Dev version CI #6
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| name: Dev version CI | ||
| on: | ||
| schedule: | ||
| # weekly tests, Sundays at midnight | ||
| - cron: "0 0 * * 0" | ||
| workflow_dispatch: | ||
| 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: | ||
| nightly_check: | ||
| name: Nightly check | ||
| runs-on: ${{ matrix.os }} | ||
| strategy: | ||
| fail-fast: false | ||
| matrix: | ||
| os: [macOS-latest, ubuntu-latest] | ||
| python-version: ["3.10", "3.11", "3.12"] | ||
| exclude: | ||
| # mdtraj currently doesn't support MacOS py3.12 | ||
| - os: "macOS-latest" | ||
| python-version: "3.12" | ||
| steps: | ||
| - uses: actions/checkout@v3 | ||
| - name: Build information | ||
| run: | | ||
| uname -a | ||
| df -h | ||
| ulimit -a | ||
| - name: Install environment | ||
| uses: mamba-org/setup-micromamba@v1 | ||
| with: | ||
| environment-file: devtools/conda-envs/nightly.yaml | ||
| create-args: >- | ||
| python=${{ matrix.python-version }} | ||
| pydantic=2 | ||
| - name: Install nightly pytorch-lightning and DGL | ||
| run: | | ||
| python -m pip install --pre dgl -f https://data.dgl.ai/wheels-test/repo.html | ||
| python -m pip install --pre dglgo -f https://data.dgl.ai/wheels-test/repo.html | ||
| python -m pip install https://github.com/Lightning-AI/lightning/archive/refs/heads/master.zip -U | ||
| - name: Install package | ||
| run: | | ||
| python -m pip install . --no-deps | ||
| - name: Python information | ||
| run: | | ||
| which python | ||
| conda info | ||
| conda list | ||
| - name: Run tests | ||
| run: | | ||
| python -m pytest -n 4 -v --cov=openff/nagl --cov-config=setup.cfg --cov-append --cov-report=xml --color=yes openff/nagl/ | ||
