deepmd.driver

dpdata driver.

Module Contents

Classes

DPDriver

DeePMD-kit driver.

class deepmd.driver.DPDriver(dp: str)

Bases: dpdata.driver.Driver

DeePMD-kit driver.

Parameters:

dpdeepmd.DeepPot or str

The deepmd-kit potential class or the filename of the model.

Examples

>>> DPDriver("frozen_model.pb")

label(data: dict) → dict

Label a system data by deepmd-kit. Returns new data with energy, forces, and virials.

Parameters:

datadict

data with coordinates and atom types

Returns:

dict

labeled data with energies and forces