Refactor double well bond potential #12
Workflow file for this run
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| name: Unit test | |
| env: | |
| COMPONENT_NAME: azplugins | |
| # Most components should not modify the rest of this file. When needed, merge in updates from | |
| # https://github.com/glotzerlab/hoomd-component-template/ | |
| ############################################################################################# | |
| # HOOMD-blue version to build. | |
| HOOMD_BLUE_VERSION: 4.7.0 | |
| # prevent deadlocked MPI tests from causing the job to cancel | |
| MPIEXEC_TIMEOUT: 3000 | |
| # allow mpirun to execute as root in the tests | |
| OMPI_ALLOW_RUN_AS_ROOT: 1 | |
| OMPI_ALLOW_RUN_AS_ROOT_CONFIRM: 1 | |
| # allow openmpi to oversubscribe cores | |
| OMPI_MCA_rmaps_base_oversubscribe: 1 | |
| # prevent errors from mis-configured openib systems | |
| OMPI_MCA_btl: "vader,self" | |
| # import HOOMD out of the build directory | |
| PYTHONPATH: ${{ github.workspace }}/install | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref }} | |
| cancel-in-progress: true | |
| on: | |
| pull_request: | |
| push: | |
| branches: [main] | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: bash | |
| jobs: | |
| build_test: | |
| name: Build and test [${{ matrix.name }}] | |
| runs-on: ubuntu-latest | |
| container: | |
| image: glotzerlab/ci:2023.11.27-cuda120_gcc11_py310 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - name: 'CPU' | |
| enable_gpu: 'OFF' | |
| enable_mpi: 'OFF' | |
| - name: 'CPU, MPI' | |
| enable_gpu: 'OFF' | |
| enable_mpi: 'ON' | |
| - name: 'GPU' | |
| enable_gpu: 'ON' | |
| enable_mpi: 'OFF' | |
| - name: 'GPU, MPI' | |
| enable_gpu: 'ON' | |
| enable_mpi: 'ON' | |
| steps: | |
| - name: Restore cached HOOMD-blue build | |
| id: cache | |
| uses: actions/cache/restore@v4 | |
| with: | |
| path: install | |
| key: hoomd-blue-${{ env.HOOMD_BLUE_VERSION }}-2023.11.27-cuda120_gcc11_py310-mpi-${{ matrix.enable_mpi }}-gpu-${{ matrix.enable_gpu }} | |
| - name: Checkout HOOMD-blue | |
| if: steps.cache.outputs.cache-hit != 'true' | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: glotzerlab/hoomd-blue | |
| path: hoomd-blue | |
| submodules: true | |
| ref: v${{ env.HOOMD_BLUE_VERSION }} | |
| - name: Configure HOOMD-blue | |
| if: steps.cache.outputs.cache-hit != 'true' | |
| run: | | |
| cmake -B build-hoomd-blue -S hoomd-blue \ | |
| -GNinja \ | |
| -DCMAKE_BUILD_TYPE=Release \ | |
| -DENABLE_GPU=${ENABLE_GPU} \ | |
| -DENABLE_MPI=${ENABLE_MPI} \ | |
| -DCUDA_ARCH_LIST="70" \ | |
| -DBUILD_TESTING=OFF \ | |
| -DPLUGINS="" \ | |
| -DCMAKE_INSTALL_PREFIX=${GITHUB_WORKSPACE}/install | |
| env: | |
| ENABLE_GPU: ${{ matrix.enable_gpu }} | |
| ENABLE_MPI: ${{ matrix.enable_mpi }} | |
| - name: Build HOOMD-blue | |
| if: steps.cache.outputs.cache-hit != 'true' | |
| run: ninja install -j $(($(getconf _NPROCESSORS_ONLN) + 2)) | |
| working-directory: build-hoomd-blue | |
| - name: Cache HOOMD-blue build | |
| if: steps.cache.outputs.cache-hit != 'true' | |
| uses: actions/cache/save@v4 | |
| with: | |
| path: install | |
| key: hoomd-blue-${{ env.HOOMD_BLUE_VERSION }}-2023.11.27-cuda120_gcc11_py310-mpi-${{ matrix.enable_mpi }}-gpu-${{ matrix.enable_gpu }} | |
| - name: Checkout component | |
| uses: actions/checkout@v4 | |
| with: | |
| path: component | |
| - name: Configure component | |
| run: CMAKE_PREFIX_PATH=${GITHUB_WORKSPACE}/install cmake -S component -B build-component -GNinja -DCMAKE_BUILD_TYPE=Release | |
| - name: Build component | |
| run: ninja install -j $(($(getconf _NPROCESSORS_ONLN) + 2)) | |
| working-directory: build-component | |
| - name: Run pytest (serial) | |
| run: python3 -m pytest --pyargs hoomd.${COMPONENT_NAME} -x -v -ra --durations=0 --durations-min=0.1 | |
| - name: Run pytest (MPI) | |
| if: ${{ matrix.enable_mpi == 'ON' }} | |
| run: mpirun -n 2 ${GITHUB_WORKSPACE}/install/hoomd/pytest/pytest-openmpi.sh --pyargs hoomd.${COMPONENT_NAME} -x -v -ra --durations=0 --durations-min=0.1 || (( cat pytest.out.1 && exit 1 )) |