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>)[source]¶
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)