CI #244
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| 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" | |
| # This will cancel the workflow if we make another push, | |
| # we want this so that if we make 3 commits, we only | |
| # run our workflow on the last commit, instead of running | |
| # it 3 times. | |
| concurrency: | |
| group: "${{ github.workflow }}-${{ github.ref }}" | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| # This shell command is a safer default so if bash hits | |
| # and error, it will stop | |
| shell: bash -leo pipefail {0} | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| # We want every job in our matrix to run, so we don't | |
| # want to fail fast | |
| fail-fast: false | |
| matrix: | |
| # We don't really support windows so we don't need | |
| # to test it | |
| os: [macOS-latest, ubuntu-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| # More info on options: https://github.com/marketplace/actions/provision-with-micromamba | |
| - name: "Setup Micromamba" | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| #environment-file: devtools/conda-envs/test_env.yaml | |
| environment-file: environment.yml | |
| environment-name: openfe_gromacs | |
| cache-environment: true | |
| cache-downloads: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| init-shell: bash | |
| - name: Install gmxapi | |
| run: | | |
| # gmxapi needs to be pointed to where gromacs lives | |
| # we also need to tell it where to find our compilers | |
| export CMAKE_ARGS="-Dgmxapi_ROOT=$CONDA_PREFIX -C $CONDA_PREFIX/share/cmake/gromacs/gromacs-hints.cmake -DCMAKE_CXX_COMPILER=$CXX -DCMAKE_C_COMPILER=$CC" | |
| pip install gmxapi | |
| - name: Install package | |
| run: python -m pip install . --no-deps | |
| - name: Run tests | |
| run: | | |
| pytest -n logical -v --cov=openfe_gromacs --cov-report=xml --color=yes openfe_gromacs/tests/ | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v3 | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
| 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 }} |