Merge branch 'devel' into 0726_devel_zbl_ft

Author: iProzd

.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=${SCRIPT_PATH}/../dp/ \
-	-D LAMMPS_VERSION=stable_29Aug2024_update1 \
+	-D LAMMPS_VERSION=stable_22Jul2025 \
 	-D CMAKE_BUILD_TYPE=Debug \
 	-D BUILD_TESTING:BOOL=TRUE \
 	-D TENSORFLOW_ROOT=${TENSORFLOW_ROOT} \

.devcontainer/devcontainer.json

@@ -11,7 +11,6 @@
     "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"
   }
 }

.github/workflows/build_wheel.yml

@@ -70,7 +70,7 @@ jobs:
           rm -rf .git
         if: matrix.dp_pkg_name == 'deepmd-kit-cu11'
       - name: Build wheels
-        uses: pypa/cibuildwheel@v3.0
+        uses: pypa/cibuildwheel@v3.1
         env:
           CIBW_BUILD_VERBOSITY: 1
           CIBW_ARCHS: all
@@ -106,7 +106,7 @@ jobs:
       id-token: write
     if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/v')
     steps:
-      - uses: actions/download-artifact@v4
+      - uses: actions/download-artifact@v5
         with:
           pattern: cibw-*
           path: dist
@@ -129,7 +129,7 @@ jobs:
       - name: Delete huge unnecessary tools folder
         run: rm -rf /opt/hostedtoolcache
       - uses: actions/checkout@v4
-      - uses: actions/download-artifact@v4
+      - uses: actions/download-artifact@v5
         with:
           path: source/install/docker/dist
           pattern: cibw-*-manylinux_x86_64-cu${{ matrix.cuda_version }}*
@@ -162,7 +162,7 @@ jobs:
     needs: [build_wheels, build_sdist]
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/download-artifact@v4
+      - uses: actions/download-artifact@v5
         with:
           path: dist/packages
           pattern: cibw-*

.github/workflows/package_c.yml

@@ -22,7 +22,7 @@ jobs:
             tensorflow_version: ""
             filename: libdeepmd_c.tar.gz
           - tensorflow_build_version: "2.14"
-            tensorflow_version: ">=2.5.0rc0,<2.15"
+            tensorflow_version: ">=2.5.0,<2.15"
             filename: libdeepmd_c_cu11.tar.gz
     steps:
       - uses: actions/checkout@v4
@@ -55,7 +55,7 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - name: Download artifact
-        uses: actions/download-artifact@v4
+        uses: actions/download-artifact@v5
         with:
           pattern: libdeepmd_c-*
           merge-multiple: true

.github/workflows/test_cc.yml

@@ -41,7 +41,6 @@ jobs:
         OMP_NUM_THREADS: 1
         TF_INTRA_OP_PARALLELISM_THREADS: 1
         TF_INTER_OP_PARALLELISM_THREADS: 1
-        LMP_CXX11_ABI_0: 1
         CMAKE_GENERATOR: Ninja
         CXXFLAGS: ${{ matrix.check_memleak && '-fsanitize=leak' || '' }}
         LSAN_OPTIONS: suppressions=${{ github.workspace }}/.github/workflows/suppr.txt

.github/workflows/test_cuda.yml

@@ -30,10 +30,6 @@ jobs:
       with:
         python-version: '3.11'
         # cache: 'pip'
-    - name: Setup MPI
-      uses: mpi4py/setup-mpi@v1
-      with:
-        mpi: mpich
     - name: Install wget and unzip
       run: apt-get update && apt-get install -y wget unzip
     - uses: lukka/get-cmake@latest
@@ -74,7 +70,6 @@ jobs:
         OMP_NUM_THREADS: 1
         TF_INTRA_OP_PARALLELISM_THREADS: 1
         TF_INTER_OP_PARALLELISM_THREADS: 1
-        LMP_CXX11_ABI_0: 1
         CMAKE_GENERATOR: Ninja
         DP_VARIANT: cuda
         DP_USE_MPICH2: 1

.github/workflows/test_python.yml

@@ -96,7 +96,7 @@ jobs:
         key: test2-durations-combined-${{ matrix.python }}-${{ github.sha }}
         restore-keys: test2-durations-combined-${{ matrix.python }}
     - name: Download artifacts
-      uses: actions/download-artifact@v4
+      uses: actions/download-artifact@v5
       with:
         pattern: split-${{ matrix.python }}-*
         merge-multiple: true

.pre-commit-config.yaml

@@ -2,7 +2,7 @@
 # See https://pre-commit.com/hooks.html for more hooks
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v5.0.0
+    rev: v6.0.0
     hooks:
       - id: trailing-whitespace
         exclude: "^.+\\.pbtxt$"
@@ -29,7 +29,7 @@ repos:
         exclude: ^source/3rdparty
   - repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.12.4
+    rev: v0.12.8
     hooks:
       - id: ruff
         args: ["--fix"]
@@ -84,7 +84,7 @@ repos:
       - id: cmake-format
       #- id: cmake-lint
   - repo: https://github.com/njzjz/mirrors-bibtex-tidy
-    rev: v1.13.0
+    rev: v1.14.0
     hooks:
       - id: bibtex-tidy
         args:
@@ -154,7 +154,7 @@ repos:
         exclude: .pre-commit-config.yaml|source/lmp
   # customized pylint rules
   - repo: https://github.com/pylint-dev/pylint/
-    rev: v3.3.7
+    rev: v3.3.8
     hooks:
       - id: pylint
         entry: env PYTHONPATH=source/checker pylint

backend/dp_backend.py

@@ -1,6 +1,8 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
 """A PEP-517 backend to find TensorFlow."""
 
+import os
+
 from scikit_build_core import build as _orig
 
 from .find_pytorch import (
@@ -39,10 +41,15 @@ def __dir__() -> list[str]:
 def get_requires_for_build_wheel(
     config_settings: dict,
 ) -> list[str]:
+    if os.environ.get("CIBUILDWHEEL", "0") == "1":
+        cibw_deps = ["mpich"]
+    else:
+        cibw_deps = []
     return (
         _orig.get_requires_for_build_wheel(config_settings)
         + find_tensorflow()[1]
         + find_pytorch()[1]
+        + cibw_deps
     )
 
 

backend/find_pytorch.py

@@ -124,6 +124,11 @@ def get_pt_requirement(pt_version: str = "") -> dict:
             raise RuntimeError("Unsupported CUDA version") from None
     if pt_version == "":
         pt_version = os.environ.get("PYTORCH_VERSION", "")
+    if os.environ.get("CIBUILDWHEEL", "0") == "1":
+        # PyTorch OP library is built against mpich
+        mpi_requirement = ["mpich"]
+    else:
+        mpi_requirement = []
 
     return {
         "torch": [
@@ -134,7 +139,8 @@ def get_pt_requirement(pt_version: str = "") -> dict:
             f"torch=={Version(pt_version).base_version}.*"
             if pt_version != ""
             # https://github.com/pytorch/pytorch/commit/7e0c26d4d80d6602aed95cb680dfc09c9ce533bc
-            else "torch>=2.1.0"
+            else "torch>=2.1.0",
+            *mpi_requirement,
         ],
     }