Merge branch 'devel' into spin_rf

.github/workflows/build_cc.yml

@@ -1,7 +1,7 @@
 on:
   push:
     branches-ignore:
-      - "gh-readonly-queue/*"
+      - "gh-readonly-queue/**"
   pull_request:
   merge_group:
 concurrency:

.github/workflows/build_wheel.yml

@@ -3,7 +3,7 @@ name: Build and upload to PyPI
 on:
   push:
     branches-ignore:
-      - "gh-readonly-queue/*"
+      - "gh-readonly-queue/**"
   pull_request:
   merge_group:
 

.github/workflows/codeql.yml

@@ -3,7 +3,7 @@ name: "CodeQL"
 on:
   push:
     branches-ignore:
-      - "gh-readonly-queue/*"
+      - "gh-readonly-queue/**"
   pull_request:
   schedule:
     - cron: '45 2 * * 2'

.github/workflows/package_c.yml

@@ -3,7 +3,7 @@ name: Build C library
 on:
   push:
     branches-ignore:
-      - "gh-readonly-queue/*"
+      - "gh-readonly-queue/**"
   pull_request:
   merge_group:
 concurrency:

.github/workflows/test_cc.yml

@@ -1,7 +1,7 @@
 on:
   push:
     branches-ignore:
-      - "gh-readonly-queue/*"
+      - "gh-readonly-queue/**"
   pull_request:
   merge_group:
 concurrency:

.github/workflows/test_cuda.yml

@@ -5,7 +5,8 @@ on:
     types:
       - "labeled"
       # to let the PR pass the test
-      - "created"
+      - "opened"
+      - "reopened"
       - "synchronize"
   merge_group:
 concurrency:

.github/workflows/test_python.yml

@@ -1,7 +1,7 @@
 on:
   push:
     branches-ignore:
-      - "gh-readonly-queue/*"
+      - "gh-readonly-queue/**"
   pull_request:
   merge_group:
 concurrency:

deepmd/backend/__init__.py

@@ -0,0 +1,29 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""Backends.
+
+Avoid directly importing third-party libraries in this module for performance.
+"""
+# copy from dpdata
+from importlib import (
+    import_module,
+    metadata,
+)
+from pathlib import (
+    Path,
+)
+
+PACKAGE_BASE = "deepmd.backend"
+NOT_LOADABLE = ("__init__.py",)
+
+for module_file in Path(__file__).parent.glob("*.py"):
+    if module_file.name not in NOT_LOADABLE:
+        module_name = f".{module_file.stem}"
+        import_module(module_name, PACKAGE_BASE)
+
+# https://setuptools.readthedocs.io/en/latest/userguide/entry_point.html
+try:
+    eps = metadata.entry_points(group="deepmd.backend")
+except TypeError:
+    eps = metadata.entry_points().get("deepmd.backend", [])
+for ep in eps:
+    plugin = ep.load()

deepmd/backend/backend.py

@@ -0,0 +1,201 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from abc import (
+    abstractmethod,
+)
+from enum import (
+    Flag,
+    auto,
+)
+from typing import (
+    TYPE_CHECKING,
+    Callable,
+    ClassVar,
+    Dict,
+    List,
+    Type,
+)
+
+from deepmd.utils.plugin import (
+    Plugin,
+    PluginVariant,
+)
+
+if TYPE_CHECKING:
+    from argparse import (
+        Namespace,
+    )
+
+    from deepmd.infer.deep_eval import (
+        DeepEvalBackend,
+    )
+    from deepmd.utils.neighbor_stat import (
+        NeighborStat,
+    )
+
+
+class Backend(PluginVariant):
+    r"""General backend class.
+
+    Examples
+    --------
+    >>> @Backend.register("tf")
+    >>> @Backend.register("tensorflow")
+    >>> class TensorFlowBackend(Backend):
+    ...     pass
+    """
+
+    __plugins = Plugin()
+
+    @staticmethod
+    def register(key: str) -> Callable[[object], object]:
+        """Register a backend plugin.
+
+        Parameters
+        ----------
+        key : str
+            the key of a backend
+
+        Returns
+        -------
+        Callable[[object], object]
+            the decorator to register backend
+        """
+        return Backend.__plugins.register(key.lower())
+
+    @staticmethod
+    def get_backend(key: str) -> Type["Backend"]:
+        """Get the backend by key.
+
+        Parameters
+        ----------
+        key : str
+            the key of a backend
+
+        Returns
+        -------
+        Backend
+            the backend
+        """
+        try:
+            backend = Backend.__plugins.get_plugin(key.lower())
+        except KeyError:
+            raise KeyError(f"Backend {key} is not registered.")
+        assert isinstance(backend, type)
+        return backend
+
+    @staticmethod
+    def get_backends() -> Dict[str, Type["Backend"]]:
+        """Get all the registered backend names.
+
+        Returns
+        -------
+        list
+            all the registered backends
+        """
+        return Backend.__plugins.plugins
+
+    @staticmethod
+    def get_backends_by_feature(
+        feature: "Backend.Feature",
+    ) -> Dict[str, Type["Backend"]]:
+        """Get all the registered backend names with a specific feature.
+
+        Parameters
+        ----------
+        feature : Backend.Feature
+            the feature flag
+
+        Returns
+        -------
+        list
+            all the registered backends with the feature
+        """
+        return {
+            key: backend
+            for key, backend in Backend.__plugins.plugins.items()
+            if backend.features & feature
+        }
+
+    @staticmethod
+    def detect_backend_by_model(filename: str) -> Type["Backend"]:
+        """Detect the backend of the given model file.
+
+        Parameters
+        ----------
+        filename : str
+            The model file name
+        """
+        filename = str(filename).lower()
+        for backend in Backend.get_backends().values():
+            for suffix in backend.suffixes:
+                if filename.endswith(suffix):
+                    return backend
+        raise ValueError(f"Cannot detect the backend of the model file {filename}.")
+
+    class Feature(Flag):
+        """Feature flag to indicate whether the backend supports certain features."""
+
+        ENTRY_POINT = auto()
+        """Support entry point hook."""
+        DEEP_EVAL = auto()
+        """Support Deep Eval backend."""
+        NEIGHBOR_STAT = auto()
+        """Support neighbor statistics."""
+
+    name: ClassVar[str] = "Unknown"
+    """The formal name of the backend.
+
+    To be consistent, this name should be also registered in the plugin system."""
+
+    features: ClassVar[Feature] = Feature(0)
+    """The features of the backend."""
+    suffixes: ClassVar[List[str]] = []
+    """The supported suffixes of the saved model.
+
+    The first element is considered as the default suffix."""
+
+    @abstractmethod
+    def is_available(self) -> bool:
+        """Check if the backend is available.
+
+        Returns
+        -------
+        bool
+            Whether the backend is available.
+        """
+
+    @property
+    @abstractmethod
+    def entry_point_hook(self) -> Callable[["Namespace"], None]:
+        """The entry point hook of the backend.
+
+        Returns
+        -------
+        Callable[[Namespace], None]
+            The entry point hook of the backend.
+        """
+        pass
+
+    @property
+    @abstractmethod
+    def deep_eval(self) -> Type["DeepEvalBackend"]:
+        """The Deep Eval backend of the backend.
+
+        Returns
+        -------
+        type[DeepEvalBackend]
+            The Deep Eval backend of the backend.
+        """
+        pass
+
+    @property
+    @abstractmethod
+    def neighbor_stat(self) -> Type["NeighborStat"]:
+        """The neighbor statistics of the backend.
+
+        Returns
+        -------
+        type[NeighborStat]
+            The neighbor statistics of the backend.
+        """
+        pass

deepmd/backend/dpmodel.py

@@ -0,0 +1,86 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from typing import (
+    TYPE_CHECKING,
+    Callable,
+    ClassVar,
+    List,
+    Type,
+)
+
+from deepmd.backend.backend import (
+    Backend,
+)
+
+if TYPE_CHECKING:
+    from argparse import (
+        Namespace,
+    )
+
+    from deepmd.infer.deep_eval import (
+        DeepEvalBackend,
+    )
+    from deepmd.utils.neighbor_stat import (
+        NeighborStat,
+    )
+
+
+@Backend.register("dp")
+@Backend.register("dpmodel")
+@Backend.register("np")
+@Backend.register("numpy")
+class DPModelBackend(Backend):
+    """DPModel backend that uses NumPy as the reference implementation."""
+
+    name = "DPModel"
+    """The formal name of the backend."""
+    features: ClassVar[Backend.Feature] = Backend.Feature.NEIGHBOR_STAT
+    """The features of the backend."""
+    suffixes: ClassVar[List[str]] = [".dp"]
+    """The suffixes of the backend."""
+
+    def is_available(self) -> bool:
+        """Check if the backend is available.
+
+        Returns
+        -------
+        bool
+            Whether the backend is available.
+        """
+        return True
+
+    @property
+    def entry_point_hook(self) -> Callable[["Namespace"], None]:
+        """The entry point hook of the backend.
+
+        Returns
+        -------
+        Callable[[Namespace], None]
+            The entry point hook of the backend.
+        """
+        raise NotImplementedError(f"Unsupported backend: {self.name}")
+
+    @property
+    def deep_eval(self) -> Type["DeepEvalBackend"]:
+        """The Deep Eval backend of the backend.
+
+        Returns
+        -------
+        type[DeepEvalBackend]
+            The Deep Eval backend of the backend.
+        """
+        raise NotImplementedError(f"Unsupported backend: {self.name}")
+
+    @property
+    def neighbor_stat(self) -> Type["NeighborStat"]:
+        """The neighbor statistics of the backend.
+
+        Returns
+        -------
+        type[NeighborStat]
+            The neighbor statistics of the backend.
+        """
+        from deepmd.dpmodel.utils.neighbor_stat import (
+            NeighborStat,
+        )
+
+        return NeighborStat