Merge remote-tracking branch 'upstream/devel' into pd_add_ut

Author: HydrogenSulfate

.devcontainer/build_cxx.sh

@@ -5,7 +5,7 @@ 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/

.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/workflows/build_cc.yml

@@ -26,7 +26,7 @@ jobs:
         - variant: clang
           dp_variant: clang
     steps:
-    - uses: actions/checkout@v4
+    - uses: actions/checkout@v5
     - uses: actions/setup-python@v5
       with:
         python-version: '3.11'

.github/workflows/build_wheel.yml

@@ -54,7 +54,7 @@ jobs:
             platform_id: manylinux_aarch64
             dp_variant: cpu
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           # https://github.com/pypa/setuptools_scm/issues/480
           fetch-depth: 0
@@ -87,7 +87,7 @@ jobs:
     name: Build source distribution
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           fetch-depth: 0
       - name: Build sdist
@@ -128,7 +128,7 @@ jobs:
     steps:
       - name: Delete huge unnecessary tools folder
         run: rm -rf /opt/hostedtoolcache
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - uses: actions/download-artifact@v5
         with:
           path: source/install/docker/dist

.github/workflows/codeql.yml

@@ -27,7 +27,7 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v4
+      uses: actions/checkout@v5
     - uses: actions/setup-python@v5
       with:
         python-version: '3.11'

.github/workflows/package_c.yml

@@ -25,7 +25,7 @@ jobs:
             tensorflow_version: ">=2.5.0,<2.15"
             filename: libdeepmd_c_cu11.tar.gz
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
         with:
           fetch-depth: 0
       - name: Package C library
@@ -53,7 +53,7 @@ jobs:
     needs: [build_c]
     runs-on: ubuntu-22.04
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: Download artifact
         uses: actions/download-artifact@v5
         with:

.github/workflows/test_cc.yml

@@ -16,7 +16,7 @@ jobs:
       matrix:
         check_memleak: [true, false]
     steps:
-    - uses: actions/checkout@v4
+    - uses: actions/checkout@v5
     - uses: actions/setup-python@v5
       with:
         python-version: '3.11'
@@ -26,7 +26,7 @@ jobs:
     - name: Install Python dependencies
       run: |
         source/install/uv_with_retry.sh pip install --system tensorflow-cpu~=2.18.0 jax==0.5.0
-        export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+        export TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
         source/install/uv_with_retry.sh pip install --system -e .[cpu,test,lmp,jax] mpi4py mpich
         source/install/uv_with_retry.sh pip install --system 'torch==2.7' --index-url https://download.pytorch.org/whl/cpu
     - name: Convert models