LobsterMaker#

class atomate2.lobster.jobs.LobsterMaker(name='lobster', task_document_kwargs=<factory>, user_lobsterin_settings=None, run_lobster_kwargs=<factory>, calculation_type='standard')[source]#

Bases: Maker

LOBSTER job maker.

The maker copies DFT output files necessary for the LOBSTER run. It will create all lobsterin files, run LOBSTER, zip the outputs and parse the LOBSTER outputs.

Parameters:

  • name (str) – Name of jobs produced by this maker.

  • task_document_kwargs (dict) – Keyword arguments passed to LobsterTaskDocument.from_directory.

  • user_lobsterin_settings (dict) – Dict including additional information on the Lobster settings.

  • run_lobster_kwargs (dict) – Keyword arguments that will get passed to run_lobster.

  • calculation_type (str) – Type of calculation for the Lobster run that will get passed to Lobsterin.standard_calculations_from_vasp_files.

make(wavefunction_dir=None, basis_dict=None)[source]#

Run a LOBSTER calculation.

Parameters:

  • wavefunction_dir (str or Path) – A directory containing a WAVEFUNCTION and other outputs needed for Lobster

  • basis_dict (dict) – A dict including information on the basis set

Return type:

LobsterTaskDocument