bump LAMMPS to stable_2Aug2023_update3 (#3399)

Signed-off-by: Jinzhe Zeng <[email protected]> (cherry picked from commit 7af9e20) Signed-off-by: Jinzhe Zeng <[email protected]>
deepmodeling · Apr 6, 2024 · be311e0 · be311e0
1 parent 0ce3be0
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diff --git a/backend/dynamic_metadata.py b/backend/dynamic_metadata.py
@@ -57,7 +57,7 @@ def dynamic_metadata(
                 "sphinxcontrib-bibtex",
             ],
             "lmp": [
-                "lammps~=2023.8.2.2.0",
+                "lammps~=2023.8.2.3.0",
                 *find_libpython_requires,
             ],
             "ipi": [

diff --git a/doc/install/install-lammps.md b/doc/install/install-lammps.md
@@ -14,18 +14,18 @@ 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_update2.tar.gz
-tar xf stable_2Aug2023_update2.tar.gz
+wget https://github.com/lammps/lammps/archive/stable_2Aug2023_update3.tar.gz
+tar xf stable_2Aug2023_update3.tar.gz
 ```
-The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023_update2`.
+The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023_update3`.
 
 Then, you can [build LAMMPS](https://docs.lammps.org/Build.html) with either make or CMake.
 
 ### With make
 
 Now go into the LAMMPS code and copy the DeePMD-kit module like this
 ```bash
-cd lammps-stable_2Aug2023_update2/src/
+cd lammps-stable_2Aug2023_update3/src/
 cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
 make yes-kspace
 make yes-extra-fix
@@ -51,8 +51,8 @@ make no-user-deepmd
 Now go into the LAMMPS directory and create a directory called `build`:
 
 ```bash
-mkdir -p lammps-stable_2Aug2023_update2/build/
-cd lammps-stable_2Aug2023_update2/build/
+mkdir -p lammps-stable_2Aug2023_update3/build/
+cd lammps-stable_2Aug2023_update3/build/
 ```
 
 Patch the LAMMPS `CMakeLists.txt` file:
@@ -81,15 +81,15 @@ 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_update2.tar.gz
-tar xf stable_2Aug2023_update2.tar.gz
+wget https://github.com/lammps/lammps/archive/stable_2Aug2023_update3.tar.gz
+tar xf stable_2Aug2023_update3.tar.gz
 ```
 
-The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023_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`
+The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023_update3`. 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_update2/build/
-cd lammps-stable_2Aug2023_update2/build/
+mkdir -p lammps-stable_2Aug2023_update3/build/
+cd lammps-stable_2Aug2023_update3/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.
 ```bash

diff --git a/pyproject.toml b/pyproject.toml
@@ -139,10 +139,9 @@ manylinux-x86_64-image = "quay.io/pypa/manylinux_2_28_x86_64:2022-11-19-1b19e81"
 manylinux-aarch64-image = "manylinux_2_28"
 
 [tool.cibuildwheel.macos]
-environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023_update2", DP_ENABLE_IPI="1" }
+environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023_update3", DP_ENABLE_IPI="1" }
 before-all = [
-    # enable MPI for macos-arm64 in the next lammps release for compatibility
-    """if [[ "$CIBW_BUILD" != *macosx_arm64* ]]; then brew install mpich; fi""",
+    """brew install mpich""",
 ]
 repair-wheel-command = """delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel} --ignore-missing-dependencies"""
 
@@ -155,7 +154,7 @@ environment-pass = [
     "DP_PKG_NAME",
     "SETUPTOOLS_SCM_PRETEND_VERSION_FOR_DEEPMD-KIT-CU11",
 ]
-environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023_update2", DP_ENABLE_IPI="1", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" }
+environment = { PIP_PREFER_BINARY="1", DP_LAMMPS_VERSION="stable_2Aug2023_update3", DP_ENABLE_IPI="1", MPI_HOME="/usr/lib64/mpich", PATH="/usr/lib64/mpich/bin:$PATH" }
 before-all = [
     """if [ ! -z "${DP_PKG_NAME}" ]; then sed -i "s/name = \\"deepmd-kit\\"/name = \\"${DP_PKG_NAME}\\"/g" pyproject.toml; fi""",
     """{ if [ "$(uname -m)" = "x86_64" ] ; then yum config-manager --add-repo http://developer.download.nvidia.com/compute/cuda/repos/rhel8/x86_64/cuda-rhel8.repo && yum install -y cuda-nvcc-${CUDA_VERSION/./-} cuda-cudart-devel-${CUDA_VERSION/./-}; fi }""",

diff --git a/source/install/build_cc.sh b/source/install/build_cc.sh
@@ -20,7 +20,12 @@ 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 ${CUDA_ARGS} -DLAMMPS_VERSION=stable_2Aug2023_update2 ..
+cmake -D ENABLE_TENSORFLOW=ON \
+	-D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
+	-D USE_TF_PYTHON_LIBS=TRUE \
+	${CUDA_ARGS} \
+	-D LAMMPS_VERSION=stable_2Aug2023_update3 \
+	..
 cmake --build . -j${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=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_2Aug2023_update2 ..
+cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_2Aug2023_update3 ..
 cmake --build . -j${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 ${BUILD_TMP_DIR}
 # download LAMMMPS
-LAMMPS_VERSION=stable_2Aug2023_update2
+LAMMPS_VERSION=stable_2Aug2023_update3
 if [ ! -d "lammps-${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_update2 ${CUDA_ARGS} ..
+cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_2Aug2023_update3 ${CUDA_ARGS} ..
 cmake --build . -j${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 +18,13 @@ 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_update2 ${CUDA_ARGS} ..
+cmake \
+	-D INSTALL_TENSORFLOW=FALSE \
+	-D USE_TF_PYTHON_LIBS=TRUE \
+	-D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
+	-D BUILD_TESTING:BOOL=TRUE \
+	-D LAMMPS_VERSION=stable_2Aug2023_update3 \
+	${CUDA_ARGS} ..
 cmake --build . -j${NPROC}
 cmake --install .
 ctest --output-on-failure