Add forcefield constraints. Generic but right now just applied to MMF… #4
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| name: Conda Forge Local Build | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| workflow_dispatch: | |
| permissions: | |
| contents: read | |
| concurrency: | |
| group: conda-forge-build-${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }} | |
| cancel-in-progress: true | |
| jobs: | |
| conda-forge-build: | |
| name: py${{ matrix.python }} rdkit${{ matrix.rdkit }} cuda${{ matrix.cuda }} | |
| runs-on: ubuntu-24.04 | |
| timeout-minutes: 180 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - python: "3.10" | |
| rdkit: "2024.9.6" | |
| cuda: "12.9" | |
| config: linux_64_c_stdlib_version2.17cuda_compiler_version12.9librdkit_dev2024.9.6python3.10.____cpython | |
| - python: "3.11" | |
| rdkit: "2025.3.2" | |
| cuda: "12.9" | |
| config: linux_64_c_stdlib_version2.17cuda_compiler_version12.9librdkit_dev2025.3.2python3.11.____cpython | |
| - python: "3.12" | |
| rdkit: "2025.3.6" | |
| cuda: "12.9" | |
| config: linux_64_c_stdlib_version2.17cuda_compiler_version12.9librdkit_dev2025.3.6python3.12.____cpython | |
| - python: "3.13" | |
| rdkit: "2025.9.2" | |
| cuda: "12.9" | |
| config: linux_64_c_stdlib_version2.17cuda_compiler_version12.9librdkit_dev2025.9.2python3.13.____cp313 | |
| - python: "3.13" | |
| rdkit: "2025.9.5" | |
| cuda: "13.0" | |
| config: linux_64_c_stdlib_version2.28cuda_compiler_version13.0librdkit_dev2025.9.5python3.13.____cp313 | |
| steps: | |
| - name: Check out source tree | |
| uses: actions/checkout@v4 | |
| with: | |
| path: source | |
| - name: Clone feedstock | |
| shell: bash | |
| run: | | |
| set -xeuo pipefail | |
| git clone --depth 1 https://github.com/conda-forge/nvmolkit-feedstock.git nvmolkit-feedstock | |
| - name: Inject local source tree | |
| shell: bash | |
| run: | | |
| set -xeuo pipefail | |
| mkdir -p nvmolkit-feedstock/source | |
| tar --exclude=.git -C source -cf - . | tar -C nvmolkit-feedstock/source -xf - | |
| grep -q '^source:' nvmolkit-feedstock/recipe/recipe.yaml | |
| sed -i '/^source:/,/^[^[:space:]]/{/^source:/!{/^[^[:space:]]/!d}}' \ | |
| nvmolkit-feedstock/recipe/recipe.yaml | |
| sed -i '/^source:/a\ path: /home/conda/feedstock_root/source' \ | |
| nvmolkit-feedstock/recipe/recipe.yaml | |
| - name: Build feedstock package | |
| working-directory: nvmolkit-feedstock | |
| shell: bash | |
| run: | | |
| set -xeuo pipefail | |
| python3 build-locally.py "${{ matrix.config }}" | |
| - name: Upload conda artifacts | |
| if: ${{ !cancelled() }} | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: nvmolkit-conda-py${{ matrix.python }}-rdkit${{ matrix.rdkit }}-cuda${{ matrix.cuda }} | |
| path: | | |
| nvmolkit-feedstock/build_artifacts/**/*.conda | |
| nvmolkit-feedstock/build_artifacts/**/*.tar.bz2 | |
| if-no-files-found: warn | |
| - name: Upload failure context | |
| if: failure() | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: nvmolkit-conda-debug-py${{ matrix.python }}-rdkit${{ matrix.rdkit }}-cuda${{ matrix.cuda }} | |
| path: | | |
| nvmolkit-feedstock/recipe/recipe.yaml | |
| nvmolkit-feedstock/build_artifacts/**/build_env_setup.sh | |
| nvmolkit-feedstock/build_artifacts/**/*.log | |
| if-no-files-found: warn |