VaspInputSet#
- class atomate2.vasp.sets.base.VaspInputSet(incar, poscar, potcar, kpoints=None, optional_files=None)[source]#
Bases:
InputSet
A class to represent a set of VASP inputs.
- Parameters:
incar (Incar) – An Incar object.
kpoints (Kpoints | None) – A Kpoints object.
poscar (Poscar) – A Poscar object.
optional_files (dict | None) – Other input files supplied as a dict of
{filename: object}
. The objects should follow standard pymatgen conventions in implementing anas_dict()
andfrom_dict
method.
- write_input(directory, make_dir=True, overwrite=True, potcar_spec=False)[source]#
Write VASP input files to a directory.