diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 842eebe4..bc463d6b 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -20,7 +20,7 @@ jobs: - name: Setup Mambaforge uses: conda-incubator/setup-miniconda@v3 with: - python-version: "3.11" + python-version: "3.12" miniforge-version: latest condarc-file: .condarc environment-file: environment.yml diff --git a/base/environment.yml b/base/environment.yml index 4366b44b..1b84eb53 100644 --- a/base/environment.yml +++ b/base/environment.yml @@ -1,7 +1,7 @@ channels: -- conda-forge -- nodefaults + - conda-forge + - nodefaults dependencies: -- pyiron_base =0.15.1 -- git =2.46.0 -- mkl =2023.2.0 + - git =2.51.0 + - mkl =2024.2.2 # [linux] + - pyiron_base =0.15.4 diff --git a/md/environment.yml b/md/environment.yml index 1050756f..2faf72be 100644 --- a/md/environment.yml +++ b/md/environment.yml @@ -1,10 +1,9 @@ channels: -- conda-forge -- nodefaults + - conda-forge + - nodefaults dependencies: -- pyiron =0.5.2 -- pyiron_atomistics =0.7.20 -- pyiron-data =0.0.30 -- nglview =3.1.4 -- lammps =2023.08.02=*openmpi* -- openkim-models =2021.01.28 + - lammps =2024.08.29=*openmpi* # [unix] + - nglview =3.1.4 + - pyiron =0.5.2 + - pyiron-data =0.0.30 + - pyiron_atomistics =0.8.1 diff --git a/mpie_cmti/environment.yml b/mpie_cmti/environment.yml index 9f99ff17..48f30fd3 100644 --- a/mpie_cmti/environment.yml +++ b/mpie_cmti/environment.yml @@ -1,49 +1,68 @@ +name: base channels: -- conda-forge -- nodefaults + - conda-forge + - nodefaults dependencies: -- aimsgb =1.1.1 -- atomicrex =1.0.4 -- bader =1.0.5 -- bokeh =3.8.0 -- calphy =1.4.3 -- fitsnap3 =3.1.0.4 -- flux-core =0.64.0 -- git =2.46.0 -- gpaw =24.6.0=*openmpi* -- gpaw-data =0.9.20000 -- jupyter-server-proxy =4.4.0 -- jupyterhub =5.2.1 -- lammps =2023.08.02=*openmpi* -- llama-index =0.14.4 -- matgl =1.1.2 -- maxvolpy =0.3.8 -- nbgitpuller =1.2.2 -- netcdf4 =1.7.2 -- nglview =3.1.4 -- mkl =2023.2.0 -- mlip =3.0 -- numba =0.60.0 -- openkim-models =2021.01.28 -- psycopg2 =2.9.9 -- pyiron =0.5.2 -- pyiron-data =0.0.30 -- pyiron_atomistics =0.7.20 -- pyiron_base =0.15.1 -- pyiron_contrib =0.1.19 -- pyiron_potentialfit =0.3.12 -- pyiron_workflow =0.13.3 -- pyiron_gui =0.0.12 -- pyironflow =0.0.20 -- python-ace =0.3.0 -- pytorch =2.1.2 -- pyxtal =1.0.9 -- runner =1.3 -- sphinxdft =3.1 -- sqsgenerator =0.3 -- structdbrest =0.0.1 -- sysroot_linux-64 =2.17 -- tensorflow =2.17.0 -- dscribe =2.1.2 -- landau =1.4 -- backports.tarfile + - ase =3.26.0 + - assyst =0.8.0 # [unix] + - atomistics =0.3.0 + - black =25.1.0 + - calphy =1.4.3 # [unix] + - conda =25.7.0 + - conda-smithy =3.52.2 + - coverage =7.10.7 + - custodian =2025.8.13 + - dynaphopy =1.18.0 # [unix] + - executorlib =1.7.1 + - ffmpeg =7.1.1 # [unix] + - flux-core =0.64.0 # [linux] + - flux-sched =0.38.0 # [linux] + - git =2.51.0 + - git-filter-repo =2.38.0 + - gmailsorter =0.1.3 + - grace-tensorpotential =0.5.3 # [unix] + - graphviz =12.0.0 + - grayskull =2.9.1 + - gunicorn =23.0.0 # [unix] + - h5io =0.2.5 + - h5io_browser =0.2.3 + - iprpy-data =2023.07.25 + - jupyterlab =4.4.9 + - lammps =2024.08.29=*openmpi* # [unix] + - landau =1.4 + - langchain =0.3.27 + - langchain-anthropic =0.3.22 + - langchain-experimental =0.3.4 + - langchain-openai =0.3.35 + - lxml =5.4.0 + - mamba =2.2.0 + - matplotlib-base =3.10.6 + - mkl =2024.2.2 # [linux] + - mpi4py =4.1.0 + - mypy =1.18.2 + - nglview =3.1.4 + - pre-commit =4.3.0 + - psycopg2 =2.9.10 + - pyauthenticator =0.2.1 # [unix] + - pygraphviz =1.14 + - pyiron =0.5.2 + - pyiron-data =0.0.30 + - pyiron_atomistics =0.8.1 + - pyiron_base =0.15.4 + - pyiron_snippets =1.0.1 + - pylammpsmpi =0.3.3 + - pymace =0.3.14 # [unix] + - pymov2gif =0.0.2 # [unix] + - pysqa =0.3.2 + - python =3.12.10 + - python-ace =0.3.1 # [unix] + - python-ternary =1.0.8 + - pytorch =2.5.1 # [unix] + - pyxtal =1.1.1 + - qe =7.5 # [unix64] + - seaborn =0.13.2 + - sphinxdft =3.1 # [linux] + - sqsgenerator =0.3 + - sysroot_linux-64 =2.17 # [linux] + - tensorflow =2.18.0 # [unix] + - wget =1.21.4 # [unix] diff --git a/potentialworkshop/environment.yml b/potentialworkshop/environment.yml index cd0c27d3..1dcad8e0 100644 --- a/potentialworkshop/environment.yml +++ b/potentialworkshop/environment.yml @@ -1,12 +1,7 @@ channels: -- conda-forge -- nodefaults + - conda-forge + - nodefaults dependencies: -- atomicrex =1.0.3 -- runner =1.2 -- structdbrest =0.0.1 -- pyiron_potentialfit =0.3.7 -- nbgitpuller =1.2.2 -- python-ace =0.3.0 -- calphy =1.4.3 -- pyxtal =1.0.9 + - calphy =1.4.3 # [unix] + - python-ace =0.3.1 # [unix] + - pyxtal =1.1.1 diff --git a/pyiron/environment.yml b/pyiron/environment.yml index 41862185..26729262 100644 --- a/pyiron/environment.yml +++ b/pyiron/environment.yml @@ -1,7 +1,6 @@ channels: -- conda-forge -- nodefaults + - conda-forge + - nodefaults dependencies: -- sphinxdft =3.1 -- gpaw =24.6.0=*openmpi* -- gpaw-data = 0.9.20000 + - sphinxdft =3.1 # [linux] + - gpaw =25.7.0=*openmpi*