CI #1978
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * *" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, Toolkit ${{ matrix.toolkit }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: | |
| - "3.10" | |
| - "3.11" | |
| - "3.12" | |
| os: | |
| - ubuntu-latest | |
| - macos-latest | |
| toolkit: | |
| - true | |
| - false | |
| env: | |
| PYTEST_ARGS: -v -nauto --cov=openforcefields --cov-config=setup.cfg --cov-append --cov-report=xml | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install dependencies | |
| if: ${{ matrix.toolkit == true }} | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install dependencies | |
| if: ${{ matrix.toolkit == false }} | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/test_no_toolkit.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install package | |
| run: | | |
| python -m pip install -e . | |
| - name: Run water model tests | |
| if: ${{ matrix.toolkit == true }} | |
| run: | | |
| pytest $PYTEST_ARGS openforcefields/tests/test_water_models.py | |
| - name: Run unit tests | |
| run: | | |
| pytest $PYTEST_ARGS openforcefields/tests/test_openforcefields.py | |
| - name: Regenerate water models | |
| if: ${{ matrix.toolkit == true }} | |
| run: | | |
| python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_opc | |
| python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_opc3 | |
| python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_fb3 | |
| python scripts/get_ion_nb_params_from_ambertools_frcmod.py $AMBERHOME/dat/leap/parm/frcmod.ionslm_126_fb4 | |
| ls scripts/write_*.py | xargs -n 1 -P 3 python | |
| pre-commit run --all-files && git add openforcefields/offxml | |
| - name: Error out if any OFFXML files changed | |
| if: ${{ matrix.toolkit == true }} | |
| run: | | |
| if test "$( git diff openforcefields/offxml/ | wc | awk '{print $1}' )" -gt 0 | |
| then | |
| echo 'The following changes in OFFXML files were detected:' | |
| git diff openforcefields/offxml/ | |
| exit 1 | |
| else | |
| echo 'no files differ' | |
| fi | |
| - name: Codecov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./coverage.xml | |
| fail_ci_if_error: false |