FastQuenchMaker

class atomate2.common.flows.mpmorph.FastQuenchMaker(relax_maker, static_maker, name='fast quench', relax_maker2=None)[source]

Bases: Maker

Fast quench flow from high temperature to 0K structures.

Quenches a provided structure with a single (or double) relaxation and a static calculation at 0K.

Parameters:

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

  • relax_maker (Maker) – Relax Maker

  • relax_maker2 (Maker or None) – Relax Maker for a second relaxation; useful for tighter convergence

  • static_maker (Maker) – Static Maker

make(structure, prev_dir=None)[source]

Create a fast quench flow with relax and static makers.

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