MPMetaGGADoubleRelaxStaticMaker#

class atomate2.vasp.flows.mp.MPMetaGGADoubleRelaxStaticMaker(name='MP meta-GGA relax', relax_maker1=<factory>, relax_maker2=<factory>, relax_maker=<factory>, static_maker=<factory>)[source]#

Bases: MPGGADoubleRelaxMaker

Flow with optional pre-relax and final static jobs.

Only the middle job performing a meta-GGA relaxation is non-optional.

Parameters:

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

  • relax_maker (.BaseVaspMaker) – Maker to generate the relaxation.

  • static_maker (.BaseVaspMaker) – Maker to generate the static calculation before the relaxation.

  • relax_maker1 (Maker | None) –

  • relax_maker2 (Maker) –

make(structure, prev_dir=None)[source]#

Create a 2-step flow with a cheap pre-relaxation followed by a high-quality one.

An optional static calculation can be performed before the relaxation.

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 the MP relaxation workflow.

Return type:

Flow