Merge branch 'devel' into xpu

Author: HydrogenSulfate

.devcontainer/build_cxx.sh

@@ -13,7 +13,7 @@ cmake -D ENABLE_TENSORFLOW=ON \
 	-D ENABLE_PYTORCH=ON \
 	-D ENABLE_PADDLE=ON \
 	-D CMAKE_INSTALL_PREFIX=${SCRIPT_PATH}/../dp/ \
-	-D LAMMPS_VERSION=stable_22Jul2025_update1 \
+	-D LAMMPS_VERSION=stable_22Jul2025_update2 \
 	-D CMAKE_BUILD_TYPE=Debug \
 	-D BUILD_TESTING:BOOL=TRUE \
 	-D TENSORFLOW_ROOT=${TENSORFLOW_ROOT} \

.github/dependabot.yml

@@ -5,3 +5,8 @@ updates:
     schedule:
       interval: "weekly"
     target-branch: "devel"
+  - package-ecosystem: "pip"
+    directory: "/"
+    schedule:
+      interval: "weekly"
+    target-branch: "devel"

.github/workflows/build_cc.yml

@@ -29,14 +29,13 @@ jobs:
         - variant: clang
           dp_variant: clang
     steps:
-    - uses: actions/checkout@v5
+    - uses: actions/checkout@v6
     - uses: actions/setup-python@v6
       with:
         python-version: '3.11'
     - uses: lukka/get-cmake@latest
     - run: python -m pip install uv
-    - run: source/install/uv_with_retry.sh pip install --system tensorflow
-    - run: source/install/uv_with_retry.sh pip install --system 'torch==2.8.*' --index-url https://download.pytorch.org/whl/cpu
+    - run: source/install/uv_with_retry.sh pip install --system --group pin_tensorflow_cpu --group pin_pytorch_cpu --torch-backend cpu
     - run: |
          wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
          && sudo dpkg -i cuda-keyring_1.0-1_all.deb \

.github/workflows/build_wheel.yml

@@ -57,7 +57,7 @@ jobs:
             platform_id: manylinux_aarch64
             dp_variant: cpu
     steps:
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
         with:
           # https://github.com/pypa/setuptools_scm/issues/480
           fetch-depth: 0
@@ -73,7 +73,7 @@ jobs:
           rm -rf .git
         if: matrix.dp_pkg_name == 'deepmd-kit-cu11'
       - name: Build wheels
-        uses: pypa/cibuildwheel@v3.2
+        uses: pypa/cibuildwheel@v3.3
         env:
           CIBW_BUILD_VERBOSITY: 1
           CIBW_ARCHS: all
@@ -90,7 +90,7 @@ jobs:
     name: Build source distribution
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
         with:
           fetch-depth: 0
       - name: Build sdist
@@ -131,7 +131,7 @@ jobs:
     steps:
       - name: Delete huge unnecessary tools folder
         run: rm -rf /opt/hostedtoolcache
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
       - uses: actions/download-artifact@v6
         with:
           path: source/install/docker/dist

.github/workflows/codeql.yml

@@ -30,7 +30,7 @@ jobs:
 
     steps:
     - name: Checkout repository
-      uses: actions/checkout@v5
+      uses: actions/checkout@v6
     - uses: actions/setup-python@v6
       with:
         python-version: '3.11'
@@ -43,8 +43,8 @@ jobs:
          && sudo dpkg -i cuda-keyring_1.0-1_all.deb \
          && sudo apt-get update \
          && sudo apt-get -y install cuda-cudart-dev-12-2 cuda-nvcc-12-2
-        python -m pip install tensorflow
-        python -m pip install 'torch==2.8.*' --index-url https://download.pytorch.org/whl/cpu
+        python -m pip install uv
+        uv pip install --system --group pin_tensorflow_cpu --group pin_pytorch_cpu --torch-backend cpu
       env:
         DEBIAN_FRONTEND: noninteractive
     # Initializes the CodeQL tools for scanning.

.github/workflows/copilot-setup-steps.yml

@@ -30,7 +30,7 @@ jobs:
     # If you do not check out your code, Copilot will do this for you.
     steps:
       - name: Checkout code
-        uses: actions/checkout@v5
+        uses: actions/checkout@v6
 
       - name: Set up Python
         uses: actions/setup-python@v6
@@ -49,10 +49,7 @@ jobs:
         run: echo "VIRTUAL_ENV=$PWD/venv" >> $GITHUB_ENV && echo "$PWD/venv/bin" >> $GITHUB_PATH
 
       - name: Install base dependencies
-        run: uv pip install tensorflow-cpu
-
-      - name: Install PyTorch
-        run: uv pip install torch --index-url https://download.pytorch.org/whl/cpu
+        run: uv pip install --group pin_tensorflow_cpu --group pin_pytorch_cpu --torch-backend cpu
 
       - name: Build Python package
         run: uv pip install -e .[cpu,test]

.github/workflows/package_c.yml

@@ -28,7 +28,17 @@ jobs:
             tensorflow_version: ">=2.5.0,<2.15"
             filename: libdeepmd_c_cu11.tar.gz
     steps:
-      - uses: actions/checkout@v5
+      - name: Free Disk Space (Ubuntu)
+        uses: insightsengineering/disk-space-reclaimer@v1
+        with:
+          tools-cache: true
+          android: true
+          dotnet: true
+          haskell: true
+          large-packages: true
+          swap-storage: true
+          docker-images: true
+      - uses: actions/checkout@v6
         with:
           fetch-depth: 0
       - name: Package C library
@@ -56,7 +66,7 @@ jobs:
     needs: [build_c]
     runs-on: ubuntu-22.04
     steps:
-      - uses: actions/checkout@v5
+      - uses: actions/checkout@v6
       - name: Download artifact
         uses: actions/download-artifact@v6
         with:

.github/workflows/test_cc.yml

@@ -19,7 +19,7 @@ jobs:
       matrix:
         check_memleak: [true, false]
     steps:
-    - uses: actions/checkout@v5
+    - uses: actions/checkout@v6
     - uses: actions/setup-python@v6
       with:
         python-version: '3.11'
@@ -28,10 +28,9 @@ jobs:
     - run: python -m pip install uv
     - name: Install Python dependencies
       run: |
-        source/install/uv_with_retry.sh pip install --system tensorflow-cpu~=2.18.0 jax==0.5.0
+        source/install/uv_with_retry.sh pip install --system --group pin_tensorflow_cpu --group pin_pytorch_cpu --group pin_jax --torch-backend cpu
         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==2.8.*' --index-url https://download.pytorch.org/whl/cpu
     - name: Convert models
       run: source/tests/infer/convert-models.sh
     # https://github.com/actions/runner-images/issues/9491

.github/workflows/test_cuda.yml

@@ -25,7 +25,7 @@ jobs:
     steps:
     - name: Make sudo and git work
       run: apt-get update && apt-get install -y sudo git
-    - uses: actions/checkout@v5
+    - uses: actions/checkout@v6
     - uses: actions/setup-python@v6
       with:
         python-version: '3.11'
@@ -43,7 +43,7 @@ jobs:
          && sudo apt-get -y install cuda-12-3 libcudnn8=8.9.5.*-1+cuda12.3
       if: false  # skip as we use nvidia image
     - run: python -m pip install -U uv
-    - run: source/install/uv_with_retry.sh pip install --system "tensorflow~=2.18.0rc2" "torch~=2.7.0" "jax[cuda12]==0.5.0"
+    - run: source/install/uv_with_retry.sh pip install --system --group pin_tensorflow_gpu --group pin_pytorch_gpu --group pin_jax "jax[cuda12]"
     - run: |
         export PYTORCH_ROOT=$(python -c 'import torch;print(torch.__path__[0])')
         export TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')

.github/workflows/test_python.yml

@@ -22,17 +22,16 @@ jobs:
         python: ["3.9", "3.12"]
 
     steps:
-    - uses: actions/checkout@v5
+    - uses: actions/checkout@v6
     - uses: actions/setup-python@v6
       with:
         python-version: ${{ matrix.python }}
     - run: python -m pip install -U uv
     - run: |
-        source/install/uv_with_retry.sh pip install --system openmpi tensorflow-cpu~=2.18.0
-        source/install/uv_with_retry.sh pip install --system torch -i https://download.pytorch.org/whl/cpu
+        source/install/uv_with_retry.sh pip install --system openmpi --group pin_tensorflow_cpu --group pin_pytorch_cpu --torch-backend cpu
         export TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
         export PYTORCH_ROOT=$(python -c 'import torch;print(torch.__path__[0])')
-        source/install/uv_with_retry.sh pip install --system -e .[test,jax] mpi4py "jax==0.5.0;python_version>='3.10'"
+        source/install/uv_with_retry.sh pip install --system -e .[test,jax] mpi4py --group pin_jax
         source/install/uv_with_retry.sh pip install --system -U setuptools
         source/install/uv_with_retry.sh pip install --system horovod --no-build-isolation
         source/install/uv_with_retry.sh pip install --system --pre "paddlepaddle" -i https://www.paddlepaddle.org.cn/packages/stable/cpu/