chore: bump LAMMPS to stable_22Jul2025

.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/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

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,
         ],
     }
 

backend/read_env.py

@@ -119,6 +119,7 @@ def get_argument_from_env() -> tuple[str, list, list, dict, str, str]:
 
     cmake_args = [
         "-DBUILD_PY_IF:BOOL=TRUE",
+        f"-DCIBUILDWHEEL={os.environ.get('CIBUILDWHEEL', '0')}",
         *cmake_args,
     ]
     return (

deepmd/lmp.py

@@ -81,7 +81,6 @@ def get_library_path(module: str, filename: str) -> list[str]:
 pt_dir = os.path.join(torch.__path__[0], "lib")
 op_dir = str(SHARED_LIB_DIR)
 
-
 cuda_library_paths = []
 if platform.system() == "Linux":
     cuda_library_paths.extend(

deepmd/lmp_check_build.py

@@ -0,0 +1,19 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from deepmd.env import (
+    GLOBAL_CONFIG,
+)
+
+if GLOBAL_CONFIG.get("lammps_version", "") == "":
+
+    def get_op_dir() -> str:
+        """Get the directory of the deepmd-kit OP library."""
+        # empty
+        return ""
+else:
+    from deepmd.lmp import (
+        get_op_dir,
+    )
+
+__all__ = [
+    "get_op_dir",
+]

deepmd/pt/cxx_op.py

@@ -1,5 +1,12 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
 import platform
+from ctypes import (
+    CDLL,
+    RTLD_GLOBAL,
+)
+from importlib import (
+    metadata,
+)
 
 import torch
 from packaging.version import (
@@ -87,6 +94,29 @@ def load_library(module_name: str) -> bool:
     return False
 
 
+def load_mpi_library() -> None:
+    """Load MPI library.
+
+    When building with cibuildwheel, the link to the MPI library is lost
+    after the wheel is repaired.
+    """
+    if platform.system() == "Linux":
+        libname = "libmpi.so.*"
+    elif platform.system() == "Darwin":
+        libname = "libmpi.*.dylib"
+    else:
+        raise RuntimeError("Unsupported platform")
+    MPI_LIB = next(p for p in metadata.files("mpich") if p.match(libname)).locate()
+    # use CDLL to load the library
+    CDLL(MPI_LIB, mode=RTLD_GLOBAL)
+
+
+if GLOBAL_CONFIG.get("cibuildwheel", "0") == "1" and platform.system() in (
+    "Linux",
+    "Darwin",
+):
+    load_mpi_library()
+
 ENABLE_CUSTOMIZED_OP = load_library("deepmd_op_pt")
 
 __all__ = [

doc/install/easy-install.md

@@ -227,4 +227,4 @@ If your platform is not supported, or you want to build against the installed ba
 pip install deepmd-kit[gpu,cu12,lmp,ipi]
 ```
 
-MPICH is required for parallel running.
+MPICH will be installed automatically - you do not need to install a MPI library by yourself.

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_29Aug2024_update1.tar.gz
-tar xf stable_29Aug2024_update1.tar.gz
+wget https://github.com/lammps/lammps/archive/stable_22Jul2025.tar.gz
+tar xf stable_22Jul2025.tar.gz
 ```
 
-The source code of LAMMPS is stored in the directory `lammps-stable_29Aug2024_update1`.
+The source code of LAMMPS is stored in the directory `lammps-stable_22Jul2025`.
 
 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_29Aug2024_update1/src/
+cd lammps-stable_22Jul2025/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_29Aug2024_update1/build/
-cd lammps-stable_29Aug2024_update1/build/
+mkdir -p lammps-stable_22Jul2025/build/
+cd lammps-stable_22Jul2025/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_29Aug2024_update1.tar.gz
-tar xf stable_29Aug2024_update1.tar.gz
+wget https://github.com/lammps/lammps/archive/stable_22Jul2025.tar.gz
+tar xf stable_22Jul2025.tar.gz
 ```
 
-The source code of LAMMPS is stored in the directory `lammps-stable_29Aug2024_update1`. 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_22Jul2025`. 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_29Aug2024_update1/build/
-cd lammps-stable_29Aug2024_update1/build/
+mkdir -p lammps-stable_22Jul2025/build/
+cd lammps-stable_22Jul2025/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.

pyproject.toml

@@ -58,7 +58,7 @@ requires-python = ">=3.9"
 keywords = ["deepmd"]
 
 [project.entry-points."lammps.plugins"]
-deepmd = "deepmd.lmp:get_op_dir"
+deepmd = "deepmd.lmp_check_build:get_op_dir"
 
 [project.entry-points."dpgui"]
 "DeePMD-kit" = "deepmd.utils.argcheck:gen_args"
@@ -108,7 +108,7 @@ docs = [
     "sphinx-remove-toctrees",
 ]
 lmp = [
-    "lammps~=2024.8.29.1.0",
+    "lammps[mpi]~=2025.7.22.0.2",
 ]
 ipi = [
     "ipi",
@@ -238,14 +238,11 @@ manylinux-x86_64-image = "quay.io/pypa/manylinux_2_28_x86_64:2022-11-19-1b19e81"
 manylinux-aarch64-image = "manylinux_2_28"
 
 [tool.cibuildwheel.macos]
-before-all = [
-    '''pip install mpich''',
-]
 repair-wheel-command = """delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel} --ignore-missing-dependencies"""
 
 [tool.cibuildwheel.macos.environment]
 PIP_PREFER_BINARY = "1"
-DP_LAMMPS_VERSION = "stable_29Aug2024_update1"
+DP_LAMMPS_VERSION = "stable_22Jul2025"
 DP_ENABLE_IPI = "1"
 DP_ENABLE_PYTORCH = "1"
 DP_ENABLE_PADDLE = "1"
@@ -259,7 +256,7 @@ inherit.environment = "append"
 environment.MACOSX_DEPLOYMENT_TARGET = "11.0"
 
 [tool.cibuildwheel.linux]
-repair-wheel-command = "auditwheel repair --exclude libtensorflow_framework.so.2 --exclude libtensorflow_framework.so.1 --exclude libtensorflow_framework.so --exclude _pywrap_tensorflow_internal.so --exclude libtensorflow_cc.so.2 --exclude libc10.so --exclude libtorch.so --exclude libtorch_cpu.so -w {dest_dir} {wheel}"
+repair-wheel-command = "auditwheel repair --exclude libtensorflow_framework.so.2 --exclude libtensorflow_framework.so.1 --exclude libtensorflow_framework.so --exclude _pywrap_tensorflow_internal.so --exclude libtensorflow_cc.so.2 --exclude libc10.so --exclude libtorch.so --exclude libtorch_cpu.so --exclude libmpi.so.12 -w {dest_dir} {wheel}"
 environment-pass = [
     "CIBW_BUILD",
     "DP_VARIANT",
@@ -272,7 +269,6 @@ before-all = [
     # https://almalinux.org/blog/2023-12-20-almalinux-8-key-update/
     """rpm --import https://repo.almalinux.org/almalinux/RPM-GPG-KEY-AlmaLinux""",
     """{ if [ "$(uname -m)" = "x86_64" ] ; then yum config-manager --add-repo http://developer.download.nvidia.com/compute/cuda/repos/rhel8/x86_64/cuda-rhel8.repo && yum install -y cuda-nvcc-${CUDA_VERSION/./-} cuda-cudart-devel-${CUDA_VERSION/./-}; fi }""",
-    '''/opt/python/cp311-cp311/bin/python -m pip install mpich''',
     # uv is not available in the old manylinux image
     """{ if [ "$(uname -m)" = "x86_64" ] ; then pipx install uv; fi }""",
 ]
@@ -282,18 +278,14 @@ before-build = [
 ]
 [tool.cibuildwheel.linux.environment]
 PIP_PREFER_BINARY = "1"
-DP_LAMMPS_VERSION = "stable_29Aug2024_update1"
+DP_LAMMPS_VERSION = "stable_22Jul2025"
 DP_ENABLE_IPI = "1"
 DP_ENABLE_PYTORCH = "1"
 DP_ENABLE_PADDLE = "1"
-MPI_HOME = "/usr/lib64/mpich"
-PATH = "/usr/lib64/mpich/bin:$PATH"
 # use CPU version of torch for building, which should also work for GPU
 # note: uv has different behavior from pip on extra index url
 # https://github.com/astral-sh/uv/blob/main/PIP_COMPATIBILITY.md#packages-that-exist-on-multiple-indexes
 UV_EXTRA_INDEX_URL = "https://download.pytorch.org/whl/cpu"
-# trick to find the correction version of mpich
-CMAKE_PREFIX_PATH="/opt/python/cp311-cp311/"
 
 [tool.cibuildwheel.windows]
 test-extras = ["cpu", "torch", "paddle"]

source/config/run_config.ini

@@ -18,3 +18,5 @@ PD_VERSION = @PADDLE_VERSION@
 PD_INFERENCE_DIR = @PADDLE_INFERENCE_DIR@
 MODEL_VERSION=@MODEL_VERSION@
 DP_VARIANT=@DP_VARIANT@
+LAMMPS_VERSION = @LAMMPS_VERSION@
+CIBUILDWHEEL = @CIBUILDWHEEL@

source/install/build_cc.sh

@@ -26,7 +26,7 @@ cmake -D ENABLE_TENSORFLOW=ON \
 	-D USE_TF_PYTHON_LIBS=TRUE \
 	-D USE_PT_PYTHON_LIBS=TRUE \
 	${CUDA_ARGS} \
-	-D LAMMPS_VERSION=stable_29Aug2024_update1 \
+	-D LAMMPS_VERSION=stable_22Jul2025 \
 	..
 cmake --build . -j${NPROC}
 cmake --install .

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=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_29Aug2024_update1 ..
+cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_22Jul2025 ..
 cmake --build . -j${NPROC}
 cmake --install .
 cmake --build . --target=lammps

source/install/build_lammps.sh

@@ -14,7 +14,7 @@ BUILD_TMP_DIR=${SCRIPT_PATH}/../build_lammps
 mkdir -p ${BUILD_TMP_DIR}
 cd ${BUILD_TMP_DIR}
 # download LAMMMPS
-LAMMPS_VERSION=stable_29Aug2024_update1
+LAMMPS_VERSION=stable_22Jul2025
 if [ ! -d "lammps-${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

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_29Aug2024_update1 ${CUDA_ARGS} ..
+cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_22Jul2025 ${CUDA_ARGS} ..
 cmake --build . -j${NPROC}
 cmake --install .
 ctest --output-on-failure

source/install/test_cc_local.sh

@@ -28,7 +28,7 @@ cmake \
 	-D USE_PT_PYTHON_LIBS=TRUE \
 	-D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
 	-D BUILD_TESTING:BOOL=TRUE \
-	-D LAMMPS_VERSION=stable_29Aug2024_update1 \
+	-D LAMMPS_VERSION=stable_22Jul2025 \
 	${CUDA_ARGS} ..
 cmake --build . -j${NPROC}
 cmake --install .