feat(jax): passing mapping from LAMMPS to DPA-2 #9680
Workflow file for this run
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| on: | |
| push: | |
| branches-ignore: | |
| - "gh-readonly-queue/**" | |
| pull_request: | |
| merge_group: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref || github.run_id }} | |
| cancel-in-progress: true | |
| name: Test C++ | |
| jobs: | |
| testcc: | |
| name: Test C++ | |
| runs-on: ubuntu-22.04 | |
| strategy: | |
| matrix: | |
| check_memleak: [true, false] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.11' | |
| cache: 'pip' | |
| - name: Setup MPI | |
| uses: mpi4py/setup-mpi@v1 | |
| with: | |
| mpi: mpich | |
| - uses: lukka/get-cmake@latest | |
| - run: python -m pip install uv | |
| - run: source/install/uv_with_retry.sh pip install --system tensorflow | |
| - name: Download libtorch | |
| run: | | |
| wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.1.2%2Bcpu.zip -O libtorch.zip | |
| unzip libtorch.zip | |
| # https://github.com/actions/runner-images/issues/9491 | |
| - name: Fix kernel mmap rnd bits | |
| run: sudo sysctl vm.mmap_rnd_bits=28 | |
| if: ${{ matrix.check_memleak }} | |
| - run: | | |
| export CMAKE_PREFIX_PATH=$GITHUB_WORKSPACE/libtorch | |
| source/install/test_cc_local.sh | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| TF_INTRA_OP_PARALLELISM_THREADS: 1 | |
| TF_INTER_OP_PARALLELISM_THREADS: 1 | |
| LMP_CXX11_ABI_0: 1 | |
| CMAKE_GENERATOR: Ninja | |
| CXXFLAGS: ${{ matrix.check_memleak && '-fsanitize=leak' || '' }} | |
| # test lammps | |
| - run: | | |
| export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)') | |
| source/install/uv_with_retry.sh pip install --system -e .[cpu,test,lmp] mpi4py | |
| env: | |
| DP_BUILD_TESTING: 1 | |
| if: ${{ !matrix.check_memleak }} | |
| - run: pytest --cov=deepmd source/lmp/tests | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| TF_INTRA_OP_PARALLELISM_THREADS: 1 | |
| TF_INTER_OP_PARALLELISM_THREADS: 1 | |
| LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp | |
| LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib:${{ github.workspace }}/libtorch/lib | |
| if: ${{ !matrix.check_memleak }} | |
| # test ipi | |
| - run: pytest --cov=deepmd source/ipi/tests | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| TF_INTRA_OP_PARALLELISM_THREADS: 1 | |
| TF_INTER_OP_PARALLELISM_THREADS: 1 | |
| PATH: ${{ github.workspace }}/dp_test/bin:$PATH | |
| LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib:${{ github.workspace }}/libtorch/lib | |
| if: ${{ !matrix.check_memleak }} | |
| - uses: codecov/codecov-action@v4 | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
| pass: | |
| name: Pass testing C++ | |
| needs: [testcc] | |
| runs-on: ubuntu-latest | |
| if: always() | |
| steps: | |
| - name: Decide whether the needed jobs succeeded or failed | |
| uses: re-actors/alls-green@release/v1 | |
| with: | |
| jobs: ${{ toJSON(needs) }} |