Upstream nightly version CI #65
Workflow file for this run
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| name: Upstream nightly 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} | |
| env: | |
| OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
| DGL_HOME: ${{ github.workspace }}/dgl | |
| jobs: | |
| nightly_check: | |
| name: Nightly check | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-13, macOS-latest, ubuntu-latest] | |
| python-version: ["3.10", "3.11", "3.12"] | |
| pytorch-version: ["2.3", "2.4"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Build information | |
| run: | | |
| uname -a | |
| df -h | |
| ulimit -a | |
| - name: Install environment | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: devtools/conda-envs/nightly.yaml | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| pytorch=${{ matrix.pytorch-version }} | |
| pydantic=2 | |
| - name: Install nightly pytorch | |
| run: | | |
| python -m pip install https://github.com/Lightning-AI/lightning/archive/refs/heads/master.zip -U | |
| - name: Download DGL source | |
| run: | | |
| git clone --recurse-submodules https://github.com/dmlc/dgl.git | |
| - name: Set up DGL | |
| if: matrix.os != 'ubuntu-latest' | |
| run: | | |
| # from https://docs.dgl.ai/en/latest/install/index.html#macos | |
| cd dgl/ | |
| mkdir build && cd build | |
| cmake -DUSE_OPENMP=off -DUSE_LIBXSMM=OFF .. | |
| make -j4 | |
| cd ../.. | |
| - name: Set up DGL (Ubuntu) | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| cd dgl/ | |
| mkdir build && cd build | |
| cmake -DBUILD_TYPE=dev -DUSE_CUDA=OFF -DUSE_LIBXSMM=OFF .. | |
| make -j4 | |
| cd ../.. | |
| - name: Install DGL Python bindings | |
| run: | | |
| cd dgl/python | |
| python setup.py install | |
| python setup.py build_ext --inplace | |
| cd ../.. | |
| - uses: ./.github/actions/include-openeye | |
| with: | |
| openeye-license-text: ${{ secrets.OE_LICENSE }} | |
| openeye-license-file: ${{ env.OE_LICENSE }} | |
| - name: Check toolkit installations | |
| shell: bash -l -c "python -u {0}" | |
| run: | | |
| from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE, RDKIT_AVAILABLE | |
| assert str(OPENEYE_AVAILABLE).lower() == 'true' | |
| assert str(RDKIT_AVAILABLE).lower() == 'true' | |
| - name: Check Python environment | |
| run: | | |
| pip list | |
| - name: Import DGL | |
| run: | | |
| python -c "import dgl; import dgl.nn" | |
| - name: Install package | |
| run: | | |
| python -m pip install . --no-deps | |
| - 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/ | |