pymatgen icon indicating copy to clipboard operation
pymatgen copied to clipboard

When reading in a POTCAR file with pymatgen.io.vasp.inputs.Potcar, the object can't distinguish between PBE_54 and PBE.

Open nhew1994 opened this issue 6 months ago • 6 comments

Python version

3.12.4

Pymatgen version

2024.6.10

Operating system version

Ubuntu-22.04

Current behavior

I have a POTCAR file written with PBE_54. When I read it into a Potcar object, potcar.functional will equal PBE instead of PBE_54.

Expected Behavior

I would expect it to be PBE_54 to reflect the actual POTCAR file being read.

Minimal example

from pymatgen.io.vasp.inputs import Potcar
path = "path_to_POTCAR_file"
potcar = Potcar.from_file(path)
print(potcar.functional)

Relevant files to reproduce this bug

Try any PBE_54 POTCAR file.

nhew1994 avatar Jul 26 '24 15:07 nhew1994