CastepStaticSetGenerator

CastepStaticSetGenerator#

class autoplex.misc.castep.utils.CastepStaticSetGenerator(structure=None, config_dict=<factory>, user_param_settings=<factory>, user_cell_settings=<factory>, sort_structure=True, CONFIG=<factory>, lepsilon=False, lcalcpol=False)[source]#

Bases: CastepInputGenerator

Class to generate CASTEP static (single-point) input sets.

This class creates input parameters for CASTEP static energy calculations, similar to VASP StaticSetGenerator.

Parameters:

  • lepsilon (bool) – Whether to calculate dielectric properties (similar to VASP LEPSILON)

  • lcalcpol (bool) – Whether to calculate polarization (similar to VASP LCALCPOL)

  • **kwargs – Other keyword arguments passed to CastepInputGenerator

  • structure (Structure | None)

  • config_dict (dict)

  • user_param_settings (dict)

  • user_cell_settings (dict)

  • sort_structure (bool)

  • CONFIG (dict)

property param_updates: dict#

Get updates to the PARAM for a static CASTEP job.

Returns:

Dictionary of CASTEP .param file parameters for static calculations

Return type:

dict

property cell_updates: dict#

Get updates to the CELL for a static CASTEP job.

Returns:

Dictionary of CASTEP .cell file parameters for static calculations

Return type:

dict