feat: atom_ener in energy fitting #746
Workflow file for this run
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| on: | |
| # manually trigger | |
| workflow_dispatch: | |
| pull_request: | |
| types: | |
| - "labeled" | |
| # to let the PR pass the test | |
| - "opened" | |
| - "reopened" | |
| - "synchronize" | |
| merge_group: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref || github.run_id }} | |
| cancel-in-progress: true | |
| name: Test CUDA | |
| jobs: | |
| test_cuda: | |
| name: Test Python and C++ on CUDA | |
| runs-on: nvidia | |
| # https://github.com/deepmodeling/deepmd-kit/pull/2884#issuecomment-1744216845 | |
| container: | |
| image: nvidia/cuda:12.3.1-devel-ubuntu22.04 | |
| options: --gpus all | |
| if: github.repository_owner == 'deepmodeling' && (github.event_name == 'pull_request' && github.event.label && github.event.label.name == 'Test CUDA' || github.event_name == 'workflow_dispatch' || github.event_name == 'merge_group') | |
| steps: | |
| - name: Make sudo and git work | |
| run: apt-get update && apt-get install -y sudo git | |
| - 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 | |
| with: | |
| useLocalCache: true | |
| useCloudCache: false | |
| - name: Install wget and unzip | |
| run: apt-get update && apt-get install -y wget unzip | |
| - run: | | |
| wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \ | |
| && sudo dpkg -i cuda-keyring_1.0-1_all.deb \ | |
| && sudo apt-get update \ | |
| && sudo apt-get -y install cuda-12-3 libcudnn8=8.9.5.*-1+cuda12.3 | |
| if: false # skip as we use nvidia image | |
| - run: python -m pip install -U "pip>=21.3.1,!=23.0.0" | |
| - run: python -m pip install "tensorflow>=2.15.0rc0" "torch>=2.2.0" | |
| - run: python -m pip install -v -e .[gpu,test,lmp,cu12,torch] "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz" | |
| env: | |
| DP_VARIANT: cuda | |
| NUM_WORKERS: 0 | |
| DP_ENABLE_NATIVE_OPTIMIZATION: 1 | |
| - run: dp --version | |
| - run: python -m pytest source/tests --durations=0 | |
| - name: Download libtorch | |
| run: | | |
| wget https://download.pytorch.org/libtorch/cu121/libtorch-cxx11-abi-shared-with-deps-2.2.1%2Bcu121.zip -O libtorch.zip | |
| unzip libtorch.zip | |
| - run: | | |
| export CMAKE_PREFIX_PATH=$GITHUB_WORKSPACE/libtorch | |
| source/install/test_cc_local.sh | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| TF_INTRA_OP_PARALLELISM_THREADS: 1 | |
| TF_INTER_OP_PARALLELISM_THREADS: 1 | |
| LMP_CXX11_ABI_0: 1 | |
| CMAKE_GENERATOR: Ninja | |
| DP_VARIANT: cuda | |
| DP_USE_MPICH2: 1 | |
| - run: | | |
| export LD_LIBRARY_PATH=$GITHUB_WORKSPACE/dp_test/lib:$GITHUB_WORKSPACE/libtorch/lib:$CUDA_PATH/lib64:$LD_LIBRARY_PATH | |
| export PATH=$GITHUB_WORKSPACE/dp_test/bin:$PATH | |
| python -m pytest source/lmp/tests | |
| python -m pytest source/ipi/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 | |
| pass: | |
| name: Pass testing on CUDA | |
| needs: [test_cuda] | |
| 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) }} | |
| allowed-skips: test_cuda |