modernized CI workflow #216
Workflow file for this run
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: CI | |
| on: | |
| # run every Sunday at 4:44 UTC | |
| schedule: | |
| - cron: "44 4 * * 0" | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| concurrency: | |
| group: "${{ github.ref }}-${{ github.head_ref }}" | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macOS-latest] | |
| python-version: ["2.7", "3.6", "3.7", "3.8", "3.9", "3.10", "3.11"] | |
| gromacs-version: ["2021.1"] | |
| # Test other GROMACS versions selectively on a recent Python. | |
| # On macOS only test one GROMACS version and two Python versions | |
| # to keep the testing matrix manageable. | |
| exclude: | |
| - os: macOS-latest | |
| python-version: "3.6" | |
| - os: macOS-latest | |
| python-version: "3.7" | |
| - os: macOS-latest | |
| python-version: "3.8" | |
| - os: macOS-latest | |
| python-version: "3.9" | |
| - os: macOS-latest | |
| python-version: "3.10" | |
| include: | |
| - os: ubuntu-latest | |
| python-version: "2.7" | |
| gromacs-version: "4.6.5" | |
| - os: ubuntu-latest | |
| python-version: "3.10" | |
| gromacs-version: "4.6.5" | |
| - os: ubuntu-latest | |
| python-version: "3.10" | |
| gromacs-version: "2018.6" | |
| - os: ubuntu-latest | |
| python-version: "3.10" | |
| gromacs-version: "2019.1" | |
| - os: ubuntu-latest | |
| python-version: "3.10" | |
| gromacs-version: "2020.6" | |
| - os: ubuntu-latest | |
| python-version: "3.10" | |
| gromacs-version: "2022.4" | |
| env: | |
| MPLBACKEND: agg | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: micromamba environment and package installation (Python ${{ matrix.python-version }}) | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: ci/conda-envs/test_env.yaml | |
| condarc: | | |
| channels: | |
| - conda-forge | |
| - bioconda | |
| channel_priority: flexible | |
| cache-downloads: true | |
| cache-environment: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Python version information ${{ matrix.python-version }} | |
| run: | | |
| python -c "import sys; print(sys.version)" | |
| - name: micromamba environment information | |
| run: | | |
| micromamba info | |
| micromamba list | |
| - name: Install pytest and plugins | |
| run: | | |
| micromamba install pytest pytest-pep8 pytest-cov codecov | |
| - name: Install GROMACS (${{ matrix.gromacs-version }}) | |
| run: | | |
| micromamba install 'gromacs==${{ matrix.gromacs-version }}' pocl | |
| - name: Install package (with no dependencies) | |
| run: | | |
| python -m pip install --no-deps . | |
| - name: Run tests | |
| run: | | |
| pytest -v --disable-pytest-warnings --durations=20 --low-performance --cov=gromacs --cov-report=xml --color=yes ./tests | |
| - name: Codecov | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} | |
| file: ./coverage.xml | |
| fail_ci_if_error: false |