siesta/output format

siesta/output format#

Aliases#

siesta/output

Implementation: SiestaOutputFormat

Overview#

SIESTA single-step text output.

SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an open-source DFT package based on linear-scaling methods and LCAO basis sets.

The format can be loaded as an unlabeled structure or as a labeled system containing the energy, forces, and virial reported by SIESTA.

Quick examples#

The examples use the preferred alias siesta/output; any alias listed above is equivalent.

import dpdata

# Geometry-only data
system = dpdata.System("input_file", fmt="siesta/output")

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

Conversions#

Convert from this format to System#

dpdata.System(file_name, fmt: Literal['siesta/output'] = None, **kwargs) → dpdata.system.System

dpdata.System.from_siesta_output(file_name, **kwargs) → dpdata.system.System

Load geometry from a SIESTA output file.

Parameters:

file_namestr or os.PathLike: SIESTA text output.
**kwargsdict: Additional format arguments accepted for API compatibility.

Returns:

System: converted system

Convert from this format to LabeledSystem#

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

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

Load geometry and labels from a SIESTA output file.