abacus/lcao/md format

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

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