NEPMDMaker

class atomate2.forcefields.md.NEPMDMaker(name='MLFF.NEP MD', force_field_name='MLFF.NEP', time_step=None, n_steps=1000, ensemble='nvt', dynamics='langevin', temperature=300.0, pressure=None, ase_md_kwargs=None, calculator_kwargs=<factory>, traj_file=None, traj_file_fmt='ase', traj_interval=1, mb_velocity_seed=None, zero_linear_momentum=False, zero_angular_momentum=False, task_document_kwargs=<factory>)

Bases: ForceFieldMDMaker

Perform an MD run with NEP.

Parameters:

• name (str)

• force_field_name (str)

• time_step (float | None)

• n_steps (int)

• ensemble (Literal['nve', 'nvt', 'npt'])

• dynamics (str | MolecularDynamics)

• temperature (float | Sequence | np.ndarray | None)

• pressure (float | Sequence | np.ndarray | None)

• ase_md_kwargs (dict | None)

• calculator_kwargs (dict)

• traj_file (str | Path | None)

• traj_file_fmt (Literal['pmg', 'ase'])

• traj_interval (int)

• mb_velocity_seed (int | None)

• zero_linear_momentum (bool)

• zero_angular_momentum (bool)

• task_document_kwargs (dict)