write_vasp_input_set
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)[source]#
Write VASP input set.
- Parameters
- structure
Structure
A structure.
- input_set_generator
VaspInputGenerator
A VASP input set generator.
- directory
str
orPath
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
.
- structure