Merge remote-tracking branch 'upstream/master' into copilot/fix-4506

Author: njzjz-bot

.devcontainer/README.md

@@ -13,7 +13,7 @@ The following packages are installed into the Python environment `.venv`:
 - LAMMPS
 - MPICH
 - CMake
-- pre-commit (including hooks)
+- prek (including hooks)
 - Test packages including pytest
 - Doc packages including sphinx
 

.devcontainer/build_cxx.sh

@@ -5,15 +5,15 @@ NPROC=$(nproc --all)
 SCRIPT_PATH=$(dirname $(realpath -s $0))
 
 export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
-TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
 
 mkdir -p ${SCRIPT_PATH}/../buildcxx/
 cd ${SCRIPT_PATH}/../buildcxx/
 cmake -D ENABLE_TENSORFLOW=ON \
 	-D ENABLE_PYTORCH=ON \
 	-D ENABLE_PADDLE=ON \
 	-D CMAKE_INSTALL_PREFIX=${SCRIPT_PATH}/../dp/ \
-	-D LAMMPS_VERSION=stable_29Aug2024_update1 \
+	-D LAMMPS_VERSION=stable_22Jul2025_update2 \
 	-D CMAKE_BUILD_TYPE=Debug \
 	-D BUILD_TESTING:BOOL=TRUE \
 	-D TENSORFLOW_ROOT=${TENSORFLOW_ROOT} \

.devcontainer/build_py.sh

@@ -5,4 +5,4 @@ SCRIPT_PATH=$(dirname $(realpath -s $0))
 cd ${SCRIPT_PATH}/..
 
 uv sync --dev --python 3.12 --extra cpu --extra torch --extra jax --extra lmp --extra test --extra docs
-pre-commit install
+prek install

.devcontainer/devcontainer.json

@@ -6,12 +6,11 @@
   "features": {
     "ghcr.io/devcontainers/features/github-cli:1": {}
   },
-  "postCreateCommand": ".devcontainer/build_py.sh && .devcontainer/download_libtorch.sh && .devcontainer/build_cxx.sh && pre-commit install-hooks",
+  "postCreateCommand": ".devcontainer/build_py.sh && .devcontainer/download_libtorch.sh && .devcontainer/build_cxx.sh && prek install-hooks",
   "remoteEnv": {
     "PATH": "${containerEnv:PATH}:${containerWorkspaceFolder}/.venv/bin",
     "DP_ENABLE_PYTORCH": "1",
     "DP_VARIANT": "cpu",
-    "LMP_CXX11_ABI_0": "1",
     "UV_EXTRA_INDEX_URL": "https://download.pytorch.org/whl/cpu"
   }
 }

.devcontainer/download_libtorch.sh

@@ -4,5 +4,5 @@ set -ev
 SCRIPT_PATH=$(dirname $(realpath -s $0))
 cd ${SCRIPT_PATH}/..
 
-wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.7.0%2Bcpu.zip -O ~/libtorch.zip
+wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.8.0%2Bcpu.zip -O ~/libtorch.zip
 unzip ~/libtorch.zip

.devcontainer/gdb_lmp

@@ -2,7 +2,7 @@
 SCRIPT_PATH=$(dirname $(realpath -s $0))
 
 export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
-TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
 
 env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
 	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \

.devcontainer/gdb_pytest_lmp

@@ -2,7 +2,7 @@
 SCRIPT_PATH=$(dirname $(realpath -s $0))/../..
 
 export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
-TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
 
 env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
 	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \

.devcontainer/lmp

@@ -2,7 +2,7 @@
 SCRIPT_PATH=$(dirname $(realpath -s $0))
 
 export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
-TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
 
 env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
 	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \

.devcontainer/pytest_lmp

@@ -2,7 +2,7 @@
 SCRIPT_PATH=$(dirname $(realpath -s $0))/../..
 
 export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
-TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
 
 env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
 	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \

.github/ISSUE_TEMPLATE/bug-report.yml

@@ -37,6 +37,7 @@ body:
         - docker
         - pip
         - Built from source
+        - dp1s
         - Others (write below)
     validations:
       required: true