Add unittests for pyiron_atomistics (#1)

* Add unittests

* Add setuptools

* Test with latest pyiron_atomistics version

* fix version

* black fix

* extend integration tests

* fixes for LAMMPS

* fix pyiron_atomistics version

* debug sphinx tests

* more debugging

* next try

* more fixes

* final value

* test different pyiron_atomistics versions

* Only two pyiron_atomistics versions are currently supported

* Remove unused class

Author: jan-janssen

.ci_support/environment-mini.yml

@@ -0,0 +1,5 @@
+channels:
+- conda-forge
+dependencies:
+- h5io_browser =0.1.2
+- pint =0.24.3

.ci_support/environment-pyiron-atomistics-0-6-12.yml

@@ -0,0 +1,9 @@
+channels:
+- conda-forge
+dependencies:
+- jupyter
+- papermill
+- pyiron-data =0.0.30
+- pyiron_atomistics =0.6.12
+- lammps =2024.02.07=*_openmpi_*
+- sphinxdft =3.1

.ci_support/environment-pyiron-atomistics-0-6-13.yml

@@ -0,0 +1,9 @@
+channels:
+- conda-forge
+dependencies:
+- jupyter
+- papermill
+- pyiron-data =0.0.30
+- pyiron_atomistics =0.6.13
+- lammps =2024.02.07=*_openmpi_*
+- sphinxdft =3.1

.github/workflows/minimal.yml

@@ -0,0 +1,29 @@
+name: Minimal pyiron_atomistics 0.6.13
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-mini.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests

.github/workflows/pyiron_atomistics_tests_0_6_12.yml

@@ -0,0 +1,29 @@
+name: Tests for pyiron_atomistics 0.6.12
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-pyiron-atomistics-0-6-12.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests

.github/workflows/pyiron_atomistics_tests_0_6_13.yml

@@ -0,0 +1,29 @@
+name: Tests for pyiron_atomistics 0.6.13
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.12"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-pyiron-atomistics-0-6-13.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
+        pip install versioneer[toml]==0.29
+        pip install . --no-deps --no-build-isolation
+        python -m unittest discover tests

pyiron_dataclasses/__init__.py

@@ -0,0 +1,5 @@
+# Internal init
+from ._version import get_versions
+
+# Set version of pyiron_base
+__version__ = get_versions()["version"]