CI #1078
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| name: CI | |
| on: | |
| pull_request: | |
| branches: | |
| - "master" | |
| schedule: | |
| # nightly tests | |
| - cron: "0 0 * * *" | |
| push: | |
| branches: | |
| - master | |
| jobs: | |
| test: | |
| name: Test on ${{ matrix.cfg.os }}, Python ${{ matrix.cfg.python-version }}, OpenMM ${{ matrix.cfg.openmm }} | |
| runs-on: ${{ matrix.cfg.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - { os: ubuntu-latest, python-version: 3.7, docs: true, openmm: latest } | |
| - { os: macos-latest, python-version: 3.7, docs: true, openmm: latest } | |
| - { os: ubuntu-latest, python-version: 3.8, docs: false, openmm: latest } | |
| - { os: ubuntu-latest, python-version: 3.7, docs: false, openmm: nightly } | |
| - { os: ubuntu-latest, python-version: 3.8, docs: false, openmm: nightly } | |
| - { os: ubuntu-latest, python-version: 3.7, docs: false, openmm: conda-forge } | |
| - { os: ubuntu-latest, python-version: 3.8, docs: false, openmm: conda-forge } | |
| env: | |
| OPENMM: ${{ matrix.cfg.openmm }} | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| PACKAGENAME: yank | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| # More info on options: https://github.com/conda-incubator/setup-miniconda | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.cfg.python-version }} | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| activate-environment: test | |
| auto-update-conda: true | |
| auto-activate-base: false | |
| show-channel-urls: true | |
| - name: Refine test environment | |
| shell: bash -l {0} | |
| run: | | |
| case ${{ matrix.cfg.openmm }} in | |
| latest) | |
| echo "Using latest release OpenMM." | |
| conda install --quiet -c omnia openmm;; | |
| rc) | |
| echo "Using OpenMM rc" | |
| conda install --quiet -c omnia/label/rc openmm;; | |
| beta) | |
| echo "Using OpenMM beta" | |
| conda install --quiet -c omnia/label/beta openmm;; | |
| nightly) | |
| echo "Using OpenMM nightly dev build." | |
| conda install --quiet -c omnia-dev openmm;; | |
| conda-forge) | |
| echo "Using OpenMM conda-forge testing build." | |
| conda install --quiet -c conda-forge/label/test openmm;; | |
| esac | |
| - name: Install package | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install --no-deps -v . | |
| - name: Environment Information | |
| shell: bash -l {0} | |
| run: | | |
| conda info -a | |
| conda list | |
| - name: Decrypt licenses | |
| # TODO: MODELLER | |
| shell: bash -l {0} | |
| env: | |
| OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }} | |
| run: | | |
| echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE} | |
| python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'" | |
| - name: Test the package | |
| shell: bash -l {0} | |
| run: | | |
| export OE_LICENSE="$HOME/oe_license.txt" | |
| export TRAVIS=true | |
| pushd . | |
| nosetests ${PACKAGENAME} --nocapture --with-coverage --verbosity=3 --with-timer -a '!slow' --cover-xml --cover-xml-file=./coverage.xml | |
| popd | |
| - name: Codecov | |
| uses: codecov/codecov-action@v1 | |
| with: | |
| file: ./coverage.xml | |
| fail_ci_if_error: false | |
| - name: Build docs | |
| shell: bash -l {0} | |
| if: matrix.cfg.docs | |
| run: | | |
| cd docs && make html; cd .. | |
| # Move the docs into a versioned subdirectory | |
| python devtools/travis-ci/set_doc_version.py | |
| # Prepare versions.json | |
| python devtools/travis-ci/update_versions_json.py |