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