Merge pull request #9 from openforcefield/disulfides #19
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: GH Actions CI | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - main | |
| schedule: | |
| # Weekly tests at midnight on Sundays run on main 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 * * 0" | |
| concurrency: | |
| # Specific group naming so CI is only cancelled | |
| # within same PR or on merge to main | |
| group: ${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }} | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| main-tests: | |
| if: "github.repository == 'openforcefield/openff-pablo'" | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| python-version: ["3.11"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Build information | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Install environment | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: devtools/conda-envs/test_env.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install package | |
| run: | | |
| python --version | |
| python -m pip install . | |
| - name: Python information | |
| run: | | |
| which python | |
| which pip | |
| pip list | |
| micromamba info | |
| micromamba list | |
| - name: Lint | |
| continue-on-error: true | |
| run: | | |
| ruff check openff | |
| - name: Type check | |
| continue-on-error: true | |
| run: | | |
| basedpyright openff | |
| - name: Run tests | |
| run: | | |
| pytest -n auto -v --color=yes | |
| # - name: codecov | |
| # uses: codecov/codecov-action@v3 | |
| # with: | |
| # file: coverage.xml | |
| # name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} | |
| # verbose: True |