Bump actions/checkout from 3 to 4 #674
Workflow file for this run
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| name: Tests | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| workflow_dispatch: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash | |
| env: | |
| CP2K_DATA_DIR: "${{ github.workspace }}/cp2k/data" | |
| PY_COLORS: "1" | |
| jobs: | |
| Test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macos-latest, ubuntu-latest] | |
| version: ['3.8', '3.9', '3.10', '3.11'] | |
| special: [''] | |
| include: | |
| - os: ubuntu-latest | |
| special: ['pre-release'] | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: ['no optional'] | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: ['CP2K', '6.1', 'ssmp'] | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: ['CP2K', '7.1', 'ssmp'] | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: ['CP2K', '8.2', 'ssmp'] | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: ['CP2K', '9.1', 'ssmp'] | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: ['CP2K', '2022.1', 'ssmp'] | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: ['CP2K', '2023.1', 'ssmp'] | |
| version: '3.11' | |
| - os: macos-latest | |
| special: ['CP2K', '2023.1', 'ssmp'] | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: ['CP2K', '2023.1', 'psmp'] | |
| version: '3.11' | |
| - os: macos-latest | |
| special: ['CP2K', '2023.1', 'psmp'] | |
| version: '3.11' | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Install cp2k | |
| if: matrix.special[0] == 'CP2K' | |
| run: bash scripts/download_cp2k.sh x86_64 ${{ matrix.special[1] }} ${{ matrix.os }} ${{ matrix.special[2] }} | |
| - name: Info CP2K | |
| if: matrix.special[0] == 'CP2K' | |
| run: cp2k.${{ matrix.special[2] }} --version | |
| - name: Info MPI | |
| if: matrix.special[2] == 'psmp' | |
| run: mpirun --version | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.version }} | |
| - name: Install dependencies | |
| run: | | |
| pip install --upgrade pip | |
| case "${{ matrix.special[0] }}" in | |
| "pre-release") | |
| pip install --pre -e .[test] --upgrade --force-reinstall | |
| pip install git+https://github.com/NLeSC/noodles@master --upgrade | |
| ;; | |
| "no optional") | |
| pip install -e .[test-no-optional] | |
| ;; | |
| *) | |
| pip install -e .[test] | |
| ;; | |
| esac | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Installed packages | |
| run: pip list | |
| - name: Test with pytest | |
| run: | | |
| case "${{ matrix.special[0] }}" in | |
| "no optional") | |
| pytest -m 'not (slow or long)' test ;; | |
| "CP2K") | |
| if [[ "${{ matrix.special[2] }}" == 'psmp' ]]; then | |
| export QMFLOWS_CP2K_COMMAND='mpirun cp2k.psmp' | |
| fi | |
| if [[ "${{ matrix.os }}" == 'macos-latest' ]]; then | |
| export VECLIB_MAXIMUM_THREADS=1 | |
| fi | |
| pytest -m '(slow or long)' ;; | |
| *) | |
| pytest -m 'not (slow or long)' ;; | |
| esac | |
| - uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./coverage.xml | |
| name: codecov-umbrella | |
| Linting: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: '3.x' | |
| - name: Install linters | |
| run: pip install .[lint] | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Installed packages | |
| run: pip list | |
| - name: Run flake8 | |
| run: flake8 src test conftest.py | |
| - name: Run pydocstyle | |
| run: pydocstyle src | |
| - name: Run mypy | |
| run: mypy src | |
| continue-on-error: true |