fhi_aims/scf format

Contents

fhi_aims/scf format#

Class: FhiSCFFormat

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name, fmt: Literal['fhi_aims/scf'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_fhi_aims_scf(file_name) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system