gaussian/md format

Contents

gaussian/md format#

Class: GaussianMDFormat

Conversions#

Convert from this format to LabeledSystem#

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

dpdata.LabeledSystem.from_gaussian_md(file_name: 'FileType') → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system