CI #2256
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| name: CI | |
| on: | |
| pull_request: | |
| branches: | |
| - main | |
| push: | |
| branches: | |
| - main | |
| schedule: | |
| # Nightly tests run on master by default: | |
| # Scheduled workflows run on the latest commit on the default or base branch. | |
| # (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule) | |
| - cron: "0 0 * * *" | |
| concurrency: | |
| group: "${{ github.workflow }}-${{ github.ref }}" | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| name: ${{ matrix.os }}, Python ${{ matrix.python-version }} | |
| runs-on: ${{ matrix.os }}-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ['ubuntu','macos'] | |
| python-version: | |
| - "3.11" | |
| - "3.10" | |
| - "3.9" | |
| env: | |
| OPENMM: ${{ matrix.cfg.openmm }} | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Get current date | |
| id: date | |
| run: echo "date=$(date +%Y-%m-%d)" >> "${GITHUB_OUTPUT}" | |
| - uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/espaloma.yaml | |
| cache-environment: true | |
| cache-downloads: true | |
| cache-environment-key: environment-${{ steps.date.outputs.date }} | |
| cache-downloads-key: downloads-${{ steps.date.outputs.date }} | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Additional info about the build | |
| shell: bash | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Environment Information | |
| run: | | |
| micromamba info | |
| micromamba list | |
| micromamba --version | |
| - name: Install package | |
| run: | | |
| python -m pip install --no-deps -e . | |
| - name: Run tests | |
| run: | | |
| pytest -v --cov=espaloma --cov-report=xml --color=yes espaloma/ | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v3 | |
| if: ${{ github.repository == 'choderalab/espaloma' | |
| && github.event_name == 'pull_request' }} | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| file: ./coverage.xml | |
| flags: unittests | |
| yml: ./.codecov.yml | |
| fail_ci_if_error: False | |
| verbose: True |