MolStaticMaker

class atomate2.vasp.jobs.adsorption.MolStaticMaker(name='mol_static_maker__', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_vasp_kwargs=<factory>, run_vasp_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>)[source]

Bases: BaseVaspMaker

Maker for molecule static energy calculation.

Parameters:

  • name (str) – The name of the flow produced by the maker.

  • input_set_generator (VaspInputGenerator) – The input set generator for the static energy calculation.

  • write_input_set_kwargs (dict)

  • copy_vasp_kwargs (dict)

  • run_vasp_kwargs (dict)

  • task_document_kwargs (dict)

  • stop_children_kwargs (dict)

  • write_additional_data (dict)