vasp/xml format

vasp/xml format#

vasp/xml, xml

Implementation: VASPXMLFormat

VASP vasprun.xml labeled trajectory.

VASP (Vienna Ab initio Simulation Package) is a computer program for atomic scale materials modelling.

XML output contains structured ionic-step cells, coordinates, energies, forces, and stresses and is useful when text OUTCAR parsing is not desired.

The examples use the preferred alias vasp/xml; any alias listed above is equivalent.

import dpdata

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

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['vasp/xml'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem(file_name, begin=0, step=1, convergence_check=True, fmt: Literal['xml'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_vasp_xml(file_name, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_xml(file_name, begin=0, step=1, convergence_check=True, **kwargs) → dpdata.system.LabeledSystem

Load labeled ionic steps from vasprun.xml.

Parameters:

file_namestr or os.PathLike: VASP XML output file.
beginint, default=0: Index of the first ionic step to load.
stepint, default=1: Load every step-th ionic step.
convergence_checkbool, default=True: Exclude unconverged calculations when enabled.
**kwargsdict: Additional format arguments accepted for API compatibility.

Returns: