CastepInputGenerator

class autoplex.misc.castep.utils.CastepInputGenerator(structure=None, config_dict=<factory>, user_param_settings=<factory>, user_cell_settings=<factory>, sort_structure=True)

Bases: object

Base class for CASTEP input set generation.

It is used to manage both .param and .cell file settings for CASTEP calculations.

Parameters:

• structure (Structure | None) – The crystal structure for the calculation

• config_dict (dict) – Base configuration dictionary with default CASTEP settings

• user_param_settings (dict) – User-specified .param file settings (equivalent to VASP INCAR)

• user_cell_settings (dict) – User-specified .cell file settings

• sort_structure (bool) – Whether to sort atoms by electronegativity before calculation

property param_updates: dict

Updates to the PARAM config for this calculation type.

Override this method in subclasses to define calculation-specific parameter settings.

Returns:

Dictionary of CASTEP .param file parameters

Return type:

dict

property cell_updates: dict

Updates to the CELL config for this calculation type.

Override this method in subclasses to define calculation-specific cell settings.

Returns:

Dictionary of CASTEP .cell file parameters

Return type:

dict

get_input_set(structure=None)

Generate CASTEP input set as dictionary.

Parameters:

structure (Structure | None) – Structure to use for calculation. If None, uses self.structure

Returns:

Dictionary containing ‘param’, ‘cell’, and ‘structure’ keys

Return type:

dict

Raises:

ValueError – If no structure is available