MDMaker

class atomate2.vasp.jobs.md.MDMaker(name='molecular dynamics', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_vasp_kwargs=<factory>, run_vasp_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>)

Bases: BaseVaspMaker

Maker to create VASP molecular dynamics jobs.

Parameters:

• name (str) – The job name.

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

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

• copy_vasp_kwargs (dict) – Keyword arguments that will get passed to copy_vasp_outputs.

• run_vasp_kwargs (dict) – Keyword arguments that will get passed to run_vasp.

• task_document_kwargs (dict) – Keyword arguments that will get passed to TaskDoc.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"}.