siesta/aimd_output format

siesta/aimd_output format#

Aliases#

siesta/aimd_output

Implementation: SiestaAIMDOutputFormat

Overview#

SIESTA ab initio molecular-dynamics output.

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

This reader handles the multi-frame layout emitted by SIESTA AIMD runs and can return either the trajectory geometry alone or all available labels.

Quick examples#

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

import dpdata

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

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

Conversions#

Convert from this format to System#

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

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

Load geometry from a SIESTA AIMD output.

Parameters:

file_namestr or os.PathLike: SIESTA AIMD output file.
**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/aimd_output'] = None, **kwargs) → dpdata.system.LabeledSystem

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

Load geometry and labels from a SIESTA AIMD output.