pyiron_atomistics.dft.bader.Bader

class pyiron_atomistics.dft.bader.Bader(structure: Atoms, working_directory: str)

Bases: Bader

__init__(structure: Atoms, working_directory: str) → None

Initialize the Bader module

Parameters:

job (pyiron_atomistics.dft.job.generic.GenericDFTJob) – A DFT job instance (finished/converged job)

Methods

__init__(structure, working_directory)	Initialize the Bader module
compute_bader_charges([extra_arguments])	Run Bader analysis on the output from the DFT job

compute_bader_charges(extra_arguments: str | None = None) → Tuple[ndarray, ndarray]

Run Bader analysis on the output from the DFT job

Parameters:

extra_arguments (str) – Extra arguments to the Bader program

Returns:

Charges and volumes as numpy arrays

Return type:

tuple