NonSCFMaker

class atomate2.cp2k.jobs.core.NonSCFMaker(name='non-scf', 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)[source]

Bases: BaseCp2kMaker

Maker to create non self consistent field CP2K 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)

make(structure, prev_dir, mode='uniform')[source]

Run a non-scf CP2K job.

Parameters:

  • structure (.Structure) – A pymatgen structure object.

  • prev_dir (str or Path or None) – A previous CP2K calculation directory to copy output files from.

  • mode (str) – Type of band structure calculation. Options are: - “line”: Full band structure along symmetry lines. - “uniform”: Uniform mesh band structure.

Return type:

None