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Single source of truth for POTCAR directory structure#4431

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shyuep merged 3 commits intomaterialsproject:masterfrom
esoteric-ephemera:pbe64
Jun 9, 2025
Merged

Single source of truth for POTCAR directory structure#4431
shyuep merged 3 commits intomaterialsproject:masterfrom
esoteric-ephemera:pbe64

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@esoteric-ephemera
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Modifies the pymatgen CLI to use the same POTCAR library directory structure as in pymatgen.io.vasp.inputs to close #4430. Possibly breaking from the CLI side (the directory structure will change)

Pinging @mkhorton since #4424 was probably motivated by similar concerns?

@shyuep shyuep merged commit 98bdb66 into materialsproject:master Jun 9, 2025
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@esoteric-ephemera esoteric-ephemera deleted the pbe64 branch June 11, 2025 15:51
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Thanks for notifying!

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

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