write_aims_input_set

atomate2.aims.files.write_aims_input_set(structure, input_set_generator, directory='.', prev_dir=None, **kwargs)[source]

Write FHI-aims input set.

Parameters:

  • structure (Structure or Molecule) – A to write the input set for.

  • input_set_generator (.AimsInputGenerator) – An GHI-aims input set generator.

  • directory (str or Path) – The directory to write the input files to.

  • prev_dir (str or Path or None) – If the input set is to be initialized from a previous calculation, the previous calc directory

  • **kwargs – Keyword arguments to pass to AimsInputSet.write_input.

Return type:

None