Fixes bug in effective mass calculation (#98) #457
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| name: Linux | |
| on: | |
| # GitHub has started calling new repo's first branch "main" https://github.com/github/renaming | |
| # The cookiecutter uses the "--initial-branch" flag when it runs git-init | |
| 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 }}, OpenMM ${{ matrix.openmm-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| include: | |
| - os: ubuntu-latest | |
| python-version: "3.11" | |
| openmm-version: "8.1" | |
| - os: ubuntu-latest | |
| python-version: "3.10" | |
| openmm-version: "8.0" | |
| - os: ubuntu-latest | |
| python-version: "3.9" | |
| openmm-version: "7.7" | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| environment-name: test | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| openmm=${{ matrix.openmm-version }} | |
| - name: Install package | |
| # conda setup requires this special shell | |
| shell: bash -l {0} | |
| run: | | |
| if ! [[ "${{ matrix.openmm-version }}" < "8.1" ]]; then | |
| micromamba install -y -c mdtools openmm-cpp-forces | |
| fi | |
| python -m pip install . --no-deps | |
| micromamba list | |
| - name: Run tests | |
| # conda setup requires this special shell | |
| shell: bash -l {0} | |
| run: | | |
| pytest | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v1 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} |