cp2k/aimd_output format

Contents

cp2k/aimd_output format#

Class: CP2KAIMDOutputFormat

Conversions#

Convert from this format to LabeledSystem#

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

dpdata.LabeledSystem.from_cp2k_aimd_output(file_name, restart=False) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system