VASP RunType is missing PBE_64/LDA_64

[janosh]

emmet/emmet-core/emmet/core/vasp/calc_types/enums.py

Lines 9 to 20 in a917fc1

	class RunType(ValueEnum):
	"""VASP calculation run types."""
	AM05 = "AM05"
	GGA = "GGA"
	PBE = "PBE"
	PBESol = "PBESol"
	RevPBE_PADE = "RevPBE+PADE"
	optB86b = "optB86b"
	optB88 = "optB88"
	optPBE = "optPBE"
	revPBE = "revPBE"

tagging @esoteric-ephemera @tsmathis

[janosh]

nvm, just realized PBE_54 also doesn't exist. maybe it makes more sense to add a PotcarVersion enum to pymatgen then? specifically src/pymatgen/io/vasp/inputs.py. e.g.

@unique
class PotcarVersion(Enum):
    """Enum type for POTCAR versions."""

    PBE_52 = "PBE_52"
    PBE_52_W_HASH = "PBE_52_W_HASH"
    PBE_54 = "PBE_54"
    PBE_54_W_HASH = "PBE_54_W_HASH"
    PBE_64 = "PBE_64"
    LDA_52 = "LDA_52"
    LDA_52_W_HASH = "LDA_52_W_HASH"
    LDA_54 = "LDA_54"
    LDA_54_W_HASH = "LDA_54_W_HASH"
    LDA_64 = "LDA_64"
    PW91 = "PW91"
    LDA_US = "LDA_US"
    PW91_US = "PW91_US"
    Perdew_Zunger81 = "Perdew_Zunger81"

could someone migrate this issue over to pymatgen unless there are other suggestions?

[esoteric-ephemera]

@janosh you may be misunderstanding the RunType enum: it's the functional used, not the pseudopotential type. That being said, it would be better for pymatgen to differentiate between the POTCAR versions used in the Potcar object, see related pymatgen issue here

Would be happy to do this on the pymatgen side

[janosh]

That being said, it would be better for pymatgen to differentiate between the POTCAR versions used in the Potcar object

yeah exactly, i think having such an Enum would allow bringing clarity to the variety and subtle differences between POTCAR versions.

Would be happy to do this on the pymatgen side

that would be much appreciated! 👍