`aiida_vasp.inputset.vaspsets`#

Default input sets for VASP

Module Contents#

Classes#

Input set for VASP

API#

class aiida_vasp.inputset.vaspsets.VASPInputSet(set_name, overrides=None, verbose=False)[source]#

Bases: aiida_vasp.inputset.base.InputSet

Input set for VASP

Initialization

Initialise an InputSet

Args:: set_name: Name of the set to be loaded overrides: A dictionary of overriding inputs, the keys should be in lower case.

get_input_dict(structure: aiida.orm.StructureData, raw_python: bool = True) → Union[dict, aiida.orm.Dict][source]#: Compose the Dict object containing the input settings.

get_pp_mapping(structure: aiida.orm.StructureData) → dict[source]#: Return the mapping from element to the POTCAR name

get_potcar_family() → str[source]#

get_kpoints_spacing() → float[source]#