positions += (np.random.rand((Nat * 3)) * 0.1).reshape([Nat, 3]) + bulk = relax_config( + bulk, + relax_pos=True, + relax_cell=True, + tol=fmax, + traj_file="model-" + model.name + "-surface-energy-110-relaxed.opt.xyz", + ) + + eexp = bulk.get_potential_energy() + + ase.io.write(sys.stdout, bulk, format="extxyz") + + print("expanded cell energy", eexp) + e_form = ( + 0.5 + * (eexp - ebulk) + / np.linalg.norm(np.cross(bulk.cell[0, :], bulk.cell[1, :])) + ) + print("relaxed 110 surface formation energy", e_form) return e_form + # dictionary of computed properties - this is output of this test, to # be compared with other models -properties = {'surface_energy_110_relaxed': - surface_energy(bulk, 1.0) } +properties = {"surface_energy_110_relaxed": surface_energy(bulk, 1.0)} diff --git a/testingframework/tests/Si/surface_Si_diamond_110/test.py b/testingframework/tests/Si/surface_Si_diamond_110/test.py index 03bc79de7..a168a7db3 100644 --- a/testingframework/tests/Si/surface_Si_diamond_110/test.py +++ b/testingframework/tests/Si/surface_Si_diamond_110/test.py @@ -16,50 +16,55 @@ import ase.io, sys # set of utility routines specific this this model/testing framework -#from testingframework.share.utilities import relax_atoms, relax_atoms_cell -from testingframework.share.utilities import relax_config, run_root +# from testingframework.share.utilities import relax_atoms, relax_atoms_cell +from testingframework.share.utilities import relax_config, run_root # the current model import model -a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below -fmax = 0.01 # maximum force following relaxtion [eV/A] +a0 = 5.44 # initial guess at lattice constant, cell will be relaxed below +fmax = 0.01 # maximum force following relaxtion [eV/A] -if not hasattr(model, 'bulk_reference'): +if not hasattr(model, "bulk_reference"): # set up the a - bulk = Diamond(symbol='Si', latticeconstant=a0) + bulk = Diamond(symbol="Si", latticeconstant=a0) # specify that we will use model.calculator to compute forces, energies and stresses bulk.set_calculator(model.calculator) # use one of the routines from testingframework.share.utilities module to relax the initial # unit cell and atomic positions - #bulk = relax_atoms_cell(bulk, tol=fmax, traj_file=None) - bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=1.0e-4, traj_file=None) + # bulk = relax_atoms_cell(bulk, tol=fmax, traj_file=None) + bulk = relax_config( + bulk, relax_pos=True, relax_cell=True, tol=1.0e-4, traj_file=None + ) else: bulk = model.bulk_reference.copy() bulk.set_calculator(model.calculator) -a0 = bulk.cell[0,0] # get lattice constant from relaxed bulk -bulk = Diamond(symbol="Si", latticeconstant=a0, directions=[[1,-1,0],[0,0,1],[1,1,0]]) +a0 = bulk.cell[0, 0] # get lattice constant from relaxed bulk +bulk = Diamond( + symbol="Si", latticeconstant=a0, directions=[[1, -1, 0], [0, 0, 1], [1, 1, 0]] +) bulk.set_calculator(model.calculator) # set up supercell bulk *= (1, 1, 10) # flip coord system for ASE (precon minim?) c = bulk.get_cell() -t_v = c[0,:].copy() -c[0,:] = c[1,:] -c[1,:] = t_v +t_v = c[0, :].copy() +c[0, :] = c[1, :] +c[1, :] = t_v bulk.set_cell(c) -ase.io.write(sys.stdout, bulk, format='extxyz') +ase.io.write(sys.stdout, bulk, format="extxyz") + def surface_energy(bulk, z_offset): Nat = bulk.get_number_of_atoms() # shift so cut is through shuffle plane - bulk.positions[:,2] += z_offset + bulk.positions[:, 2] += z_offset bulk.wrap() # relax atom positions, holding cell fixed @@ -67,28 +72,44 @@ def surface_energy(bulk, z_offset): # compute surface formation energy as difference of bulk and expanded cell ebulk = bulk.get_potential_energy() - print('bulk cell energy', ebulk) + print("bulk cell energy", ebulk) - bulk.cell[2,2] *= (np.abs(bulk.cell[2,2])+10.0)/np.abs(bulk.cell[2,2]) + bulk.cell[2, 2] *= (np.abs(bulk.cell[2, 2]) + 10.0) / np.abs(bulk.cell[2, 2]) np.random.seed(75) - bulk.positions += (np.random.rand((Nat*3))*0.1).reshape([Nat,3]) - bulk = relax_config(bulk, relax_pos=True, relax_cell=True, tol=fmax, traj_file=run_root+"-surface-energy-110-relaxed.opt.xyz") - - eexp = bulk.get_potential_energy() - - ase.io.write(sys.stdout, bulk, format='extxyz') - - print('expanded cell energy', eexp) - e_form = 0.5*(eexp - ebulk) / np.linalg.norm(np.cross(bulk.cell[0,:],bulk.cell[1,:])) - print('relaxed 110 surface formation energy', e_form) + bulk.positions += (np.random.rand((Nat * 3)) * 0.1).reshape([Nat, 3]) + bulk = relax_config( + bulk, + relax_pos=True, + relax_cell=True, + tol=fmax, + traj_file=run_root + "-surface-energy-110-relaxed.opt.xyz", + ) + + eexp = bulk.get_potential_energy() + + ase.io.write(sys.stdout, bulk, format="extxyz") + + print("expanded cell energy", eexp) + e_form = ( + 0.5 + * (eexp - ebulk) + / np.linalg.norm(np.cross(bulk.cell[0, :], bulk.cell[1, :])) + ) + print("relaxed 110 surface formation energy", e_form) return e_form + # dictionary of computed properties - this is output of this test, to # be compared with other models -properties = { "bulk_struct_test" : "bulk_Si_diamond", "Ef" : surface_energy(bulk, 1.0), "dmu" : 0.0, 'filename' : run_root+"-surface-energy-110-relaxed.opt.xyz" } +properties = { + "bulk_struct_test": "bulk_Si_diamond", + "Ef": surface_energy(bulk, 1.0), + "dmu": 0.0, + "filename": run_root + "-surface-energy-110-relaxed.opt.xyz", +} # properties = {'surface_energy_110_relaxed': # surface_energy(bulk, 1.0) } diff --git a/testingframework/tests/SiC/bulk_15R/test.py b/testingframework/tests/SiC/bulk_15R/test.py index 434cc32c9..1ca9d829b 100644 --- a/testingframework/tests/SiC/bulk_15R/test.py +++ b/testingframework/tests/SiC/bulk_15R/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'trigonal') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "trigonal") diff --git a/testingframework/tests/SiC/bulk_19H/test.py b/testingframework/tests/SiC/bulk_19H/test.py index 804856747..812709da4 100644 --- a/testingframework/tests/SiC/bulk_19H/test.py +++ b/testingframework/tests/SiC/bulk_19H/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'hexagonal') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "hexagonal") diff --git a/testingframework/tests/SiC/bulk_2H/test.py b/testingframework/tests/SiC/bulk_2H/test.py index 804856747..812709da4 100644 --- a/testingframework/tests/SiC/bulk_2H/test.py +++ b/testingframework/tests/SiC/bulk_2H/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'hexagonal') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "hexagonal") diff --git a/testingframework/tests/SiC/bulk_3C/test.py b/testingframework/tests/SiC/bulk_3C/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/SiC/bulk_3C/test.py +++ b/testingframework/tests/SiC/bulk_3C/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/SiC/bulk_4H/test.py b/testingframework/tests/SiC/bulk_4H/test.py index 804856747..812709da4 100644 --- a/testingframework/tests/SiC/bulk_4H/test.py +++ b/testingframework/tests/SiC/bulk_4H/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'hexagonal') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "hexagonal") diff --git a/testingframework/tests/SiC/bulk_6H/test.py b/testingframework/tests/SiC/bulk_6H/test.py index 1c373781b..e3ba672f2 100644 --- a/testingframework/tests/SiC/bulk_6H/test.py +++ b/testingframework/tests/SiC/bulk_6H/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'hexagonal')#, method='sd2') - for Brenner # To be fixed soon +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "hexagonal" +) # , method='sd2') - for Brenner # To be fixed soon diff --git a/testingframework/tests/SiC/bulk_cesiumchloride/test.py b/testingframework/tests/SiC/bulk_cesiumchloride/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/SiC/bulk_cesiumchloride/test.py +++ b/testingframework/tests/SiC/bulk_cesiumchloride/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/SiC/bulk_rocksalt/test.py b/testingframework/tests/SiC/bulk_rocksalt/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/SiC/bulk_rocksalt/test.py +++ b/testingframework/tests/SiC/bulk_rocksalt/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/Ti/bulk_Ti_bcc/test.py b/testingframework/tests/Ti/bulk_Ti_bcc/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/Ti/bulk_Ti_bcc/test.py +++ b/testingframework/tests/Ti/bulk_Ti_bcc/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/Ti/bulk_Ti_hcp/test.py b/testingframework/tests/Ti/bulk_Ti_hcp/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/Ti/bulk_Ti_hcp/test.py +++ b/testingframework/tests/Ti/bulk_Ti_hcp/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/Ti/bulk_Ti_omega/test.py b/testingframework/tests/Ti/bulk_Ti_omega/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/Ti/bulk_Ti_omega/test.py +++ b/testingframework/tests/Ti/bulk_Ti_omega/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/test.py b/testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/test.py index 6b6ccb3d6..2b45996a3 100644 --- a/testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/test.py +++ b/testingframework/tests/Ti/point_defect_Ti_hcp_vacancy/test.py @@ -1,3 +1,5 @@ import os.path, vacancy -properties = vacancy.do_all_vacancies(os.path.abspath(os.path.dirname(__file__)), nn_cutoff=3.5) +properties = vacancy.do_all_vacancies( + os.path.abspath(os.path.dirname(__file__)), nn_cutoff=3.5 +) diff --git a/testingframework/tests/TiAl/bulk_Al_fcc/test.py b/testingframework/tests/TiAl/bulk_Al_fcc/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/TiAl/bulk_Al_fcc/test.py +++ b/testingframework/tests/TiAl/bulk_Al_fcc/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/TiAl/bulk_Ti3Al/test.py b/testingframework/tests/TiAl/bulk_Ti3Al/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/TiAl/bulk_Ti3Al/test.py +++ b/testingframework/tests/TiAl/bulk_Ti3Al/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/TiAl/bulk_TiAl/test.py b/testingframework/tests/TiAl/bulk_TiAl/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/TiAl/bulk_TiAl/test.py +++ b/testingframework/tests/TiAl/bulk_TiAl/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/TiAl/bulk_TiAl3/test.py b/testingframework/tests/TiAl/bulk_TiAl3/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/TiAl/bulk_TiAl3/test.py +++ b/testingframework/tests/TiAl/bulk_TiAl3/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/TiAl/bulk_Ti_bcc/test.py b/testingframework/tests/TiAl/bulk_Ti_bcc/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/TiAl/bulk_Ti_bcc/test.py +++ b/testingframework/tests/TiAl/bulk_Ti_bcc/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/TiAl/bulk_Ti_hcp/test.py b/testingframework/tests/TiAl/bulk_Ti_hcp/test.py index 7069e382d..c27695a64 100644 --- a/testingframework/tests/TiAl/bulk_Ti_hcp/test.py +++ b/testingframework/tests/TiAl/bulk_Ti_hcp/test.py @@ -1,3 +1,5 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'tetragonal') +properties = lattice.do_lattice( + os.path.abspath(os.path.dirname(__file__)), "tetragonal" +) diff --git a/testingframework/tests/TiAlV/bulk_TiAlV_bcc/test.py b/testingframework/tests/TiAlV/bulk_TiAlV_bcc/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/TiAlV/bulk_TiAlV_bcc/test.py +++ b/testingframework/tests/TiAlV/bulk_TiAlV_bcc/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/TiAlV/bulk_TiAlV_hcp/test.py b/testingframework/tests/TiAlV/bulk_TiAlV_hcp/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/TiAlV/bulk_TiAlV_hcp/test.py +++ b/testingframework/tests/TiAlV/bulk_TiAlV_hcp/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/testingframework/tests/V/bulk_V_bcc/test.py b/testingframework/tests/V/bulk_V_bcc/test.py index 5539f31c5..6688d2917 100644 --- a/testingframework/tests/V/bulk_V_bcc/test.py +++ b/testingframework/tests/V/bulk_V_bcc/test.py @@ -1,3 +1,3 @@ import os.path, lattice -properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), 'cubic') +properties = lattice.do_lattice(os.path.abspath(os.path.dirname(__file__)), "cubic") diff --git a/version.py b/version.py index e92dbbbcc..4b0d124d5 100644 --- a/version.py +++ b/version.py @@ -1 +1 @@ -__version__ = '0.1dev' +__version__ = "0.1dev"