vasp/poscar format

vasp/poscar format#

Aliases#

contcar, poscar, vasp/contcar, vasp/poscar

Implementation: VASPPoscarFormat

Overview#

VASP POSCAR or CONTCAR structure file.

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

POSCAR/CONTCAR stores one periodic configuration and optional selective dynamics flags. It does not contain energies or forces, so it maps to dpdata.System rather than dpdata.LabeledSystem.

Quick examples#

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

import dpdata

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

# Write geometry-only data
system.to("vasp/poscar", "output_path")

Conversions#

Convert from this format to System#

dpdata.System(file_name: 'FileType', fmt: Literal['contcar'] = None, **kwargs) → dpdata.system.System
dpdata.System(file_name: 'FileType', fmt: Literal['poscar'] = None, **kwargs) → dpdata.system.System
dpdata.System(file_name: 'FileType', fmt: Literal['vasp/contcar'] = None, **kwargs) → dpdata.system.System
dpdata.System(file_name: 'FileType', fmt: Literal['vasp/poscar'] = None, **kwargs) → dpdata.system.System
dpdata.System.from_contcar(file_name: 'FileType', **kwargs) → dpdata.system.System
dpdata.System.from_poscar(file_name: 'FileType', **kwargs) → dpdata.system.System
dpdata.System.from_vasp_contcar(file_name: 'FileType', **kwargs) → dpdata.system.System
dpdata.System.from_vasp_poscar(file_name: 'FileType', **kwargs) → dpdata.system.System

Load a VASP POSCAR or CONTCAR file.

Parameters:
file_namestr or os.PathLike or file-like object

POSCAR/CONTCAR input.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:
System

converted system

Convert from System to this format#

dpdata.System.to(fmt: Literal['contcar'], file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.System.to(fmt: Literal['poscar'], file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.System.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.System.to(fmt: Literal['vasp/poscar'], file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.System.to_contcar(file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.System.to_poscar(file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.System.to_vasp_contcar(file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.System.to_vasp_poscar(file_name: 'FileType', frame_idx=0, **kwargs)

Dump the system in vasp POSCAR format.

Parameters:
file_namestr

The output file name

frame_idxint

The index of the frame to dump

**kwargsdict

other parameters

Convert from LabeledSystem to this format#

dpdata.LabeledSystem.to(fmt: Literal['contcar'], file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.LabeledSystem.to(fmt: Literal['poscar'], file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.LabeledSystem.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.LabeledSystem.to(fmt: Literal['vasp/poscar'], file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.LabeledSystem.to_contcar(file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.LabeledSystem.to_poscar(file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.LabeledSystem.to_vasp_contcar(file_name: 'FileType', frame_idx=0, **kwargs)
dpdata.LabeledSystem.to_vasp_poscar(file_name: 'FileType', frame_idx=0, **kwargs)

Dump the system in vasp POSCAR format.

Parameters:
file_namestr

The output file name

frame_idxint

The index of the frame to dump

**kwargsdict

other parameters