abacus/relax format

Aliases

abacus/lcao/relax, abacus/pw/relax, abacus/relax

Implementation: AbacusRelaxFormat

Overview

ABACUS ionic- or cell-relaxation calculation directory.

ABACUS is an open-source DFT package. The reader reconstructs relaxation frames from the ABACUS log and saved STRU_ION*_D structures and attaches the available energies, forces, virials, movement flags, and magnetic data.

Quick examples

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

import dpdata

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

Conversions

Convert from this format to LabeledSystem

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

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

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

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

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

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

Load an ABACUS relaxation trajectory.

Parameters:

file_namestr or os.PathLike

Calculation directory containing the ABACUS input and relaxation output files.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem

converted system