CI #2019
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: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| # Nightly tests run on master by default: | |
| # Scheduled workflows run on the latest commit on the default or base branch. | |
| # (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule) | |
| - cron: "0 0 * * *" | |
| concurrency: | |
| group: "${{ github.workflow }}-${{ github.ref }}" | |
| cancel-in-progress: true | |
| jobs: | |
| test: | |
| name: ${{ matrix.os }}, py-${{ matrix.python-version }}, OpenMM-${{ matrix.openmm }}, pymbar-${{ matrix.pymbar-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.9", "3.10"] | |
| openmm: ["7.7", "8.0"] | |
| os: [macOS-latest, ubuntu-latest] | |
| pymbar-version: ["4"] | |
| include: | |
| # Test openmm dev build on newest python + linux | |
| - openmm: "dev" | |
| python-version: "3.10" | |
| os: ubuntu-latest | |
| pymbar-version: "4" | |
| # Test newest python, openmm, and pymbar we support on windows | |
| - openmm: "8.0" | |
| python-version: "3.10" | |
| os: windows-latest | |
| pymbar-version: "4" | |
| # Have one job test pymbar 3 support | |
| - openmm: "8.0" | |
| python-version: "3.10" | |
| os: ubuntu-latest | |
| pymbar-version: "3" | |
| exclude: | |
| # There are no py 3.10 builds of openmm 7.7 | |
| - openmm: "7.7" | |
| python-version: "3.10" | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Setup micromamba for openmm dev | |
| uses: mamba-org/provision-with-micromamba@main | |
| if: ${{ matrix.openmm == 'dev' }} | |
| with: | |
| channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_dev/linux-64,conda-forge | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| channel-priority: flexible | |
| environment-name: openmmtools-test | |
| extra-specs: | | |
| python==${{ matrix.python-version }} | |
| openmm==8.0.0dev3 | |
| pymbar==${{ matrix.pymbar-version }}.* | |
| - name: Setup micromamba | |
| uses: mamba-org/provision-with-micromamba@main | |
| if: ${{ matrix.openmm != 'dev' }} | |
| with: | |
| channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| channel-priority: strict | |
| environment-name: openmmtools-test | |
| extra-specs: | | |
| python==${{ matrix.python-version }} | |
| openmm==${{ matrix.openmm }} | |
| pymbar==${{ matrix.pymbar-version }}.* | |
| - name: Install package | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install . --no-deps | |
| micromamba list | |
| micromamba info | |
| - name: Run tests | |
| shell: bash -l {0} | |
| run: | | |
| # pytest -v --cov=openmmtools --cov-report=xml --color=yes openmmtools/tests/ | |
| nosetests openmmtools/tests --nocapture --cover-tests --with-coverage --cover-package=openmmtools --cover-xml --cover-xml-file=coverage.xml --verbosity=2 --with-timer --with-doctest -a '!slow' | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-openmm-${{ matrix.openmm }} |