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Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit into hessian
2 parents 7234d2a + 6dac4f9 commit e69fa33

116 files changed

Lines changed: 2659 additions & 510 deletions

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‎.devcontainer/build_cxx.sh‎

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@@ -5,15 +5,15 @@ NPROC=$(nproc --all)
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SCRIPT_PATH=$(dirname $(realpath -s $0))
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export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
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TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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mkdir -p ${SCRIPT_PATH}/../buildcxx/
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cd ${SCRIPT_PATH}/../buildcxx/
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cmake -D ENABLE_TENSORFLOW=ON \
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-D ENABLE_PYTORCH=ON \
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-D ENABLE_PADDLE=ON \
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-D CMAKE_INSTALL_PREFIX=${SCRIPT_PATH}/../dp/ \
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-D LAMMPS_VERSION=stable_29Aug2024_update1 \
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-D LAMMPS_VERSION=stable_22Jul2025 \
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-D CMAKE_BUILD_TYPE=Debug \
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-D BUILD_TESTING:BOOL=TRUE \
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-D TENSORFLOW_ROOT=${TENSORFLOW_ROOT} \

‎.devcontainer/devcontainer.json‎

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"PATH": "${containerEnv:PATH}:${containerWorkspaceFolder}/.venv/bin",
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"DP_ENABLE_PYTORCH": "1",
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"DP_VARIANT": "cpu",
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"LMP_CXX11_ABI_0": "1",
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"UV_EXTRA_INDEX_URL": "https://download.pytorch.org/whl/cpu"
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}
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}

‎.devcontainer/gdb_lmp‎

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SCRIPT_PATH=$(dirname $(realpath -s $0))
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export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
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TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
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LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \

‎.devcontainer/gdb_pytest_lmp‎

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SCRIPT_PATH=$(dirname $(realpath -s $0))/../..
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export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
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TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
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LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \

‎.devcontainer/lmp‎

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@@ -2,7 +2,7 @@
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SCRIPT_PATH=$(dirname $(realpath -s $0))
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export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
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TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
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LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \

‎.devcontainer/pytest_lmp‎

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SCRIPT_PATH=$(dirname $(realpath -s $0))/../..
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export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
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TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
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env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
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LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \

‎.github/workflows/build_cc.yml‎

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- variant: clang
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dp_variant: clang
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v5
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- uses: actions/setup-python@v5
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with:
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python-version: '3.11'

‎.github/workflows/build_wheel.yml‎

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platform_id: manylinux_aarch64
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dp_variant: cpu
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v5
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with:
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# https://github.com/pypa/setuptools_scm/issues/480
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fetch-depth: 0
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rm -rf .git
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if: matrix.dp_pkg_name == 'deepmd-kit-cu11'
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- name: Build wheels
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uses: pypa/cibuildwheel@v3.0
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uses: pypa/cibuildwheel@v3.1
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env:
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CIBW_BUILD_VERBOSITY: 1
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CIBW_ARCHS: all
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name: Build source distribution
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v5
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with:
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fetch-depth: 0
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- name: Build sdist
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id-token: write
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if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/v')
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steps:
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- uses: actions/download-artifact@v4
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- uses: actions/download-artifact@v5
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with:
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pattern: cibw-*
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path: dist
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steps:
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- name: Delete huge unnecessary tools folder
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run: rm -rf /opt/hostedtoolcache
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- uses: actions/checkout@v4
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- uses: actions/download-artifact@v4
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- uses: actions/checkout@v5
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- uses: actions/download-artifact@v5
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with:
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path: source/install/docker/dist
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pattern: cibw-*-manylinux_x86_64-cu${{ matrix.cuda_version }}*
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needs: [build_wheels, build_sdist]
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runs-on: ubuntu-latest
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steps:
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- uses: actions/download-artifact@v4
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- uses: actions/download-artifact@v5
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with:
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path: dist/packages
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pattern: cibw-*

‎.github/workflows/codeql.yml‎

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steps:
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- name: Checkout repository
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uses: actions/checkout@v4
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uses: actions/checkout@v5
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- uses: actions/setup-python@v5
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with:
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python-version: '3.11'

‎.github/workflows/package_c.yml‎

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tensorflow_version: ""
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filename: libdeepmd_c.tar.gz
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- tensorflow_build_version: "2.14"
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tensorflow_version: ">=2.5.0rc0,<2.15"
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tensorflow_version: ">=2.5.0,<2.15"
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filename: libdeepmd_c_cu11.tar.gz
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v5
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with:
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fetch-depth: 0
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- name: Package C library
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needs: [build_c]
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runs-on: ubuntu-22.04
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steps:
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- uses: actions/checkout@v4
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- uses: actions/checkout@v5
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- name: Download artifact
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uses: actions/download-artifact@v4
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uses: actions/download-artifact@v5
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with:
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pattern: libdeepmd_c-*
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merge-multiple: true

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