Feat : pt: support property fitting

deepmd/dpmodel/fitting/__init__.py

@@ -17,6 +17,9 @@
 from .polarizability_fitting import (
     PolarFitting,
 )
+from .property_fitting import (
+    PropertyFittingNet,
+)
 
 __all__ = [
     "InvarFitting",
@@ -25,4 +28,5 @@
     "EnergyFittingNet",
     "PolarFitting",
     "DOSFittingNet",
+    "PropertyFittingNet",
 ]

deepmd/dpmodel/fitting/property_fitting.py

@@ -0,0 +1,133 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import copy
+from typing import (
+    TYPE_CHECKING,
+    Any,
+    Callable,
+    List,
+    Optional,
+    Union,
+)
+
+from deepmd.dpmodel.common import (
+    DEFAULT_PRECISION,
+)
+from deepmd.dpmodel.fitting.invar_fitting import (
+    InvarFitting,
+)
+from deepmd.dpmodel.output_def import (
+    FittingOutputDef,
+    OutputVariableDef,
+)
+from deepmd.utils.path import (
+    DPPath,
+)
+
+if TYPE_CHECKING:
+    from deepmd.dpmodel.fitting.general_fitting import (
+        GeneralFitting,
+    )
+
+from deepmd.utils.version import (
+    check_version_compatibility,
+)
+
+
+@InvarFitting.register("property")
+class PropertyFittingNet(InvarFitting):
+    def __init__(
+        self,
+        ntypes: int,
+        dim_descrpt: int,
+        task_num: int = 1,
+        neuron: List[int] = [128, 128, 128],
+        resnet_dt: bool = True,
+        numb_fparam: int = 0,
+        numb_aparam: int = 0,
+        rcond: Optional[float] = None,
+        tot_ener_zero: bool = False,
+        trainable: Optional[List[bool]] = None,
+        atom_ener: Optional[List[float]] = None,
+        activation_function: str = "tanh",
+        precision: str = DEFAULT_PRECISION,
+        layer_name: Optional[List[Optional[str]]] = None,
+        use_aparam_as_mask: bool = False,
+        spin: Any = None,
+        mixed_types: bool = False,
+        exclude_types: List[int] = [],
+        # not used
+        seed: Optional[int] = None,
+    ):
+        self.task_num = task_num
+        super().__init__(
+            var_name="property",
+            ntypes=ntypes,
+            dim_descrpt=dim_descrpt,
+            dim_out=task_num,
+            neuron=neuron,
+            resnet_dt=resnet_dt,
+            numb_fparam=numb_fparam,
+            numb_aparam=numb_aparam,
+            rcond=rcond,
+            tot_ener_zero=tot_ener_zero,
+            trainable=trainable,
+            atom_ener=atom_ener,
+            activation_function=activation_function,
+            precision=precision,
+            layer_name=layer_name,
+            use_aparam_as_mask=use_aparam_as_mask,
+            spin=spin,
+            mixed_types=mixed_types,
+            exclude_types=exclude_types,
+        )
+
+    @classmethod
+    def deserialize(cls, data: dict) -> "GeneralFitting":
+        data = copy.deepcopy(data)
+        check_version_compatibility(data.pop("@version", 1), 1, 1)
+        data.pop("var_name")
+        data.pop("dim_out")
+        return super().deserialize(data)
+
+    def serialize(self) -> dict:
+        """Serialize the fitting to dict."""
+        return {**super().serialize(), "type": "property", "task_num": self.task_num}
+
+    def output_def(self) -> FittingOutputDef:
+        return FittingOutputDef(
+            [
+                OutputVariableDef(
+                    self.var_name,
+                    [self.dim_out],
+                    reduciable=True,
+                    r_differentiable=False,
+                    c_differentiable=False,
+                ),
+            ]
+        )
+
+    def compute_output_stats(
+        self,
+        merged: Union[Callable[[], List[dict]], List[dict]],
+        stat_file_path: Optional[DPPath] = None,
+    ):
+        """
+        Compute the output statistics (e.g. energy bias) for the fitting net from packed data.
+
+        Parameters
+        ----------
+        merged : Union[Callable[[], List[dict]], List[dict]]
+            - List[dict]: A list of data samples from various data systems.
+                Each element, `merged[i]`, is a data dictionary containing `keys`: `torch.Tensor`
+                originating from the `i`-th data system.
+            - Callable[[], List[dict]]: A lazy function that returns data samples in the above format
+                only when needed. Since the sampling process can be slow and memory-intensive,
+                the lazy function helps by only sampling once.
+        stat_file_path : Optional[DPPath]
+            The path to the stat file.
+
+        """
+        pass
+
+    # make jit happy with torch 2.0.0
+    exclude_types: List[int]

deepmd/infer/deep_eval.py

@@ -73,6 +73,8 @@ class DeepEvalBackend(ABC):
         "dipole_derv_c_redu": "virial",
         "dos": "atom_dos",
         "dos_redu": "dos",
+        "property": "atom_property",
+        "property_redu": "property",
         "mask_mag": "mask_mag",
         "mask": "mask",
     }

deepmd/infer/deep_property.py

@@ -0,0 +1,137 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from typing import (
+    Any,
+    Dict,
+    List,
+    Optional,
+    Tuple,
+    Union,
+)
+
+import numpy as np
+
+from deepmd.dpmodel.output_def import (
+    FittingOutputDef,
+    ModelOutputDef,
+    OutputVariableDef,
+)
+
+from .deep_eval import (
+    DeepEval,
+)
+
+
+class DeepProperty(DeepEval):
+    """Properties of structures.
+
+    Parameters
+    ----------
+    model_file : Path
+        The name of the frozen model file.
+    *args : list
+        Positional arguments.
+    auto_batch_size : bool or int or AutoBatchSize, default: True
+        If True, automatic batch size will be used. If int, it will be used
+        as the initial batch size.
+    neighbor_list : ase.neighborlist.NewPrimitiveNeighborList, optional
+        The ASE neighbor list class to produce the neighbor list. If None, the
+        neighbor list will be built natively in the model.
+    **kwargs : dict
+        Keyword arguments.
+    """
+
+    @property
+    def output_def(self) -> ModelOutputDef:
+        """Get the output definition of this model."""
+        return ModelOutputDef(
+            FittingOutputDef(
+                [
+                    OutputVariableDef(
+                        "property",
+                        shape=[-1],
+                        reduciable=True,
+                        atomic=True,
+                    ),
+                ]
+            )
+        )
+
+    @property
+    def numb_task(self) -> int:
+        """Get the number of task."""
+        return self.get_numb_task()
+
+    def eval(
+        self,
+        coords: np.ndarray,
+        cells: Optional[np.ndarray],
+        atom_types: Union[List[int], np.ndarray],
+        atomic: bool = False,
+        fparam: Optional[np.ndarray] = None,
+        aparam: Optional[np.ndarray] = None,
+        mixed_type: bool = False,
+        **kwargs: Dict[str, Any],
+    ) -> Tuple[np.ndarray, ...]:
+        """Evaluate energy, force, and virial. If atomic is True,
+        also return atomic energy and atomic virial.
+
+        Parameters
+        ----------
+        coords : np.ndarray
+            The coordinates of the atoms, in shape (nframes, natoms, 3).
+        cells : np.ndarray
+            The cell vectors of the system, in shape (nframes, 9). If the system
+            is not periodic, set it to None.
+        atom_types : List[int] or np.ndarray
+            The types of the atoms. If mixed_type is False, the shape is (natoms,);
+            otherwise, the shape is (nframes, natoms).
+        atomic : bool, optional
+            Whether to return atomic energy and atomic virial, by default False.
+        fparam : np.ndarray, optional
+            The frame parameters, by default None.
+        aparam : np.ndarray, optional
+            The atomic parameters, by default None.
+        mixed_type : bool, optional
+            Whether the atom_types is mixed type, by default False.
+        **kwargs : Dict[str, Any]
+            Keyword arguments.
+
+        Returns
+        -------
+        property
+            The properties of the system, in shape (nframes, num_tasks).
+        """
+        (
+            coords,
+            cells,
+            atom_types,
+            fparam,
+            aparam,
+            nframes,
+            natoms,
+        ) = self._standard_input(coords, cells, atom_types, fparam, aparam, mixed_type)
+        results = self.deep_eval.eval(
+            coords,
+            cells,
+            atom_types,
+            atomic,
+            fparam=fparam,
+            aparam=aparam,
+            **kwargs,
+        )
+        atomic_property = results["property"].reshape(nframes, natoms, -1)
+        property = np.sum(atomic_property, axis=1)
+
+        if atomic:
+            return (
+                property,
+                atomic_property,
+            )
+        else:
+            return (property,)
+
+    def get_numb_task(self) -> int:
+        return self.deep_eval.get_numb_task()
+
+
+__all__ = ["DeepProperty"]

deepmd/pt/infer/deep_eval.py

@@ -35,6 +35,9 @@
 from deepmd.infer.deep_pot import (
     DeepPot,
 )
+from deepmd.infer.deep_property import (
+    DeepProperty,
+)
 from deepmd.infer.deep_wfc import (
     DeepWFC,
 )
@@ -164,6 +167,8 @@
             return DeepGlobalPolar
         elif "wfc" in model_output_type:
             return DeepWFC
+        elif "property" in model_output_type:
+            return DeepProperty
         else:
             raise RuntimeError("Unknown model type")
 

deepmd/pt/loss/__init__.py

@@ -11,6 +11,9 @@
 from .loss import (
     TaskLoss,
 )
+from .property import (
+    PropertyLoss,
+)
 from .tensor import (
     TensorLoss,
 )
@@ -21,4 +24,5 @@
     "EnergySpinLoss",
     "TensorLoss",
     "TaskLoss",
+    "PropertyLoss",
 ]