deepmodeling · wanghan-iapcm · Sep 25, 2023 · Sep 24, 2023
diff --git a/backend/dynamic_metadata.py b/backend/dynamic_metadata.py
@@ -55,8 +55,7 @@ def dynamic_metadata(
                 "sphinxcontrib-bibtex",
             ],
             "lmp": [
-                "lammps~=2023.8.2.0.0; platform_system=='Linux'",
-                "lammps~=2023.8.2.0.0; platform_system!='Linux'",
+                "lammps~=2023.8.2.1.0",
                 *find_libpython_requires,
             ],
             "ipi": [

diff --git a/doc/install/install-lammps.md b/doc/install/install-lammps.md
@@ -14,12 +14,12 @@ make lammps
 DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory, which supports either double or single float precision interface. Now download the LAMMPS code, and uncompress it.
 ```bash
 cd /some/workspace
-wget https://github.com/lammps/lammps/archive/stable_2Aug2023.tar.gz
-tar xf stable_2Aug2023.tar.gz
+wget https://github.com/lammps/lammps/archive/stable_2Aug2023_update1.tar.gz
+tar xf stable_2Aug2023_update1.tar.gz
 ```
-The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023`. Now go into the LAMMPS code and copy the DeePMD-kit module like this
+The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023_update1`. Now go into the LAMMPS code and copy the DeePMD-kit module like this
 ```bash
-cd lammps-stable_2Aug2023/src/
+cd lammps-stable_2Aug2023_update1/src/
 cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
 make yes-kspace
 make yes-extra-fix
@@ -46,15 +46,15 @@ Starting from `8Apr2021`, LAMMPS also provides a plugin mode, allowing one to bu
 Now download the LAMMPS code (`8Apr2021` or later), and uncompress it:
 ```bash
 cd /some/workspace
-wget https://github.com/lammps/lammps/archive/stable_2Aug2023.tar.gz
-tar xf stable_2Aug2023.tar.gz
+wget https://github.com/lammps/lammps/archive/stable_2Aug2023_update1.tar.gz
+tar xf stable_2Aug2023_update1.tar.gz
 ```
 
-The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023`. 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_2Aug2023_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`
 
 ```bash
-mkdir -p lammps-stable_2Aug2023/build/
-cd lammps-stable_2Aug2023/build/
+mkdir -p lammps-stable_2Aug2023_update1/build/
+cd lammps-stable_2Aug2023_update1/build/
 ```
 Now build LAMMPS. Note that `PLUGIN` and `KSPACE` packages must be enabled, and `BUILD_SHARED_LIBS` must be set to `yes`. You can install any other package you want.
 ```bash

diff --git a/pyproject.toml b/pyproject.toml
@@ -117,7 +117,7 @@ manylinux-x86_64-image = "quay.io/pypa/manylinux_2_28_x86_64:2022-11-19-1b19e81"
 manylinux-aarch64-image = "quay.io/pypa/manylinux_2_28_aarch64:2022-11-19-1b19e81"
 
 [tool.cibuildwheel.macos]
-environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023", DP_ENABLE_IPI="1" }
+environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023_update1", DP_ENABLE_IPI="1" }
 before-all = [
     """if [[ "$CIBW_BUILD" != *macosx_arm64* ]]; then brew install mpich; fi""",
 ]
@@ -129,7 +129,7 @@ repair-wheel-command = """if [[ "$CIBW_BUILD" == *macosx_arm64* ]]; then rm -rf
 [tool.cibuildwheel.linux]
 repair-wheel-command = "auditwheel repair --exclude libtensorflow_framework.so.2 --exclude libtensorflow_framework.so.1 --exclude libtensorflow_framework.so --exclude _pywrap_tensorflow_internal.so --exclude libtensorflow_cc.so.2 -w {dest_dir} {wheel}"
 environment-pass = ["CIBW_BUILD", "DP_VARIANT"]
-environment = { PIP_PREFER_BINARY="1", DP_VARIANT="cuda", DP_LAMMPS_VERSION="stable_2Aug2023", DP_ENABLE_IPI="1", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" }
+environment = { PIP_PREFER_BINARY="1", DP_VARIANT="cuda", DP_LAMMPS_VERSION="stable_2Aug2023_update1", DP_ENABLE_IPI="1", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" }
 before-all = [
     """{ if [ "$(uname -m)" = "x86_64" ] ; then curl https://developer.download.nvidia.com/compute/cuda/11.8.0/local_installers/cuda_11.8.0_520.61.05_linux.run -O && bash cuda_11.8.0_520.61.05_linux.run --silent --toolkit; fi }""",
     "yum install -y mpich-devel",

diff --git a/source/install/build_cc.sh b/source/install/build_cc.sh
@@ -20,7 +20,7 @@ NPROC=$(nproc --all)
 BUILD_TMP_DIR=${SCRIPT_PATH}/../build
 mkdir -p ${BUILD_TMP_DIR}
 cd ${BUILD_TMP_DIR}
-cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DUSE_TF_PYTHON_LIBS=TRUE ${CUDA_ARGS} -DLAMMPS_VERSION=stable_2Aug2023 ..
+cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DUSE_TF_PYTHON_LIBS=TRUE ${CUDA_ARGS} -DLAMMPS_VERSION=stable_2Aug2023_update1 ..
 cmake --build . -j${NPROC}
 cmake --install .
 

diff --git 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=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_2Aug2023 ..
+cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_2Aug2023_update1 ..
 cmake --build . -j${NPROC}
 cmake --install .
 cmake --build . --target=lammps

diff --git 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 ${BUILD_TMP_DIR}
 # download LAMMMPS
-LAMMPS_VERSION=stable_2Aug2023
+LAMMPS_VERSION=stable_2Aug2023_update1
 if [ ! -d "lammps-${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
@@ -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_2Aug2023 ${CUDA_ARGS} ..
+cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023_update1 ${CUDA_ARGS} ..
 cmake --build . -j${NPROC}
 cmake --install .
 ctest --output-on-failure
diff --git a/source/install/test_cc_local.sh b/source/install/test_cc_local.sh
@@ -18,7 +18,7 @@ INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test
 BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests
 mkdir -p ${BUILD_TMP_DIR}
 cd ${BUILD_TMP_DIR}
-cmake -DINSTALL_TENSORFLOW=FALSE -DUSE_TF_PYTHON_LIBS=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023 ${CUDA_ARGS} ..
+cmake -DINSTALL_TENSORFLOW=FALSE -DUSE_TF_PYTHON_LIBS=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023_update1 ${CUDA_ARGS} ..
 cmake --build . -j${NPROC}
 cmake --install .
 ctest --output-on-failure