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add test cuda workflow (#2848)
Signed-off-by: Jinzhe Zeng <[email protected]>
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‎.github/workflows/remove_test_cuda_label.yml‎

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on:
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pull_request_target:
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types:
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- "labeled"
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name: Test CUDA
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jobs:
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remove_label:
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permissions:
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contents: read
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pull-requests: write
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# so one can re-trigger the workflow without manually removing the label
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runs-on: ubuntu-latest
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if: github.repository_owner == 'deepmodeling' && github.event.label.name == 'Test CUDA'
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steps:
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- uses: actions-ecosystem/action-remove-labels@v1
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with:
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labels: Test CUDA
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number: ${{ github.event.pull_request.number }}

‎.github/workflows/test_cuda.yml‎

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on:
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# manually trigger
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workflow_dispatch:
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pull_request:
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types:
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- "labeled"
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name: Test CUDA
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jobs:
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test_cuda:
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name: Test Python and C++ on CUDA
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runs-on: nvidia
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if: github.repository_owner == 'deepmodeling' && github.event.label.name == 'Test CUDA' || github.event_name == 'workflow_dispatch'
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v4
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with:
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python-version: '3.11'
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cache: 'pip'
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- name: Setup MPI
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uses: mpi4py/setup-mpi@v1
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with:
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mpi: mpich
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- uses: lukka/get-cmake@latest
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- run: |
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wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
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&& sudo dpkg -i cuda-keyring_1.0-1_all.deb \
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&& sudo apt-get update \
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&& sudo apt-get -y install cuda-11-8 libcudnn8=8.9.5.*-1+cuda11.8
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- run: python -m pip install -U "pip>=21.3.1,!=23.0.0"
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- run: pip install -v -e .[gpu,test,lmp,cu11] "ase @ https://github.com/rosswhitfield/ase/archive/edd03571aff6944b77b4a4b055239f3c3e4eeb66.zip"
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env:
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DP_BUILD_TESTING: 1
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DP_VARIANT: cuda
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CUDA_PATH: /usr/local/cuda-11.8
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- run: dp --version
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- run: pytest -s --cov=deepmd --cov=deepmd_cli source/tests --durations=0
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- run: source/install/test_cc_local.sh
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env:
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OMP_NUM_THREADS: 1
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TF_INTRA_OP_PARALLELISM_THREADS: 1
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TF_INTER_OP_PARALLELISM_THREADS: 1
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LMP_CXX11_ABI_0: 1
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CMAKE_GENERATOR: Ninja
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DP_VARIANT: cuda
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DP_USE_MPICH2: 1
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CUDA_PATH: /usr/local/cuda-11.8
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- run: |
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export LD_LIBRARY_PATH=${{ github.workspace }}/dp_test/lib:$CUDA_PATH/lib64:$LD_LIBRARY_PATH
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export PATH=${{ github.workspace }}/dp_test/bin:$PATH
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pytest -s --cov=deepmd source/lmp/tests
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pytest -s --cov=deepmd source/ipi/tests
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env:
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OMP_NUM_THREADS: 1
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TF_INTRA_OP_PARALLELISM_THREADS: 1
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TF_INTER_OP_PARALLELISM_THREADS: 1
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LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp
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CUDA_PATH: /usr/local/cuda-11.8
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- uses: codecov/codecov-action@v3
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with:
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gcov: true

‎doc/development/cicd.md‎

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# CI/CD
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<!-- TODO: To be written... -->
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## CI
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<!-- TODO: To be written... -->
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### Test CUDA
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`Test CUDA` action runs tests on a self-hosted runner with the NVIDIA card. It is not triggered by every PR. The developer who has the permission to manage the label can apply the label `Test CUDA` to a PR to trigger this action.
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<!-- ## CD -->
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<!-- TODO: To be written... -->

‎doc/index.rst‎

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@@ -52,7 +52,6 @@ DeePMD-kit is a package written in Python/C++, designed to minimize the effort r
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.. toctree::
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:maxdepth: 2
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:caption: Tutorial
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:glob:
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Tutorials <https://tutorials.deepmodeling.com/>
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Publications <https://deepmodeling.com/blog/papers/deepmd-kit/>
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.. toctree::
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:maxdepth: 5
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:caption: Developer Guide
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:glob:
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development/*
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development/cmake
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development/create-a-model
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development/type-embedding
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development/coding-conventions
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development/cicd
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api_py/api_py
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api_op
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API_CC/api_cc

‎source/install/test_cc.sh‎

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set -e
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if [ "$DP_VARIANT" = "cuda" ]; then
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CUDA_ARGS="-DUSE_CUDA_TOOLKIT=TRUE"
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elif [ "$DP_VARIANT" = "rocm" ]; then
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CUDA_ARGS="-DUSE_ROCM_TOOLKIT=TRUE"
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fi
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#------------------
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SCRIPT_PATH=$(dirname $(realpath -s $0))
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BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests
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mkdir -p ${BUILD_TMP_DIR}
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cd ${BUILD_TMP_DIR}
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cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023 ..
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cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023 ${CUDA_ARGS} ..
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cmake --build . -j${NPROC}
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cmake --install .
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ctest --output-on-failure

‎source/install/test_cc_local.sh‎

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set -e
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if [ "$DP_VARIANT" = "cuda" ]; then
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CUDA_ARGS="-DUSE_CUDA_TOOLKIT=TRUE"
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elif [ "$DP_VARIANT" = "rocm" ]; then
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CUDA_ARGS="-DUSE_ROCM_TOOLKIT=TRUE"
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fi
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#------------------
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SCRIPT_PATH=$(dirname $(realpath -s $0))
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BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests
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mkdir -p ${BUILD_TMP_DIR}
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cd ${BUILD_TMP_DIR}
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cmake -DINSTALL_TENSORFLOW=FALSE -DUSE_TF_PYTHON_LIBS=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023 ..
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cmake -DINSTALL_TENSORFLOW=FALSE -DUSE_TF_PYTHON_LIBS=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023 ${CUDA_ARGS} ..
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cmake --build . -j${NPROC}
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cmake --install .
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ctest --output-on-failure

‎source/lmp/plugin/CMakeLists.txt‎

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target_include_directories(lammps_interface INTERFACE ${LAMMPS_HEADER_DIR})
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if("$ENV{DP_USE_MPICH2}" STREQUAL "1")
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# See https://stackoverflow.com/a/47976518/9567349
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set(MPI_EXECUTABLE_SUFFIX ".mpich")
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endif()
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find_package(MPI)
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if(MPI_FOUND)
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set(LAMMPS_MPI_INCLUDE_DIRS ${MPI_CXX_INCLUDE_DIRS})

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