RelaxMaker

class atomate2.aims.jobs.core.RelaxMaker(name='Relaxation calculation', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_aims_kwargs=<factory>, run_aims_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>, store_output_data=True, calc_type='relax')

Bases: BaseAimsMaker

Maker to create relaxation calculations.

Parameters:

• calc_type (str) – The type key for the calculation

• name (str) – The job name

• input_set_generator (.AimsInputGenerator) – The InputGenerator for the calculation

• write_input_set_kwargs (dict[str, Any])

• copy_aims_kwargs (dict[str, Any])

• run_aims_kwargs (dict[str, Any])

• task_document_kwargs (dict[str, Any])

• stop_children_kwargs (dict[str, Any])

• write_additional_data (dict[str, Any])

• store_output_data (bool)

classmethod fixed_cell_relaxation(*args, **kwargs)

Create a fixed cell relaxation maker.

Return type:

RelaxMaker

classmethod full_relaxation(*args, **kwargs)

Create a full relaxation maker.

Return type:

RelaxMaker