MPGGADoubleRelaxStaticMaker#

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

Bases: Maker

Maker to perform a VASP GGA relaxation workflow with MP settings.

Only the middle job performing a PBE 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.

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

1, 2 or 3-step flow with optional pre-relax and final static jobs.

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