vasp/string format

vasp/string format#

Aliases#

vasp/string

Implementation: VASPStringFormat

Overview#

In-memory VASP POSCAR text representation.

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

Unlike vasp/poscar, this write-only helper returns the POSCAR content as a string instead of writing it to a file.

Quick examples#

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

import dpdata

# Load or construct the system to write
system = dpdata.System("input_file")

# Write geometry-only data
converted = system.to("vasp/string")

Conversions#

Convert from System to this format#

dpdata.System.to(fmt: Literal['vasp/string'], frame_idx=0, **kwargs)

dpdata.System.to_vasp_string(frame_idx=0, **kwargs)

Dump the system in vasp POSCAR format string.

Parameters:

frame_idxint: The index of the frame to dump
**kwargsdict: other parameters

Convert from LabeledSystem to this format#

dpdata.LabeledSystem.to(fmt: Literal['vasp/string'], frame_idx=0, **kwargs)

dpdata.LabeledSystem.to_vasp_string(frame_idx=0, **kwargs)