SlowQuenchMLFFMDMaker

class atomate2.forcefields.flows.mpmorph.SlowQuenchMLFFMDMaker(md_maker=<factory>, name='ForceField slow quench', quench_start_temperature=3000, quench_end_temperature=500, quench_temperature_step=500, quench_n_steps=1000, descent_method='stepwise')[source]

Bases: SlowQuenchMaker

Slow quench from high to low temperature using ForceFieldMDMaker.

Quenches a provided structure with a molecular dynamics run from a desired high temperature to a desired low temperature. Flow creates a series of MD runs that holds at a certain temperature and initiates the following MD run at a lower temperature (step-wise temperature MD runs).

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • md_maker (ForceFieldMDMaker) – MDMaker to generate the molecular dynamics jobs specifically for MLFF MDs

  • quench_start_temperature (float = 3000) – Starting temperature for quench; default 3000K

  • quench_end_temperature (float = 500) – Ending temperature for quench; default 500K

  • quench_temperature_step (float = 500) – Temperature step for quench; default 500K drop

  • quench_n_steps (int = 1000) – Number of steps for quench; default 1000 steps

  • descent_method (Literal['stepwise', 'linear with hold'])

call_md_maker(structure, temp, prev_dir=None)[source]

Call the MD maker to create the MD jobs for MLFF Only.

Parameters:
Return type:

Flow | Job