MDMaker

class atomate2.cp2k.jobs.core.MDMaker(name='md', 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 for creating MD jobs.

Parameters:

  • name (str) – The job name.

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

  • task_document_kwargs (dict) – Task document kwargs to pass to the base maker. By default this maker will turn-on the storing of a trajectory.

  • write_input_set_kwargs (dict)

  • copy_cp2k_kwargs (dict)

  • run_cp2k_kwargs (dict)

  • stop_children_kwargs (dict)

  • write_additional_data (dict)

  • transformations (tuple[str, ...])

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

  • store_output_data (bool)