deepmd-kit 3.1.1__tar.gz → 3.1.2__tar.gz

{deepmd_kit-3.1.1 → deepmd_kit-3.1.2}/.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} \

{deepmd_kit-3.1.1 → deepmd_kit-3.1.2}/.pre-commit-config.yaml

@@ -22,14 +22,14 @@ repos:
       - id: check-toml
   # Python
   - repo: https://github.com/PyCQA/isort
-    rev: 6.0.1
+    rev: 7.0.0
     hooks:
       - id: isort
         files: \.py$
         exclude: ^source/3rdparty
   - repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.13.2
+    rev: v0.14.8
     hooks:
       - id: ruff
         args: ["--fix"]
@@ -60,7 +60,7 @@ repos:
       - id: blacken-docs
   # C++
   - repo: https://github.com/pre-commit/mirrors-clang-format
-    rev: v21.1.2
+    rev: v21.1.7
     hooks:
       - id: clang-format
         exclude: ^(source/3rdparty|source/lib/src/gpu/cudart/.+\.inc|.+\.ipynb$|.+\.json$)
@@ -154,7 +154,7 @@ repos:
         exclude: .pre-commit-config.yaml|source/lmp
   # customized pylint rules
   - repo: https://github.com/pylint-dev/pylint/
-    rev: v3.3.8
+    rev: v4.0.4
     hooks:
       - id: pylint
         entry: env PYTHONPATH=source/checker pylint

{deepmd_kit-3.1.1 → deepmd_kit-3.1.2}/CONTRIBUTING.md

@@ -145,4 +145,4 @@ Now, your PR is successfully submitted! After this PR is merged, you will automa
 
 ## Contact us
 
-E-mail: contact@deepmodeling.org
+E-mail: deepmodeling@deepmodeling.com

{deepmd_kit-3.1.1 → deepmd_kit-3.1.2}/PKG-INFO

@@ -1,175 +1,176 @@
 Metadata-Version: 2.1
 Name: deepmd-kit
-Version: 3.1.1
+Version: 3.1.2
 Summary: A deep learning package for many-body potential energy representation and molecular dynamics
 Keywords: deepmd
 Author: DeepModeling
 Author-Email: Han Wang <wang_han@iapcm.ac.cn>
 License:                    GNU LESSER GENERAL PUBLIC LICENSE
-                               Version 3, 29 June 2007
-        
-         Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
-         Everyone is permitted to copy and distribute verbatim copies
-         of this license document, but changing it is not allowed.
-        
-        
-          This version of the GNU Lesser General Public License incorporates
-        the terms and conditions of version 3 of the GNU General Public
-        License, supplemented by the additional permissions listed below.
-        
-          0. Additional Definitions.
-        
-          As used herein, "this License" refers to version 3 of the GNU Lesser
-        General Public License, and the "GNU GPL" refers to version 3 of the GNU
-        General Public License.
-        
-          "The Library" refers to a covered work governed by this License,
-        other than an Application or a Combined Work as defined below.
-        
-          An "Application" is any work that makes use of an interface provided
-        by the Library, but which is not otherwise based on the Library.
-        Defining a subclass of a class defined by the Library is deemed a mode
-        of using an interface provided by the Library.
-        
-          A "Combined Work" is a work produced by combining or linking an
-        Application with the Library.  The particular version of the Library
-        with which the Combined Work was made is also called the "Linked
-        Version".
-        
-          The "Minimal Corresponding Source" for a Combined Work means the
-        Corresponding Source for the Combined Work, excluding any source code
-        for portions of the Combined Work that, considered in isolation, are
-        based on the Application, and not on the Linked Version.
-        
-          The "Corresponding Application Code" for a Combined Work means the
-        object code and/or source code for the Application, including any data
-        and utility programs needed for reproducing the Combined Work from the
-        Application, but excluding the System Libraries of the Combined Work.
-        
-          1. Exception to Section 3 of the GNU GPL.
-        
-          You may convey a covered work under sections 3 and 4 of this License
-        without being bound by section 3 of the GNU GPL.
-        
-          2. Conveying Modified Versions.
-        
-          If you modify a copy of the Library, and, in your modifications, a
-        facility refers to a function or data to be supplied by an Application
-        that uses the facility (other than as an argument passed when the
-        facility is invoked), then you may convey a copy of the modified
-        version:
-        
-           a) under this License, provided that you make a good faith effort to
-           ensure that, in the event an Application does not supply the
-           function or data, the facility still operates, and performs
-           whatever part of its purpose remains meaningful, or
-        
-           b) under the GNU GPL, with none of the additional permissions of
-           this License applicable to that copy.
-        
-          3. Object Code Incorporating Material from Library Header Files.
-        
-          The object code form of an Application may incorporate material from
-        a header file that is part of the Library.  You may convey such object
-        code under terms of your choice, provided that, if the incorporated
-        material is not limited to numerical parameters, data structure
-        layouts and accessors, or small macros, inline functions and templates
-        (ten or fewer lines in length), you do both of the following:
-        
-           a) Give prominent notice with each copy of the object code that the
-           Library is used in it and that the Library and its use are
-           covered by this License.
-        
-           b) Accompany the object code with a copy of the GNU GPL and this license
-           document.
-        
-          4. Combined Works.
-        
-          You may convey a Combined Work under terms of your choice that,
-        taken together, effectively do not restrict modification of the
-        portions of the Library contained in the Combined Work and reverse
-        engineering for debugging such modifications, if you also do each of
-        the following:
-        
-           a) Give prominent notice with each copy of the Combined Work that
-           the Library is used in it and that the Library and its use are
-           covered by this License.
-        
-           b) Accompany the Combined Work with a copy of the GNU GPL and this license
-           document.
-        
-           c) For a Combined Work that displays copyright notices during
-           execution, include the copyright notice for the Library among
-           these notices, as well as a reference directing the user to the
-           copies of the GNU GPL and this license document.
-        
-           d) Do one of the following:
-        
-               0) Convey the Minimal Corresponding Source under the terms of this
-               License, and the Corresponding Application Code in a form
-               suitable for, and under terms that permit, the user to
-               recombine or relink the Application with a modified version of
-               the Linked Version to produce a modified Combined Work, in the
-               manner specified by section 6 of the GNU GPL for conveying
-               Corresponding Source.
-        
-               1) Use a suitable shared library mechanism for linking with the
-               Library.  A suitable mechanism is one that (a) uses at run time
-               a copy of the Library already present on the user's computer
-               system, and (b) will operate properly with a modified version
-               of the Library that is interface-compatible with the Linked
-               Version.
-        
-           e) Provide Installation Information, but only if you would otherwise
-           be required to provide such information under section 6 of the
-           GNU GPL, and only to the extent that such information is
-           necessary to install and execute a modified version of the
-           Combined Work produced by recombining or relinking the
-           Application with a modified version of the Linked Version. (If
-           you use option 4d0, the Installation Information must accompany
-           the Minimal Corresponding Source and Corresponding Application
-           Code. If you use option 4d1, you must provide the Installation
-           Information in the manner specified by section 6 of the GNU GPL
-           for conveying Corresponding Source.)
-        
-          5. Combined Libraries.
-        
-          You may place library facilities that are a work based on the
-        Library side by side in a single library together with other library
-        facilities that are not Applications and are not covered by this
-        License, and convey such a combined library under terms of your
-        choice, if you do both of the following:
-        
-           a) Accompany the combined library with a copy of the same work based
-           on the Library, uncombined with any other library facilities,
-           conveyed under the terms of this License.
-        
-           b) Give prominent notice with the combined library that part of it
-           is a work based on the Library, and explaining where to find the
-           accompanying uncombined form of the same work.
-        
-          6. Revised Versions of the GNU Lesser General Public License.
-        
-          The Free Software Foundation may publish revised and/or new versions
-        of the GNU Lesser General Public License from time to time. Such new
-        versions will be similar in spirit to the present version, but may
-        differ in detail to address new problems or concerns.
-        
-          Each version is given a distinguishing version number. If the
-        Library as you received it specifies that a certain numbered version
-        of the GNU Lesser General Public License "or any later version"
-        applies to it, you have the option of following the terms and
-        conditions either of that published version or of any later version
-        published by the Free Software Foundation. If the Library as you
-        received it does not specify a version number of the GNU Lesser
-        General Public License, you may choose any version of the GNU Lesser
-        General Public License ever published by the Free Software Foundation.
-        
-          If the Library as you received it specifies that a proxy can decide
-        whether future versions of the GNU Lesser General Public License shall
-        apply, that proxy's public statement of acceptance of any version is
-        permanent authorization for you to choose that version for the
-        Library.
+                                Version 3, 29 June 2007
+         
+          Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
+          Everyone is permitted to copy and distribute verbatim copies
+          of this license document, but changing it is not allowed.
+         
+         
+           This version of the GNU Lesser General Public License incorporates
+         the terms and conditions of version 3 of the GNU General Public
+         License, supplemented by the additional permissions listed below.
+         
+           0. Additional Definitions.
+         
+           As used herein, "this License" refers to version 3 of the GNU Lesser
+         General Public License, and the "GNU GPL" refers to version 3 of the GNU
+         General Public License.
+         
+           "The Library" refers to a covered work governed by this License,
+         other than an Application or a Combined Work as defined below.
+         
+           An "Application" is any work that makes use of an interface provided
+         by the Library, but which is not otherwise based on the Library.
+         Defining a subclass of a class defined by the Library is deemed a mode
+         of using an interface provided by the Library.
+         
+           A "Combined Work" is a work produced by combining or linking an
+         Application with the Library.  The particular version of the Library
+         with which the Combined Work was made is also called the "Linked
+         Version".
+         
+           The "Minimal Corresponding Source" for a Combined Work means the
+         Corresponding Source for the Combined Work, excluding any source code
+         for portions of the Combined Work that, considered in isolation, are
+         based on the Application, and not on the Linked Version.
+         
+           The "Corresponding Application Code" for a Combined Work means the
+         object code and/or source code for the Application, including any data
+         and utility programs needed for reproducing the Combined Work from the
+         Application, but excluding the System Libraries of the Combined Work.
+         
+           1. Exception to Section 3 of the GNU GPL.
+         
+           You may convey a covered work under sections 3 and 4 of this License
+         without being bound by section 3 of the GNU GPL.
+         
+           2. Conveying Modified Versions.
+         
+           If you modify a copy of the Library, and, in your modifications, a
+         facility refers to a function or data to be supplied by an Application
+         that uses the facility (other than as an argument passed when the
+         facility is invoked), then you may convey a copy of the modified
+         version:
+         
+            a) under this License, provided that you make a good faith effort to
+            ensure that, in the event an Application does not supply the
+            function or data, the facility still operates, and performs
+            whatever part of its purpose remains meaningful, or
+         
+            b) under the GNU GPL, with none of the additional permissions of
+            this License applicable to that copy.
+         
+           3. Object Code Incorporating Material from Library Header Files.
+         
+           The object code form of an Application may incorporate material from
+         a header file that is part of the Library.  You may convey such object
+         code under terms of your choice, provided that, if the incorporated
+         material is not limited to numerical parameters, data structure
+         layouts and accessors, or small macros, inline functions and templates
+         (ten or fewer lines in length), you do both of the following:
+         
+            a) Give prominent notice with each copy of the object code that the
+            Library is used in it and that the Library and its use are
+            covered by this License.
+         
+            b) Accompany the object code with a copy of the GNU GPL and this license
+            document.
+         
+           4. Combined Works.
+         
+           You may convey a Combined Work under terms of your choice that,
+         taken together, effectively do not restrict modification of the
+         portions of the Library contained in the Combined Work and reverse
+         engineering for debugging such modifications, if you also do each of
+         the following:
+         
+            a) Give prominent notice with each copy of the Combined Work that
+            the Library is used in it and that the Library and its use are
+            covered by this License.
+         
+            b) Accompany the Combined Work with a copy of the GNU GPL and this license
+            document.
+         
+            c) For a Combined Work that displays copyright notices during
+            execution, include the copyright notice for the Library among
+            these notices, as well as a reference directing the user to the
+            copies of the GNU GPL and this license document.
+         
+            d) Do one of the following:
+         
+                0) Convey the Minimal Corresponding Source under the terms of this
+                License, and the Corresponding Application Code in a form
+                suitable for, and under terms that permit, the user to
+                recombine or relink the Application with a modified version of
+                the Linked Version to produce a modified Combined Work, in the
+                manner specified by section 6 of the GNU GPL for conveying
+                Corresponding Source.
+         
+                1) Use a suitable shared library mechanism for linking with the
+                Library.  A suitable mechanism is one that (a) uses at run time
+                a copy of the Library already present on the user's computer
+                system, and (b) will operate properly with a modified version
+                of the Library that is interface-compatible with the Linked
+                Version.
+         
+            e) Provide Installation Information, but only if you would otherwise
+            be required to provide such information under section 6 of the
+            GNU GPL, and only to the extent that such information is
+            necessary to install and execute a modified version of the
+            Combined Work produced by recombining or relinking the
+            Application with a modified version of the Linked Version. (If
+            you use option 4d0, the Installation Information must accompany
+            the Minimal Corresponding Source and Corresponding Application
+            Code. If you use option 4d1, you must provide the Installation
+            Information in the manner specified by section 6 of the GNU GPL
+            for conveying Corresponding Source.)
+         
+           5. Combined Libraries.
+         
+           You may place library facilities that are a work based on the
+         Library side by side in a single library together with other library
+         facilities that are not Applications and are not covered by this
+         License, and convey such a combined library under terms of your
+         choice, if you do both of the following:
+         
+            a) Accompany the combined library with a copy of the same work based
+            on the Library, uncombined with any other library facilities,
+            conveyed under the terms of this License.
+         
+            b) Give prominent notice with the combined library that part of it
+            is a work based on the Library, and explaining where to find the
+            accompanying uncombined form of the same work.
+         
+           6. Revised Versions of the GNU Lesser General Public License.
+         
+           The Free Software Foundation may publish revised and/or new versions
+         of the GNU Lesser General Public License from time to time. Such new
+         versions will be similar in spirit to the present version, but may
+         differ in detail to address new problems or concerns.
+         
+           Each version is given a distinguishing version number. If the
+         Library as you received it specifies that a certain numbered version
+         of the GNU Lesser General Public License "or any later version"
+         applies to it, you have the option of following the terms and
+         conditions either of that published version or of any later version
+         published by the Free Software Foundation. If the Library as you
+         received it does not specify a version number of the GNU Lesser
+         General Public License, you may choose any version of the GNU Lesser
+         General Public License ever published by the Free Software Foundation.
+         
+           If the Library as you received it specifies that a proxy can decide
+         whether future versions of the GNU Lesser General Public License shall
+         apply, that proxy's public statement of acceptance of any version is
+         permanent authorization for you to choose that version for the
+         Library.
+         
 Classifier: Natural Language :: English
 Classifier: Operating System :: POSIX :: Linux
 Classifier: Operating System :: Microsoft :: Windows
@@ -189,8 +190,8 @@ Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Topic :: Scientific/Engineering :: Chemistry
 Classifier: Environment :: Console
 Project-URL: Homepage, https://github.com/deepmodeling/deepmd-kit
-Project-URL: Documentation, https://docs.deepmodeling.com/projects/deepmd
-Project-URL: Repository, https://github.com/deepmodeling/deepmd-kit
+Project-URL: documentation, https://docs.deepmodeling.com/projects/deepmd
+Project-URL: repository, https://github.com/deepmodeling/deepmd-kit
 Requires-Python: >=3.9
 Requires-Dist: numpy>=1.21
 Requires-Dist: scipy
@@ -205,6 +206,7 @@ Requires-Dist: packaging
 Requires-Dist: ml_dtypes
 Requires-Dist: mendeleev
 Requires-Dist: array-api-compat
+Provides-Extra: test
 Requires-Dist: dpdata>=0.2.7; extra == "test"
 Requires-Dist: ase>=3.23.0; extra == "test"
 Requires-Dist: pytest; extra == "test"
@@ -213,6 +215,7 @@ Requires-Dist: pytest-sugar; extra == "test"
 Requires-Dist: pytest-split; extra == "test"
 Requires-Dist: dpgui; extra == "test"
 Requires-Dist: array-api-strict!=2.1.1,>=2; python_version >= "3.9" and extra == "test"
+Provides-Extra: docs
 Requires-Dist: sphinx>=3.1.1; extra == "docs"
 Requires-Dist: sphinx-book-theme; extra == "docs"
 Requires-Dist: myst-nb>=1.0.0; extra == "docs"
@@ -231,9 +234,13 @@ Requires-Dist: sphinx-autoapi>=3.0.0; extra == "docs"
 Requires-Dist: sphinxcontrib-programoutput; extra == "docs"
 Requires-Dist: sphinxcontrib-moderncmakedomain; extra == "docs"
 Requires-Dist: sphinx-remove-toctrees; extra == "docs"
-Requires-Dist: lammps[mpi]~=2025.7.22.1.0; extra == "lmp"
+Provides-Extra: lmp
+Requires-Dist: lammps[mpi]~=2025.7.22.2.0; extra == "lmp"
+Provides-Extra: ipi
 Requires-Dist: ipi; extra == "ipi"
+Provides-Extra: gui
 Requires-Dist: dpgui; extra == "gui"
+Provides-Extra: cu11
 Requires-Dist: nvidia-cuda-runtime-cu11; extra == "cu11"
 Requires-Dist: nvidia-cublas-cu11; extra == "cu11"
 Requires-Dist: nvidia-cufft-cu11; extra == "cu11"
@@ -242,6 +249,7 @@ Requires-Dist: nvidia-cusolver-cu11; extra == "cu11"
 Requires-Dist: nvidia-cusparse-cu11; extra == "cu11"
 Requires-Dist: nvidia-cudnn-cu11<9; extra == "cu11"
 Requires-Dist: nvidia-cuda-nvcc-cu11; extra == "cu11"
+Provides-Extra: cu12
 Requires-Dist: nvidia-cuda-runtime-cu12; extra == "cu12"
 Requires-Dist: nvidia-cublas-cu12; extra == "cu12"
 Requires-Dist: nvidia-cufft-cu12; extra == "cu12"
@@ -250,32 +258,25 @@ Requires-Dist: nvidia-cusolver-cu12; extra == "cu12"
 Requires-Dist: nvidia-cusparse-cu12; extra == "cu12"
 Requires-Dist: nvidia-cudnn-cu12; extra == "cu12"
 Requires-Dist: nvidia-cuda-nvcc-cu12; extra == "cu12"
+Provides-Extra: jax
 Requires-Dist: jax>=0.4.33; python_version >= "3.10" and extra == "jax"
 Requires-Dist: jax>=0.4.33; python_version >= "3.10" and extra == "jax"
 Requires-Dist: flax>=0.10.0; python_version >= "3.10" and extra == "jax"
 Requires-Dist: flax>=0.10.0; python_version >= "3.10" and extra == "jax"
 Requires-Dist: orbax-checkpoint; python_version >= "3.10" and extra == "jax"
 Requires-Dist: orbax-checkpoint; python_version >= "3.10" and extra == "jax"
+Provides-Extra: cpu
 Requires-Dist: tensorflow-cpu; platform_machine != "aarch64" and (platform_machine != "arm64" or platform_system != "Darwin") and extra == "cpu"
 Requires-Dist: tensorflow; (platform_machine == "aarch64" or (platform_machine == "arm64" and platform_system == "Darwin")) and extra == "cpu"
 Requires-Dist: tensorflow-cpu!=2.15.*,<2.20; platform_system == "Windows" and extra == "cpu"
 Requires-Dist: h5py!=3.11.0,>=3.6.0; platform_system == "Linux" and platform_machine == "aarch64" and extra == "cpu"
+Provides-Extra: gpu
 Requires-Dist: tensorflow; extra == "gpu"
 Requires-Dist: tensorflow-metal; platform_machine == "arm64" and platform_system == "Darwin" and extra == "gpu"
 Requires-Dist: h5py!=3.11.0,>=3.6.0; platform_system == "Linux" and platform_machine == "aarch64" and extra == "gpu"
+Provides-Extra: mpi
 Requires-Dist: horovod; extra == "mpi"
 Requires-Dist: mpi4py; extra == "mpi"
-Provides-Extra: test
-Provides-Extra: docs
-Provides-Extra: lmp
-Provides-Extra: ipi
-Provides-Extra: gui
-Provides-Extra: cu11
-Provides-Extra: cu12
-Provides-Extra: jax
-Provides-Extra: cpu
-Provides-Extra: gpu
-Provides-Extra: mpi
 Provides-Extra: torch
 Description-Content-Type: text/markdown
 

{deepmd_kit-3.1.1 → deepmd_kit-3.1.2}/backend/find_pytorch.py

@@ -1,7 +1,6 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
 import importlib
 import os
-import platform
 import site
 from functools import (
     lru_cache,
@@ -30,6 +29,10 @@ from packaging.version import (
     Version,
 )
 
+from .utils import (
+    read_dependencies_from_dependency_group,
+)
+
 
 @lru_cache
 def find_pytorch() -> tuple[Optional[str], list[str]]:
@@ -108,15 +111,15 @@ def get_pt_requirement(pt_version: str = "") -> dict:
     """
     if pt_version is None:
         return {"torch": []}
-    if (
-        os.environ.get("CIBUILDWHEEL", "0") == "1"
-        and platform.system() == "Linux"
-        and platform.machine() == "x86_64"
-    ):
+    cibw_requirement = []
+    if os.environ.get("CIBUILDWHEEL", "0") == "1":
         cuda_version = os.environ.get("CUDA_VERSION", "12.2")
         if cuda_version == "" or cuda_version in SpecifierSet(">=12,<13"):
             # CUDA 12.2, cudnn 9
-            pt_version = "2.8.0"
+            # or CPU builds
+            cibw_requirement = read_dependencies_from_dependency_group(
+                "pin_pytorch_cpu"
+            )
         elif cuda_version in SpecifierSet(">=11,<12"):
             # CUDA 11.8, cudnn 8
             pt_version = "2.3.1"
@@ -141,6 +144,7 @@ def get_pt_requirement(pt_version: str = "") -> dict:
             # https://github.com/pytorch/pytorch/commit/7e0c26d4d80d6602aed95cb680dfc09c9ce533bc
             else "torch>=2.1.0",
             *mpi_requirement,
+            *cibw_requirement,
         ],
     }
 

{deepmd_kit-3.1.1 → deepmd_kit-3.1.2}/backend/find_tensorflow.py

@@ -26,6 +26,10 @@ from packaging.specifiers import (
     SpecifierSet,
 )
 
+from .utils import (
+    read_dependencies_from_dependency_group,
+)
+
 
 @lru_cache
 def find_tensorflow() -> tuple[Optional[str], list[str]]:
@@ -91,10 +95,9 @@ def find_tensorflow() -> tuple[Optional[str], list[str]]:
             cuda_version = os.environ.get("CUDA_VERSION", "12.2")
             if cuda_version == "" or cuda_version in SpecifierSet(">=12,<13"):
                 # CUDA 12.2, cudnn 9
+                # or CPU builds
                 requires.extend(
-                    [
-                        "tensorflow-cpu>=2.18.0; platform_machine=='x86_64' and platform_system == 'Linux'",
-                    ]
+                    read_dependencies_from_dependency_group("pin_tensorflow_cpu")
                 )
             elif cuda_version in SpecifierSet(">=11,<12"):
                 # CUDA 11.8, cudnn 8

{deepmd_kit-3.1.1 → deepmd_kit-3.1.2}/backend/read_env.py

@@ -46,15 +46,15 @@ def get_argument_from_env() -> tuple[str, list, list, dict, str, str]:
     # get variant option from the environment variables, available: cpu, cuda, rocm
     dp_variant = os.environ.get("DP_VARIANT", "cpu").lower()
     if dp_variant == "cpu" or dp_variant == "":
-        cmake_minimum_required_version = "3.16"
+        cmake_minimum_required_version = "3.25.2"
     elif dp_variant == "cuda":
-        cmake_minimum_required_version = "3.23"
+        cmake_minimum_required_version = "3.25.2"
         cmake_args.append("-DUSE_CUDA_TOOLKIT:BOOL=TRUE")
         cuda_root = os.environ.get("CUDAToolkit_ROOT")
         if cuda_root:
             cmake_args.append(f"-DCUDAToolkit_ROOT:STRING={cuda_root}")
     elif dp_variant == "rocm":
-        cmake_minimum_required_version = "3.21"
+        cmake_minimum_required_version = "3.25.2"
         cmake_args.append("-DUSE_ROCM_TOOLKIT:BOOL=TRUE")
         rocm_root = os.environ.get("ROCM_ROOT")
         if not rocm_root:

deepmd_kit-3.1.2/backend/utils.py

@@ -0,0 +1,36 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import sys
+from pathlib import (
+    Path,
+)
+
+from dependency_groups import (
+    resolve,
+)
+
+if sys.version_info >= (3, 11):
+    import tomllib
+else:
+    import tomli as tomllib
+
+
+def read_dependencies_from_dependency_group(group: str) -> tuple[str, ...]:
+    """
+    Reads dependencies from a dependency group.
+
+    Parameters
+    ----------
+    group : str
+        The name of the dependency group.
+
+    Returns
+    -------
+    tuple[str, ...]
+        A tuple of dependencies in the specified group.
+    """
+    with Path("pyproject.toml").open("rb") as f:
+        pyproject = tomllib.load(f)
+
+    groups = pyproject["dependency-groups"]
+
+    return resolve(groups, group)