DoubleRelaxMaker

class atomate2.cp2k.flows.core.DoubleRelaxMaker(name='double relax', relax_maker1=<factory>, relax_maker2=<factory>)[source]

Bases: Maker

Maker to perform a double CP2K relaxation.

Parameters:

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

  • relax_maker1 (.BaseCp2kMaker) – Maker to use to generate the first relaxation.

  • relax_maker2 (.BaseCp2kMaker) – Maker to use to generate the second relaxation.

make(structure, prev_dir=None)[source]

Create a flow with two chained relaxations.

Parameters:

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

  • prev_dir (str or Path or None) – A previous Cp2k calculation directory to copy output files from.

Returns:

A flow containing two relaxations.

Return type:

Flow

classmethod from_relax_maker(relax_maker)[source]

Instantiate the DoubleRelaxMaker with two relax makers of the same type.

Parameters:

relax_maker (.BaseCp2kMaker) – Maker to use to generate the first and second relaxations.

Return type:

Self