write_vasp_input_set

atomate2.vasp.files.write_vasp_input_set(structure: Structure, input_set_generator: VaspInputGenerator, directory: str | Path = '.', from_prev: bool = False, apply_incar_updates: bool = True, potcar_spec: bool = False, clean_prev: bool = True, **kwargs)

Write VASP input set.

Parameters

structureStructure

A structure.

input_set_generatorVaspInputGenerator

A VASP input set generator.

directorystr or Path

The directory to write the input files to.

from_prevbool

Whether to initialize the input set from a previous calculation.

apply_incar_updatesbool

Whether to apply incar updates given in the ~/.atomate2.yaml settings file.

potcar_specbool

Whether to use the POTCAR.spec file instead of the POTCAR file.

clean_prevbool

Remove previous KPOINTS, INCAR, POSCAR, and POTCAR before writing new inputs.

**kwargs

Keyword arguments that will be passed to VaspInputSet.write_input.