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