gaussian/log format

Contents

gaussian/log format#

Class: GaussianLogFormat

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name: 'FileType', md=False, fmt: Literal['gaussian/log'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_gaussian_log(file_name: 'FileType', md=False) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system