vasp/string format

Contents

vasp/string format#

Class: VASPStringFormat

Conversions#

Convert from System to this format#

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

dpdata.System.to_vasp_string(frame_idx=0)

Dump the system in vasp POSCAR format string.

Parameters:

frame_idxint: The index of the frame to dump

Convert from LabeledSystem to this format#

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

dpdata.LabeledSystem.to_vasp_string(frame_idx=0)

Dump the system in vasp POSCAR format string.

Parameters:

frame_idxint: The index of the frame to dump