Update forcefield_water_test.py #1020
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| name: CI-CD | |
| on: [push] | |
| jobs: | |
| build-linux: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| max-parallel: 5 | |
| matrix: | |
| python-version: ['3.10', '3.11', '3.12'] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Add conda to system path | |
| run: | | |
| echo $CONDA/bin >> $GITHUB_PATH | |
| - name: Install dependencies | |
| run: | | |
| conda install -y python=${{ matrix.python-version }} | |
| conda env update --file environment.yml --name base | |
| - name: Install package and its entry points | |
| run: | | |
| pip install . | |
| - name: Install linter and formatter | |
| run: | | |
| python -m pip install shyaml flake8 black black-nb flake8-nb | |
| - name: Run black formatter | |
| run: | | |
| black -l 99 . | |
| - name: Install pytest and run tests | |
| run: | | |
| pip install pytest pytest-cov coverage | |
| if [ "${{ matrix.python-version }}" = "3.12" ]; then | |
| coverage run -m pytest openmmdl/tests/ | |
| coverage xml | |
| coverage report | |
| else | |
| pytest openmmdl/tests/ | |
| fi | |
| - name: Upload coverage reports to Codecov | |
| if: matrix.python-version == '3.12' | |
| uses: codecov/[email protected] | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} |