vasp/outcar format

Contents

vasp/outcar format#

outcar format#

Class: VASPOutcarFormat

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['vasp/outcar'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['outcar'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_vasp_outcar(file_name, begin=0, step=1, convergence_check=True) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_outcar(file_name, begin=0, step=1, convergence_check=True) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system