potcar spec kwarg

[jmmshn]

Unused potcar_spec kwarg

It looks like there is an potcar_spec kwarg here

atomate2/src/atomate2/vasp/sets/base.py

Line 73 in e7bfdb9

potcar_spec: bool = False,

which might be useful for live debugging, but write_vasp_input_set cannot use it since it breaks the input set creation here:

atomate2/src/atomate2/vasp/files.py

Line 171 in f319382

vis = input_set_generator.get_input_set(structure, prev_dir=prev_dir)

This should allow you to write input files but it still looks like the KPOINTS file is missing.

Is this the expected behavior?

from atomate2.vasp.sets.core import RelaxSetGenerator
from atomate2.vasp.files import write_vasp_input_set
from pymatgen.core import Structure

mgo_structure = Structure(
    lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]],
    species=["Mg", "O"],
    coords=[[0, 0, 0], [0.5, 0.5, 0.5]],
)
gen = RelaxSetGenerator()
write_vasp_input_set(mgo_structure, input_set_generator=gen, potcar_spec=True)

### creates inputfile but missing KPOINTS

[jmmshn]

Oh nvm I was not aware of this VASP flag
https://www.vasp.at/wiki/index.php/KSPACING

[utf]

Thanks! Good spot.

[utf]

I just noticed you didn't add docstrings for the new kwargs. Would you be able to add them in please?