Merge pull request #125 from openkinome/docs #882
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "master" | |
| - "maintenance/.+" | |
| pull_request: | |
| branches: | |
| - "master" | |
| - "maintenance/.+" | |
| schedule: | |
| # Run a cron job once weekly | |
| - cron: "0 0 * * 0" | |
| workflow_dispatch: | |
| jobs: | |
| test: | |
| name: ${{ matrix.name }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - name: Linux, Python 3.9 | |
| os: ubuntu-latest | |
| python-version: "3.9" | |
| conda-installer: https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-Linux-x86_64.sh | |
| - name: Linux, Python 3.10 | |
| os: ubuntu-latest | |
| python-version: "3.9" | |
| conda-installer: https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-Linux-x86_64.sh | |
| - name: MacOS, Python 3.9 | |
| os: macOS-latest | |
| python-version: "3.9" | |
| conda-installer: https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-MacOSX-x86_64.sh | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| MODELLER_LICENSE: ${{ secrets.MODELLER_LICENSE }} | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| installer-url: ${{ matrix.conda-installer }} | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: test | |
| channel-priority: true | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| auto-activate-base: false | |
| use-mamba: true | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Environment Information | |
| shell: bash -l {0} | |
| run: | | |
| conda info --all | |
| conda list | |
| mamba --version | |
| - name: Decrypt and check OE license | |
| shell: bash -l {0} | |
| env: | |
| OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} | |
| run: | | |
| echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} | |
| python -c "import openeye; assert openeye.OEChemIsLicensed()" | |
| - name: Install package | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install --no-deps . | |
| - name: Run tests | |
| shell: bash -l {0} | |
| run: | | |
| pytest -v -n auto --dist load --cov=kinoml --cov-report=xml --color=yes -k "not read_electron_density" kinoml/tests/ | |
| - name: Run notebooks | |
| shell: bash -l {0} | |
| run: | | |
| pytest -v -n auto --dist loadscope --nbval-lax -k "not Schrodinger_structural_featurizer.ipynb" examples/*.ipynb | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v1 | |
| if: always() | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./coverage.xml | |
| flags: unittests | |
| yml: ./.codecov.yml |