vasp/outcar format

vasp/outcar format#

Aliases#

outcar, vasp/outcar

Implementation: VASPOutcarFormat

Overview#

VASP OUTCAR labeled trajectory.

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

The reader extracts ionic-step cells, coordinates, energies, forces, and virials. It supports frame subsampling, convergence filtering, and recursive loading of conventionally named OUTCAR files into dpdata.MultiSystems.

Quick examples#

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

import dpdata

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

# Multiple compositions or calculation directories
systems = dpdata.MultiSystems.from_file("input_directory", fmt="vasp/outcar")

Conversions#

Convert from this format to LabeledSystem#

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

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

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

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

Load labeled ionic steps from a VASP OUTCAR.

Parameters:

file_namestr or os.PathLike: VASP OUTCAR 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 electronic or ionic steps when enabled.
**kwargsdict: Additional options. ml=True reads labels from VASP’s machine- learning force-field output blocks.

Returns:

LabeledSystem: converted system

Convert from this format to MultiSystems#

dpdata.MultiSystems.from_outcar(directory, **kwargs) → dpdata.system.MultiSystems

dpdata.MultiSystems.from_vasp_outcar(directory, **kwargs) → dpdata.system.MultiSystems

Find conventionally named OUTCAR files below directory.

VASP calculations are commonly stored one calculation per directory, so the objects consumed by from_labeled_system() are the OUTCAR files themselves rather than the calculation directories. Searching recursively also supports grouping calculations below intermediate directories such as workflow stages or temperatures.