fix: bump LAMMPS to stable_29Aug2024 (deepmodeling#4088)

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit


- **New Features**
- Updated installation instructions for the DeePMD-kit to reference the
latest LAMMPS version `stable_29Aug2024`, ensuring compatibility and
access to new features.
- Introduced new member variables in the `FixDPLR` class to enhance
functionality related to scalar and vector processing.

- **Bug Fixes**
- Upgraded LAMMPS version in various build and test scripts to the
latest stable release, potentially resolving issues and improving
performance.

- **Documentation**
- Revised installation documentation to reflect the changes in
versioning and ensure users have the most accurate guidance for setup.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>

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_2Aug2023_update3.tar.gz
-tar xf stable_2Aug2023_update3.tar.gz
+wget https://github.com/lammps/lammps/archive/stable_29Aug2024.tar.gz
+tar xf stable_29Aug2024.tar.gz
 ```
 
-The source code of LAMMPS is stored in the directory `lammps-stable_2Aug2023_update3`.
+The source code of LAMMPS is stored in the directory `lammps-stable_29Aug2024`.
 
 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_2Aug2023_update3/src/
+cd lammps-stable_29Aug2024/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_2Aug2023_update3/build/
-cd lammps-stable_2Aug2023_update3/build/
+mkdir -p lammps-stable_29Aug2024/build/
+cd lammps-stable_29Aug2024/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_2Aug2023_update3.tar.gz
-tar xf stable_2Aug2023_update3.tar.gz
+wget https://github.com/lammps/lammps/archive/stable_29Aug2024.tar.gz
+tar xf stable_29Aug2024.tar.gz
 ```
 
-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`
+The source code of LAMMPS is stored in the directory `lammps-stable_29Aug2024`. 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_update3/build/
-cd lammps-stable_2Aug2023_update3/build/
+mkdir -p lammps-stable_29Aug2024/build/
+cd lammps-stable_29Aug2024/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.

pyproject.toml

@@ -104,7 +104,7 @@ docs = [
     "sphinxcontrib-moderncmakedomain",
 ]
 lmp = [
-    "lammps~=2023.8.2.3.0",
+    "lammps~=2024.8.29.0.0",
 ]
 ipi = [
     "ipi",
@@ -222,7 +222,7 @@ repair-wheel-command = """delocate-wheel --require-archs {delocate_archs} -w {de
 
 [tool.cibuildwheel.macos.environment]
 PIP_PREFER_BINARY = "1"
-DP_LAMMPS_VERSION = "stable_2Aug2023_update3"
+DP_LAMMPS_VERSION = "stable_29Aug2024"
 DP_ENABLE_IPI = "1"
 DP_ENABLE_PYTORCH = "1"
 # for unclear reason, when enabling PyTorch, OpenMP is found accidentally
@@ -258,7 +258,7 @@ before-build = [
 ]
 [tool.cibuildwheel.linux.environment]
 PIP_PREFER_BINARY = "1"
-DP_LAMMPS_VERSION = "stable_2Aug2023_update3"
+DP_LAMMPS_VERSION = "stable_29Aug2024"
 DP_ENABLE_IPI = "1"
 DP_ENABLE_PYTORCH = "1"
 MPI_HOME = "/usr/lib64/mpich"

source/install/build_cc.sh

@@ -25,7 +25,7 @@ cmake -D ENABLE_TENSORFLOW=ON \
 	-D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
 	-D USE_TF_PYTHON_LIBS=TRUE \
 	${CUDA_ARGS} \
-	-D LAMMPS_VERSION=stable_2Aug2023_update3 \
+	-D LAMMPS_VERSION=stable_29Aug2024 \
 	..
 cmake --build . -j${NPROC}
 cmake --install .

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=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_2Aug2023_update3 ..
+cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_29Aug2024 ..
 cmake --build . -j${NPROC}
 cmake --install .
 cmake --build . --target=lammps

source/install/build_lammps.sh

@@ -14,7 +14,7 @@ BUILD_TMP_DIR=${SCRIPT_PATH}/../build_lammps
 mkdir -p ${BUILD_TMP_DIR}
 cd ${BUILD_TMP_DIR}
 # download LAMMMPS
-LAMMPS_VERSION=stable_2Aug2023_update3
+LAMMPS_VERSION=stable_29Aug2024
 if [ ! -d "lammps-${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

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_update3 ${CUDA_ARGS} ..
+cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_29Aug2024 ${CUDA_ARGS} ..
 cmake --build . -j${NPROC}
 cmake --install .
 ctest --output-on-failure

source/install/test_cc_local.sh

@@ -25,7 +25,7 @@ cmake \
 	-D USE_TF_PYTHON_LIBS=TRUE \
 	-D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
 	-D BUILD_TESTING:BOOL=TRUE \
-	-D LAMMPS_VERSION=stable_2Aug2023_update3 \
+	-D LAMMPS_VERSION=stable_29Aug2024 \
 	${CUDA_ARGS} ..
 cmake --build . -j${NPROC}
 cmake --install .

source/lmp/fix_dplr.cpp

@@ -56,7 +56,9 @@ FixDPLR::FixDPLR(LAMMPS *lmp, int narg, char **arg)
 #endif
 
   scalar_flag = 1;
+  extscalar = 1;
   vector_flag = 1;
+  extvector = 1;
   size_vector = 3;
   qe2f = force->qe2f;
   xstyle = ystyle = zstyle = NONE;