deepmd.dpmodel.model.make_model

Functions

model_call_from_call_lower(→ dict[str, ...)	Return model prediction from lower interface.
make_model() → type)	Make a model as a derived class of an atomic model.

Module Contents

deepmd.dpmodel.model.make_model.model_call_from_call_lower(*, call_lower: collections.abc.Callable[[numpy.ndarray, numpy.ndarray, numpy.ndarray, numpy.ndarray | None, numpy.ndarray | None, bool], dict[str, deepmd.dpmodel.array_api.Array]], rcut: float, sel: list[int], mixed_types: bool, model_output_def: deepmd.dpmodel.output_def.ModelOutputDef, coord: deepmd.dpmodel.array_api.Array, atype: deepmd.dpmodel.array_api.Array, box: deepmd.dpmodel.array_api.Array | None = None, fparam: deepmd.dpmodel.array_api.Array | None = None, aparam: deepmd.dpmodel.array_api.Array | None = None, do_atomic_virial: bool = False, coord_corr_for_virial: deepmd.dpmodel.array_api.Array | None = None, charge_spin: deepmd.dpmodel.array_api.Array | None = None, neighbor_list: deepmd.dpmodel.utils.NeighborList | None = None) → dict[str, deepmd.dpmodel.array_api.Array]

Return model prediction from lower interface.

Parameters:

coord

The coordinates of the atoms. shape: nf x (nloc x 3)

atype

The type of atoms. shape: nf x nloc

box

The simulation box. shape: nf x 9

fparam

frame parameter. nf x ndf

aparam

atomic parameter. nf x nloc x nda

do_atomic_virial

If calculate the atomic virial.

neighbor_list

The neighbor-list construction strategy. None uses the default all-pairs builder (DefaultNeighborList), reproducing the historical behavior. An alternative strategy (e.g. an O(N) cell list) may be injected to speed up neighbor-list construction; it returns the same extended representation, so model outputs are unchanged.

Returns:

ret_dict

The result dict of type dict[str,np.ndarray]. The keys are defined by the ModelOutputDef.

deepmd.dpmodel.model.make_model.make_model(T_AtomicModel: type[deepmd.dpmodel.atomic_model.base_atomic_model.BaseAtomicModel], T_Bases: tuple[type, Ellipsis] = ()) → type

Make a model as a derived class of an atomic model.

The model provide two interfaces.

1. the call_lower, that takes extended coordinates, atyps and neighbor list, and outputs the atomic and property and derivatives (if required) on the extended region.

2. the call, that takes coordinates, atypes and cell and predicts the atomic and reduced property, and derivatives (if required) on the local region.

Parameters:

T_AtomicModel

The atomic model.

T_Bases

Additional base classes for the returned model class. Defaults to (). For example, dpmodel passes (NativeOP,).

Returns:

CM

The model.