class'transmuter', 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>, transformations=<factory>, transformation_params=None)[source]#

Bases: BaseVaspMaker

A maker to apply transformations to a structure before writing the input sets.

Note that if a transformation yields many structures, only the last structure in the list is used.

  • name (str) – The job name.

  • transformations (tuple of str) – The transformations to apply. Given as a list of names of transformation classes as defined in the modules in pymatgen.transformations. For example, ['DeformStructureTransformation', 'SupercellTransformation'].

  • transformation_params (tuple of dict or None) – The parameters used to instantiate each transformation class. Given as a list of dicts.

  • input_set_generator (StaticSetGenerator) – 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_vasp_dir=None)[source]#

Run a transmuter VASP job.

  • structure (Structure) – A pymatgen structure object.

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