Install openeye toolkit #2
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| name: BLUES GitHub Actions | |
| on: | |
| push: | |
| branches: | |
| - "**" # trigger on push to any branch | |
| pull_request: | |
| branches: | |
| - "**" # trigger on PR to any branch | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.10"] | |
| # solver: ["libmamba"] | |
| 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/setup-micromamba | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| condarc: | | |
| channels: | |
| - conda-forge | |
| - defaults | |
| - omnia | |
| - name: Install package | |
| # conda setup requires this special shell | |
| shell: bash -l {0} | |
| run: | | |
| python setup.py sdist | |
| pip install dist/* | |
| - name: Run tests | |
| # conda setup requires this special shell | |
| shell: bash -l {0} | |
| run: | | |
| pytest -v --cov=blues --cov-report=xml --color=yes blues/tests/test_propane.py blues/tests/test_randomrotation.py blues/tests/test_sidechain.py blues/tests/test_randomrotation.py blues/tests/test_watertranslation.py | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v4 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} |