abacus/scf format

Aliases

abacus/lcao/scf, abacus/pw/scf, abacus/scf

Implementation: AbacusSCFFormat

Overview

ABACUS self-consistent-field calculation directory.

ABACUS is an open-source DFT package. The reader combines the calculation’s INPUT and STRU files with the corresponding OUT.<suffix>/running_scf.log output and returns the final labeled configuration.

Quick examples

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

import dpdata

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

Conversions

Convert from this format to LabeledSystem

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

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

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

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

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

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

Load an ABACUS SCF calculation.

Parameters:

file_namestr or os.PathLike

Calculation directory containing INPUT, STRU, and the ABACUS output directory.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem

converted system