dpgen2.fp package

Submodules

dpgen2.fp.vasp module

class dpgen2.fp.vasp.VaspInputs(kspacing: Union[float, List[float]], kgamma: bool = True, incar_template_name: Optional[str] = None, potcar_names: Optional[Dict[str, str]] = None)[source]

Bases: object

Attributes
incar_template
potcars

Methods

incar_from_file

make_kpoints

make_potcar

potcars_from_file
incar_from_file(fname: str)[source]
property incar_template
make_kpoints(box: array) → str[source]
make_potcar(atom_names) → str[source]
property potcars
potcars_from_file(dict_fnames: Dict[str, str])[source]
dpgen2.fp.vasp.make_kspacing_kpoints(box, kspacing, kgamma)[source]