gaussian/md format
Class: GaussianMDFormat
Conversions
Convert from this format to LabeledSystem
- dpdata.LabeledSystem(file_name, fmt: Literal['gaussian/md'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_gaussian_md(file_name) dpdata.system.LabeledSystem
Convert this format to LabeledSystem.
- Returns:
- LabeledSystem
converted system