abacus/lcao/md format

abacus/pw/md format

abacus/md format

Class: AbacusMDFormat

Conversions

Convert from this format to LabeledSystem

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

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

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

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

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

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

Convert this format to LabeledSystem.

Returns:

LabeledSystem: converted system