GromacsMDSetupUnit #42
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: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| # Weekly tests run on main 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 * * 0" | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [macOS-latest, ubuntu-latest, windows-latest] | |
| python-version: [3.9, "3.10", "3.11"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| # More info on options: https://github.com/marketplace/actions/provision-with-micromamba | |
| - uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| environment-name: test | |
| channels: conda-forge,defaults | |
| extra-specs: | | |
| python=${{ matrix.python-version }} | |
| - name: "Install GUFE from main@HEAD" | |
| run: python -m pip install --no-deps git+https://github.com/OpenFreeEnergy/gufe@main | |
| - name: Install package | |
| # conda setup requires this special shell | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install . --no-deps | |
| micromamba list | |
| - name: Run tests | |
| # conda setup requires this special shell | |
| shell: bash -l {0} | |
| run: | | |
| pytest -v --cov=openfe_gromacs --cov-report=xml --color=yes openfe_gromacs/tests/ | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v3 | |
| if: ${{ github.event != 'schedule' }} # Don't upload results on scheduled runs | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} |