abacus/lcao/relax format

Contents

abacus/lcao/relax format#

abacus/pw/relax format#

abacus/relax format#

Class: AbacusRelaxFormat

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(file_name, fmt: Literal['abacus/lcao/relax'] = None) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, fmt: Literal['abacus/pw/relax'] = None) → dpdata.system.LabeledSystem

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

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

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

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

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system