BaseVaspMaker

class atomate2.vasp.jobs.base.BaseVaspMaker(name='base vasp job', 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: Maker

Base VASP job maker.

Parameters:

• name (str) – The job name.

• input_set_generator (.VaspInputGenerator) – 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"}.

make(structure, prev_dir=None)

Run a VASP calculation.

Parameters:

• structure (Structure) – A pymatgen structure object.

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

Returns:

Response – commands of the VASP run.

Return type:

A response object containing the output, detours and stop