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# 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.
The text was updated successfully, but these errors were encountered:
Pymatgen version
2025.2.18
Current behavior
As @mkhorton has aptly noted:
pymatgen/src/pymatgen/io/vasp/outputs.py
Lines 3944 to 3947 in b5d03d7
pymatgen/src/pymatgen/io/vasp/outputs.py
Lines 3973 to 3976 in b5d03d7
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.
The text was updated successfully, but these errors were encountered: