Integrate paddle backend in devel branch

.pre-commit-config.yaml

@@ -56,14 +56,14 @@ repos:
     hooks:
       - id: clang-format
         exclude: ^(source/3rdparty|source/lib/src/gpu/cudart/.+\.inc|.+\.ipynb$)
-  # markdown, yaml, CSS, javascript
-  - repo: https://github.com/pre-commit/mirrors-prettier
-    rev: v4.0.0-alpha.8
-    hooks:
-      - id: prettier
-        types_or: [markdown, yaml, css]
-        # workflow files cannot be modified by pre-commit.ci
-        exclude: ^(source/3rdparty|\.github/workflows|\.clang-format)
+  # # markdown, yaml, CSS, javascript
+  # - repo: https://github.com/pre-commit/mirrors-prettier
+  #   rev: v4.0.0-alpha.8
+  #   hooks:
+  #     - id: prettier
+  #       types_or: [markdown, yaml, css]
+  #       # workflow files cannot be modified by pre-commit.ci
+  #       exclude: ^(source/3rdparty|\.github/workflows|\.clang-format)
   # Shell
   - repo: https://github.com/scop/pre-commit-shfmt
     rev: v3.9.0-1
@@ -75,25 +75,25 @@ repos:
     hooks:
       - id: cmake-format
       #- id: cmake-lint
-  - repo: https://github.com/njzjz/mirrors-bibtex-tidy
-    rev: v1.13.0
-    hooks:
-      - id: bibtex-tidy
-        args:
-          - --curly
-          - --numeric
-          - --align=13
-          - --blank-lines
-          # disable sort: the order of keys and fields has explict meanings
-          #- --sort=key
-          - --duplicates=key,doi,citation,abstract
-          - --merge=combine
-          #- --sort-fields
-          #- --strip-comments
-          - --trailing-commas
-          - --encode-urls
-          - --remove-empty-fields
-          - --wrap=80
+  # - repo: https://github.com/njzjz/mirrors-bibtex-tidy
+  #   rev: v1.13.0
+  #   hooks:
+  #     - id: bibtex-tidy
+  #       args:
+  #         - --curly
+  #         - --numeric
+  #         - --align=13
+  #         - --blank-lines
+  #         # disable sort: the order of keys and fields has explict meanings
+  #         #- --sort=key
+  #         - --duplicates=key,doi,citation,abstract
+  #         - --merge=combine
+  #         #- --sort-fields
+  #         #- --strip-comments
+  #         - --trailing-commas
+  #         - --encode-urls
+  #         - --remove-empty-fields
+  #         - --wrap=80
   # license header
   - repo: https://github.com/Lucas-C/pre-commit-hooks
     rev: v1.5.5

README.md

@@ -19,7 +19,7 @@ For more information, check the [documentation](https://deepmd.readthedocs.io/).
 
 ### Highlighted features
 
-- **interfaced with multiple backends**, including TensorFlow and PyTorch, the most popular deep learning frameworks, making the training process highly automatic and efficient.
+- **interfaced with multiple backends**, including TensorFlow, PyTorch and Paddle, the most popular deep learning frameworks, making the training process highly automatic and efficient.
 - **interfaced with high-performance classical MD and quantum (path-integral) MD packages**, including LAMMPS, i-PI, AMBER, CP2K, GROMACS, OpenMM, and ABUCUS.
 - **implements the Deep Potential series models**, which have been successfully applied to finite and extended systems, including organic molecules, metals, semiconductors, insulators, etc.
 - **implements MPI and GPU supports**, making it highly efficient for high-performance parallel and distributed computing.
@@ -72,7 +72,7 @@ See [our latest paper](https://doi.org/10.1063/5.0155600) for details of all fea
 
 #### v3
 
-- Multiple backends supported. Add a PyTorch backend.
+- Multiple backends supported. Add PyTorch and Paddle backend.
 - The DPA-2 model.
 
 ## Install and use DeePMD-kit

backend/dp_backend.py

@@ -3,6 +3,9 @@
 
 from scikit_build_core import build as _orig
 
+from .find_paddle import (
+    find_paddle,
+)
 from .find_pytorch import (
     find_pytorch,
 )
@@ -43,6 +46,7 @@ def get_requires_for_build_wheel(
         _orig.get_requires_for_build_wheel(config_settings)
         + find_tensorflow()[1]
         + find_pytorch()[1]
+        + find_paddle()[1]
     )
 
 
@@ -53,4 +57,5 @@ def get_requires_for_build_editable(
         _orig.get_requires_for_build_editable(config_settings)
         + find_tensorflow()[1]
         + find_pytorch()[1]
+        + find_paddle()[1]
     )

backend/dynamic_metadata.py

@@ -7,6 +7,9 @@
     Optional,
 )
 
+from .find_paddle import (
+    get_pd_requirement,
+)
 from .find_pytorch import (
     get_pt_requirement,
 )
@@ -34,7 +37,7 @@ def dynamic_metadata(
     settings: Optional[dict[str, object]] = None,
 ):
     assert field in ["optional-dependencies", "entry-points", "scripts"]
-    _, _, find_libpython_requires, extra_scripts, tf_version, pt_version = (
+    _, _, find_libpython_requires, extra_scripts, tf_version, pt_version, pd_version = (
         get_argument_from_env()
     )
     with Path("pyproject.toml").open("rb") as f:
@@ -55,4 +58,5 @@ def dynamic_metadata(
             **optional_dependencies,
             **get_tf_requirement(tf_version),
             **get_pt_requirement(pt_version),
+            **get_pd_requirement(pd_version),
         }

backend/find_paddle.py

@@ -0,0 +1,143 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import importlib
+import os
+import site
+from functools import (
+    lru_cache,
+)
+from importlib.machinery import (
+    FileFinder,
+)
+from importlib.util import (
+    find_spec,
+)
+from pathlib import (
+    Path,
+)
+from sysconfig import (
+    get_path,
+)
+from typing import (
+    Optional,
+    Union,
+)
+
+from packaging.version import (
+    Version,
+)
+
+
+@lru_cache
+def find_paddle() -> tuple[Optional[str], list[str]]:
+    """Find PaddlePadle library.
+
+    Tries to find PaddlePadle in the order of:
+
+    1. Environment variable `PADDLE_ROOT` if set
+    2. The current Python environment.
+    3. user site packages directory if enabled
+    4. system site packages directory (purelib)
+
+    Considering the default PaddlePadle package still uses old CXX11 ABI, we
+    cannot install it automatically.
+
+    Returns
+    -------
+    str, optional
+        PaddlePadle library path if found.
+    list of str
+        Paddle requirement if not found. Empty if found.
+    """
+    if os.environ.get("DP_ENABLE_PADDLE", "0") == "0":
+        return None, []
+    requires = []
+    pd_spec = None
+
+    if (pd_spec is None or not pd_spec) and os.environ.get("PADDLE_ROOT") is not None:
+        site_packages = Path(os.environ.get("PADDLE_ROOT")).parent.absolute()
+        pd_spec = FileFinder(str(site_packages)).find_spec("paddle")
+
+    # get paddle spec
+    # note: isolated build will not work for backend
+    if pd_spec is None or not pd_spec:
+        pd_spec = find_spec("paddle")
+
+    if not pd_spec and site.ENABLE_USER_SITE:
+        # first search TF from user site-packages before global site-packages
+        site_packages = site.getusersitepackages()
+        if site_packages:
+            pd_spec = FileFinder(site_packages).find_spec("paddle")
+
+    if not pd_spec:
+        # purelib gets site-packages path
+        site_packages = get_path("purelib")
+        if site_packages:
+            pd_spec = FileFinder(site_packages).find_spec("paddle")
+
+    # get install dir from spec
+    try:
+        pd_install_dir = pd_spec.submodule_search_locations[0]  # type: ignore
+        # AttributeError if ft_spec is None
+        # TypeError if submodule_search_locations are None
+        # IndexError if submodule_search_locations is an empty list
+    except (AttributeError, TypeError, IndexError):
+        pd_install_dir = None
+        requires.extend(get_pd_requirement()["paddle"])
+    return pd_install_dir, requires
+
+
+@lru_cache
+def get_pd_requirement(pd_version: str = "") -> dict:
+    """Get PaddlePadle requirement when Paddle is not installed.
+
+    If pd_version is not given and the environment variable `PADDLE_VERSION` is set, use it as the requirement.
+
+    Parameters
+    ----------
+    pd_version : str, optional
+        Paddle version
+
+    Returns
+    -------
+    dict
+        PaddlePadle requirement.
+    """
+    if pd_version is None:
+        return {"paddle": []}
+    if pd_version == "":
+        pd_version = os.environ.get("PADDLE_VERSION", "")
+
+    return {
+        "paddle": [
+            # uv has different local version behaviors, i.e. `==2.3.1` cannot match `==2.3.1+cpu`
+            # https://github.com/astral-sh/uv/blob/main/PIP_COMPATIBILITY.md#local-version-identifiers
+            # luckily, .* (prefix matching) defined in PEP 440 can match any local version
+            # https://peps.python.org/pep-0440/#version-matching
+            f"paddle=={Version(pd_version).base_version}.*"
+            if pd_version != ""
+            else "paddlepaddle-gpu>=3.0.0b1",
+        ],
+    }
+
+
+@lru_cache
+def get_pd_version(pd_path: Optional[Union[str, Path]]) -> str:
+    """Get Paddle version from a Paddle Python library path.
+
+    Parameters
+    ----------
+    pd_path : str or Path
+        pd Python library path
+
+    Returns
+    -------
+    str
+        version
+    """
+    if pd_path is None or pd_path == "":
+        return ""
+    version_file = Path(pd_path) / "version" / "__init__.py"
+    spec = importlib.util.spec_from_file_location("paddle.version", version_file)
+    module = importlib.util.module_from_spec(spec)
+    spec.loader.exec_module(module)
+    return module.full_version

backend/read_env.py

@@ -10,6 +10,10 @@
     Version,
 )
 
+from .find_paddle import (
+    find_paddle,
+    get_pd_version,
+)
 from .find_pytorch import (
     find_pytorch,
     get_pt_version,
@@ -21,7 +25,7 @@
 
 
 @lru_cache
-def get_argument_from_env() -> tuple[str, list, list, dict, str, str]:
+def get_argument_from_env() -> tuple[str, list, list, dict, str, str, str]:
     """Get the arguments from environment variables.
 
     The environment variables are assumed to be not changed during the build.
@@ -40,6 +44,8 @@ def get_argument_from_env() -> tuple[str, list, list, dict, str, str]:
         The TensorFlow version.
     str
         The PyTorch version.
+    str
+        The Paddle version.
     """
     cmake_args = []
     extra_scripts = {}
@@ -117,6 +123,19 @@ def get_argument_from_env() -> tuple[str, list, list, dict, str, str]:
         cmake_args.append("-DENABLE_PYTORCH=OFF")
         pt_version = None
 
+    if os.environ.get("DP_ENABLE_PADDLE", "0") == "1":
+        pd_install_dir, _ = find_paddle()
+        pd_version = get_pd_version(pd_install_dir)
+        cmake_args.extend(
+            [
+                "-DENABLE_PADDLE=ON",
+                f"-DCMAKE_PREFIX_PATH={pd_install_dir}",
+            ]
+        )
+    else:
+        cmake_args.append("-DENABLE_PADDLE=OFF")
+        pd_version = None
+
     cmake_args = [
         "-DBUILD_PY_IF:BOOL=TRUE",
         *cmake_args,
@@ -128,11 +147,12 @@ def get_argument_from_env() -> tuple[str, list, list, dict, str, str]:
         extra_scripts,
         tf_version,
         pt_version,
+        pd_version,
     )
 
 
 def set_scikit_build_env():
     """Set scikit-build environment variables before executing scikit-build."""
-    cmake_minimum_required_version, cmake_args, _, _, _, _ = get_argument_from_env()
+    cmake_minimum_required_version, cmake_args, _, _, _, _, _ = get_argument_from_env()
     os.environ["SKBUILD_CMAKE_MINIMUM_VERSION"] = cmake_minimum_required_version
     os.environ["SKBUILD_CMAKE_ARGS"] = ";".join(cmake_args)