CI #3748
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: CI | |
| on: | |
| merge_group: | |
| pull_request: | |
| branches: | |
| - "main" | |
| - "0.10.*" | |
| schedule: | |
| # nightly tests | |
| - cron: "0 0 * * *" | |
| push: | |
| branches: | |
| - main | |
| - "0.10.x" | |
| concurrency: | |
| group: "${{ github.workflow }}-${{ github.ref }}" | |
| cancel-in-progress: true | |
| jobs: | |
| test: | |
| name: Test on ubuntu-latest, Python ${{ matrix.python-version }}, OpenMM ${{ matrix.openmm }} | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: [3.9, "3.10"] | |
| openmm: ["8.0", "7.7"] | |
| include: | |
| - openmm: "dev" | |
| python-version: "3.10" | |
| env: | |
| OPENMM: ${{ matrix.openmm }} | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Setup micromamba dev | |
| if: ${{ matrix.openmm == 'dev' }} | |
| uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| environment-name: test | |
| channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_dev,conda-forge,openeye | |
| channel-priority: flexible | |
| cache-env: true | |
| cache-downloads: true | |
| extra-specs: | | |
| python==${{ matrix.python-version }} | |
| openmmtools==0.23.0 | |
| openmm==8.0.0dev3 | |
| - name: Setup micromamba | |
| if: ${{ matrix.openmm != 'dev' }} | |
| uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| environment-name: test | |
| cache-env: true | |
| cache-downloads: true | |
| extra-specs: | | |
| python==${{ matrix.python-version }} | |
| openmm==${{ matrix.openmm }} | |
| - name: Install package | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install --no-deps -v . | |
| - name: Environment Information | |
| shell: bash -l {0} | |
| run: | | |
| micromamba info | |
| micromamba list | |
| - name: Decrypt OpenEye 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.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'" | |
| - name: Test the package | |
| shell: bash -l {0} | |
| env: | |
| AWS_ACCESS_KEY_ID: ${{ secrets.S3_TEST_KEY }} | |
| AWS_SECRET_ACCESS_KEY: ${{ secrets.S3_TEST_SECRET }} | |
| run: | | |
| export TRAVIS=true | |
| pytest -v --cov-report xml --cov=perses --durations=0 -a "not advanced" -n auto -m "not gpu_needed" perses/tests | |
| - name: Codecov | |
| if: ${{ github.repository == 'choderalab/perses' | |
| && github.event != 'schedule' }} | |
| uses: codecov/codecov-action@v1 | |
| with: | |
| file: ./coverage.xml | |
| fail_ci_if_error: false |