abacus/md format

abacus/md format#

Aliases#

abacus/lcao/md, abacus/md, abacus/pw/md

Implementation: AbacusMDFormat

Overview#

ABACUS molecular-dynamics calculation directory.

ABACUS is an open-source DFT package. This format reads the trajectory and labels emitted by an ABACUS MD run, including optional force, virial, movement, and magnetic data.

Quick examples#

The examples use the preferred alias abacus/md; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="abacus/md")

Conversions#

Convert from this format to LabeledSystem#

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

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

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

dpdata.LabeledSystem.from_abacus_lcao_md(file_name, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_abacus_md(file_name, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_abacus_pw_md(file_name, **kwargs) → dpdata.system.LabeledSystem

Load frames from an ABACUS MD calculation.

Parameters:

file_namestr or os.PathLike: Calculation directory containing INPUT, STRU, and OUT.<suffix> MD output files.
**kwargsdict: Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem: converted system