[pre-commit.ci] pre-commit autoupdate #169
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| name: ase-fleur | |
| on: [push, pull_request, workflow_dispatch, workflow_call] | |
| jobs: | |
| linting: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| max-parallel: 4 | |
| matrix: | |
| python-version: [3.8] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| with: | |
| fetch-depth: 0 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| pip install git+https://gitlab.com/ase/ase.git@master | |
| pip install -e .[pre-commit,testing] | |
| - name: Run pre-commit | |
| run: | | |
| pre-commit run --all-files || (git status --short; git diff ; exit 1) | |
| tests: | |
| strategy: | |
| max-parallel: 20 | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.7","3.8","3.9","3.10","3.11"] | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| pip install git+https://gitlab.com/ase/ase.git@master | |
| pip install -e .[testing] | |
| - name: pytest | |
| run: | | |
| pytest | |
| - name: Upload to Codecov | |
| uses: codecov/codecov-action@v3 | |
| calulator-test: | |
| name: Test Fleur Calculator | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.8",] | |
| fleur-version: ["6.0"] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install dependencies | |
| run: | | |
| pip install git+https://gitlab.com/ase/ase.git@master | |
| pip install -e .[testing] | |
| - name: Setup Conda | |
| uses: s-weigand/setup-conda@v1 | |
| with: | |
| conda-channels: conda-forge | |
| update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install mamba | |
| run: | | |
| conda --version | |
| conda install mamba | |
| - name: Install Fleur code from conda | |
| run: | | |
| mamba install fleur=${{ matrix.fleur-version }} | |
| fleur_MPI -h | |
| inpgen -h | |
| - name: pytest | |
| run: | | |
| mkdir -p ~/.config/ase | |
| cp test-files/ase_test.conf ~/.config/ase/ase.conf | |
| pytest --calculator | |
| - name: Upload to Codecov | |
| uses: codecov/codecov-action@v3 |