siesta/aimd_output format

Contents

siesta/aimd_output format#

Class: SiestaAIMDOutputFormat

Conversions#

Convert from this format to System#

dpdata.System(file_name, fmt: Literal['siesta/aimd_output'] = None) → dpdata.system.System

dpdata.System.from_siesta_aimd_output(file_name) → dpdata.system.System

Convert this format to System.

Returns:

System: converted system

Convert from this format to LabeledSystem#

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

dpdata.LabeledSystem.from_siesta_aimd_output(file_name) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system