cp2k/output format

Class: CP2KOutputFormat

Conversions

Convert from this format to LabeledSystem

dpdata.LabeledSystem(file_name, restart=False, fmt: Literal['cp2k/output'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_cp2k_output(file_name, restart=False) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system