[pre-commit.ci] pre-commit autoupdate #180
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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 |