NonSCFMaker#

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

Bases: BaseVaspMaker

Maker to create non self consistent field VASP jobs.

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, mode='uniform')[source]#

Run a non-scf VASP job.

Parameters:

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

  • prev_dir (str or Path or None) – A previous VASP 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:

Response