Merge remote-tracking branch 'origin/devel' into pt-fix-deep-eval-arr…

…ay-dtype
njzjz · Sep 3, 2024 · cbc6bcf · cbc6bcf
2 parents 511af77 + 1abb89b
commit cbc6bcf
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Showing 10 changed files with 24 additions and 21 deletions.
diff --git a/.github/workflows/test_python.yml b/.github/workflows/test_python.yml
@@ -59,6 +59,7 @@ jobs:
       with:
         name: split-${{ matrix.python }}-${{ matrix.group }}
         path: .test_durations_${{ matrix.group }}
+        include-hidden-files: true
     - uses: codecov/codecov-action@v4
       env:
         CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -29,7 +29,7 @@ repos:
         exclude: ^source/3rdparty
   - repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.6.2
+    rev: v0.6.3
     hooks:
       - id: ruff
         args: ["--fix"]
@@ -146,7 +146,7 @@ repos:
         exclude: .pre-commit-config.yaml|source/lmp
   # customized pylint rules
   - repo: https://github.com/pylint-dev/pylint/
-    rev: v3.2.6
+    rev: v3.2.7
     hooks:
       - id: pylint
         entry: env PYTHONPATH=source/checker pylint

diff --git 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_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.

diff --git a/pyproject.toml b/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"

diff --git a/source/install/build_cc.sh b/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 .

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

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 ${BUILD_TMP_DIR}
 # download LAMMMPS
-LAMMPS_VERSION=stable_2Aug2023_update3
+LAMMPS_VERSION=stable_29Aug2024
 if [ ! -d "lammps-${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

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_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
diff --git a/source/install/test_cc_local.sh b/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 .

diff --git a/source/lmp/fix_dplr.cpp b/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;