diff --git a/.devcontainer/build_cxx.sh b/.devcontainer/build_cxx.sh index 0d7d62d2ed..33a9f890ef 100755 --- a/.devcontainer/build_cxx.sh +++ b/.devcontainer/build_cxx.sh @@ -13,7 +13,7 @@ cmake -D ENABLE_TENSORFLOW=ON \ -D ENABLE_PYTORCH=ON \ -D ENABLE_PADDLE=ON \ -D CMAKE_INSTALL_PREFIX=${SCRIPT_PATH}/../dp/ \ - -D LAMMPS_VERSION=stable_22Jul2025_update1 \ + -D LAMMPS_VERSION=stable_22Jul2025_update2 \ -D CMAKE_BUILD_TYPE=Debug \ -D BUILD_TESTING:BOOL=TRUE \ -D TENSORFLOW_ROOT=${TENSORFLOW_ROOT} \ diff --git a/doc/install/install-lammps.md b/doc/install/install-lammps.md index b2a88db240..cb65188002 100644 --- a/doc/install/install-lammps.md +++ b/doc/install/install-lammps.md @@ -17,11 +17,11 @@ DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory, ```bash cd /some/workspace -wget https://github.com/lammps/lammps/archive/stable_22Jul2025_update1.tar.gz -tar xf stable_22Jul2025_update1.tar.gz +wget https://github.com/lammps/lammps/archive/stable_22Jul2025_update2.tar.gz +tar xf stable_22Jul2025_update2.tar.gz ``` -The source code of LAMMPS is stored in the directory `lammps-stable_22Jul2025_update1`. +The source code of LAMMPS is stored in the directory `lammps-stable_22Jul2025_update2`. Then, you can [build LAMMPS](https://docs.lammps.org/Build.html) with either make or CMake. @@ -30,7 +30,7 @@ Then, you can [build LAMMPS](https://docs.lammps.org/Build.html) with either mak Now go into the LAMMPS code and copy the DeePMD-kit module like this ```bash -cd lammps-stable_22Jul2025_update1/src/ +cd lammps-stable_22Jul2025_update2/src/ cp -r $deepmd_source_dir/source/build/USER-DEEPMD . make yes-kspace make yes-extra-fix @@ -60,8 +60,8 @@ make no-user-deepmd Now go into the LAMMPS directory and create a directory called `build`: ```bash -mkdir -p lammps-stable_22Jul2025_update1/build/ -cd lammps-stable_22Jul2025_update1/build/ +mkdir -p lammps-stable_22Jul2025_update2/build/ +cd lammps-stable_22Jul2025_update2/build/ ``` Patch the LAMMPS `CMakeLists.txt` file: @@ -94,15 +94,15 @@ Now download the LAMMPS code (`8Apr2021` or later), and uncompress it: ```bash cd /some/workspace -wget https://github.com/lammps/lammps/archive/stable_22Jul2025_update1.tar.gz -tar xf stable_22Jul2025_update1.tar.gz +wget https://github.com/lammps/lammps/archive/stable_22Jul2025_update2.tar.gz +tar xf stable_22Jul2025_update2.tar.gz ``` -The source code of LAMMPS is stored in the directory `lammps-stable_22Jul2025_update1`. The directory of the source code should be specified as the CMAKE argument `LAMMPS_SOURCE_ROOT` during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called `build` +The source code of LAMMPS is stored in the directory `lammps-stable_22Jul2025_update2`. The directory of the source code should be specified as the CMAKE argument `LAMMPS_SOURCE_ROOT` during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called `build` ```bash -mkdir -p lammps-stable_22Jul2025_update1/build/ -cd lammps-stable_22Jul2025_update1/build/ +mkdir -p lammps-stable_22Jul2025_update2/build/ +cd lammps-stable_22Jul2025_update2/build/ ``` Now build LAMMPS. Note that `PLUGIN` must be enabled, and `BUILD_SHARED_LIBS` must be set to `yes`. You can install any other package you want. diff --git a/pyproject.toml b/pyproject.toml index 51e492c3bd..f5400d9354 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -108,7 +108,7 @@ docs = [ "sphinx-remove-toctrees", ] lmp = [ - "lammps[mpi]~=2025.7.22.1.0", + "lammps[mpi]~=2025.7.22.2.0", ] ipi = [ "ipi", @@ -242,7 +242,7 @@ repair-wheel-command = """delocate-wheel --require-archs {delocate_archs} -w {de [tool.cibuildwheel.macos.environment] PIP_PREFER_BINARY = "1" -DP_LAMMPS_VERSION = "stable_22Jul2025_update1" +DP_LAMMPS_VERSION = "stable_22Jul2025_update2" DP_ENABLE_IPI = "1" DP_ENABLE_PYTORCH = "1" DP_ENABLE_PADDLE = "1" @@ -278,7 +278,7 @@ before-build = [ ] [tool.cibuildwheel.linux.environment] PIP_PREFER_BINARY = "1" -DP_LAMMPS_VERSION = "stable_22Jul2025_update1" +DP_LAMMPS_VERSION = "stable_22Jul2025_update2" DP_ENABLE_IPI = "1" DP_ENABLE_PYTORCH = "1" DP_ENABLE_PADDLE = "1" diff --git a/source/install/build_cc.sh b/source/install/build_cc.sh index 7f21b83eee..56c50e92f5 100755 --- a/source/install/build_cc.sh +++ b/source/install/build_cc.sh @@ -26,7 +26,7 @@ cmake -D ENABLE_TENSORFLOW=ON \ -D USE_TF_PYTHON_LIBS=TRUE \ -D USE_PT_PYTHON_LIBS=TRUE \ ${CUDA_ARGS} \ - -D LAMMPS_VERSION=stable_22Jul2025_update1 \ + -D LAMMPS_VERSION=stable_22Jul2025_update2 \ .. cmake --build . -j${NPROC} cmake --install . diff --git a/source/install/build_from_c.sh b/source/install/build_from_c.sh index 7c73b8543b..903d50bb72 100755 --- a/source/install/build_from_c.sh +++ b/source/install/build_from_c.sh @@ -13,7 +13,7 @@ NPROC=$(nproc --all) BUILD_TMP_DIR=${SCRIPT_PATH}/../build mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_22Jul2025_update1 .. +cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_22Jul2025_update2 .. cmake --build . -j${NPROC} cmake --install . cmake --build . --target=lammps diff --git a/source/install/build_lammps.sh b/source/install/build_lammps.sh index 57af2f261a..3cf981c5f2 100755 --- a/source/install/build_lammps.sh +++ b/source/install/build_lammps.sh @@ -14,7 +14,7 @@ BUILD_TMP_DIR=${SCRIPT_PATH}/../build_lammps mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} # download LAMMMPS -LAMMPS_VERSION=stable_22Jul2025_update1 +LAMMPS_VERSION=stable_22Jul2025_update2 if [ ! -d "lammps-${LAMMPS_VERSION}" ]; then curl -L -o lammps.tar.gz https://github.com/lammps/lammps/archive/refs/tags/${LAMMPS_VERSION}.tar.gz tar vxzf lammps.tar.gz diff --git a/source/install/test_cc.sh b/source/install/test_cc.sh index f45b936d3e..8058edda87 100755 --- a/source/install/test_cc.sh +++ b/source/install/test_cc.sh @@ -17,7 +17,7 @@ INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests mkdir -p ${BUILD_TMP_DIR} cd ${BUILD_TMP_DIR} -cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_22Jul2025_update1 ${CUDA_ARGS} .. +cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_22Jul2025_update2 ${CUDA_ARGS} .. cmake --build . -j${NPROC} cmake --install . ctest --output-on-failure diff --git a/source/install/test_cc_local.sh b/source/install/test_cc_local.sh index c34c27fa64..aad04a07b3 100755 --- a/source/install/test_cc_local.sh +++ b/source/install/test_cc_local.sh @@ -28,7 +28,7 @@ cmake \ -D USE_PT_PYTHON_LIBS=TRUE \ -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \ -D BUILD_TESTING:BOOL=TRUE \ - -D LAMMPS_VERSION=stable_22Jul2025_update1 \ + -D LAMMPS_VERSION=stable_22Jul2025_update2 \ ${CUDA_ARGS} .. cmake --build . -j${NPROC} cmake --install .