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Inconsistent POTCAR naming for PBE_64 between pmg_config.py and inputs.py #4430

@scottedmuller

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@scottedmuller

I've noticed a conflict between the POTCAR naming conventions used in pmg_config.py and inputs.py.

In pmg_config.py, the following mapping is defined:

"potpaw_PBE.64": "POT_GGA_PAW_PBE_64"

However, in vasp.inputs.py, the functional_dir maps:

"PBE_64": "POT_PAW_PBE_64"

This means that there's no consistent way to access "PBE_64" POTCARs using both pmg and pymatgen.io.vasp.inputs. Either:

  • "PBE_64" should resolve to "POT_GGA_PAW_PBE_64" (to match the rest of the naming in pmg_config.py), or
  • "potpaw_PBE.64" in pmg_config.py should map to "POT_PAW_PBE_64".

I wanted to flag this inconsistency in case it causes issues for other users or workflows relying on PBE_64. I’m not sure which mapping is intended to be canonical, but resolving the discrepancy might help avoid confusion or errors.

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