SlowQuenchMaker

class atomate2.common.flows.mpmorph.SlowQuenchMaker(md_maker, name='slow quench', quench_start_temperature=3000, quench_end_temperature=500, quench_temperature_step=500, quench_n_steps=1000, descent_method='stepwise')[source]

Bases: Maker

Slow quench from high to low temperature structures.

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 (Maker | None = None) – Can only be an MDMaker or ForceFieldMDMaker. Defaults to None. If None, will not work. #WORK IN PROGRESS.

  • 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 (str = "stepwise") – Descent method for quench; default “stepwise”. Others available: “linear with hold”

make(structure, prev_dir=None)[source]

Create a slow quench flow with md maker.

Parameters:

  • structure (.Structure) – A pymatgen structure object.

  • prev_dir (str or Path or None) – A previous VASP calculation directory to copy output files from.

Returns:

A flow containing series of relax and static runs.

Return type:

Flow

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

Call MD maker for slow quench.

To be implemented in subclasses.

Parameters:

  • structure (.Structure) – A pymatgen structure object.

  • temp (float) – The temperature in Kelvin.

  • prev_dir (str or Path or None) – A previous calculation directory to copy output files from.

Return type:

A slow quench .Flow or .Job