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ELFCAR data field names do not make sense #4307

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Andrew-S-Rosen opened this issue Feb 28, 2025 · 1 comment
Open

ELFCAR data field names do not make sense #4307

Andrew-S-Rosen opened this issue Feb 28, 2025 · 1 comment
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@Andrew-S-Rosen
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Andrew-S-Rosen commented Feb 28, 2025

Pymatgen version

2025.2.18

Current behavior

As @mkhorton has aptly noted:

class Elfcar(VolumetricData):
"""Read an ELFCAR file which contains the Electron Localization Function (ELF).
For ELF, "total" key refers to Spin.up, and "diff" refers to Spin.down.

# TODO: (mkhorton) modify VolumetricData so that the correct keys can be used.
# for ELF, instead of "total" and "diff" keys we have
# "Spin.up" and "Spin.down" keys
# I believe this is correct, but there's not much documentation.

This is pretty self-explanatory. The keys "total" and "diff" are not intuitive or appropriate names for spin up or spin down, especially when we have dedicated keys for those used throughout Pymatgen.

I am not making the change (yet) because I am not 100% certain that the current description is accurate. I assume it is based on the docstring, but I'd like to actually confirm this.

@Andrew-S-Rosen Andrew-S-Rosen added bug ux User experience and removed bug labels Feb 28, 2025
@Andrew-S-Rosen
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I have confirmed that @mkhorton is correct in that the total and diff are spin up and spin down, respectively, unlike the CHGCAR.

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