CellOptMaker

class atomate2.cp2k.jobs.core.CellOptMaker(name='relax', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_cp2k_kwargs=<factory>, run_cp2k_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>, transformations=<factory>, transformation_params=None, store_output_data=True)

Bases: BaseCp2kMaker

Maker to create CP2K cell optimization jobs.

Parameters:

• name (str) – The job name.

• input_set_generator (.Cp2kInputGenerator) – A generator used to make the input set.

• write_input_set_kwargs (dict) – Keyword arguments that will get passed to write_cp2k_input_set.

• copy_cp2k_kwargs (dict) – Keyword arguments that will get passed to copy_cp2k_outputs.

• run_cp2k_kwargs (dict) – Keyword arguments that will get passed to run_cp2k.

• task_document_kwargs (dict) – Keyword arguments that will get passed to TaskDocument.from_directory.

• stop_children_kwargs (dict) – Keyword arguments that will get passed to should_stop_children.

• write_additional_data (dict) – Additional data to write to the current directory. Given as a dict of {filename: data}. Note that if using FireWorks, dictionary keys cannot contain the “.” character which is typically used to denote file extensions. To avoid this, use the “:” character, which will automatically be converted to “.”. E.g. {"my_file:txt": "contents of the file"}.

• transformations (tuple[str, ...])

• transformation_params (tuple[dict, ...] | None)

• store_output_data (bool)