CastepMagresSetGenerator

CastepMagresSetGenerator#

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

Bases: CastepInputGenerator

Class to generate CASTEP input sets for task: magres (NMR prediction).

This class creates input parameters for CASTEP NMR predictions

Parameters:

  • use_efg (bool) – Whether to calculate the EFG alongside the shielding tensor, default True

  • **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 magres CASTEP job.

Returns:

Dictionary of CASTEP .param file parameters for NMR prediction

Return type:

dict

property cell_updates: dict#

Get updates to the CELL for a magres CASTEP job.

Returns:

Dictionary of CASTEP .cell file parameters for NMR prediction

Return type:

dict