gaussian/fchk format

Contents

gaussian/fchk format#

Class: GaussianFChkFormat

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name: 'FileType', has_forces=True, has_hessian=True, fmt: Literal['gaussian/fchk'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_gaussian_fchk(file_name: 'FileType', has_forces=True, has_hessian=True) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system