Open rkingsbury opened 3 months ago
I would add a NotImplemented for Specie unitl someone wants to take a crack at implementing this for Species. It is non-trivial since there are some special rules for removing electrons, especially things related to d10 configs.
Thanks for the quick action @shyuep . I'll see about following up on this. It appears all the electronic structure info is encoded in the .json file, so this is just a matter of re-ordering some of the strings in that file to follow the proper energy ordering.
(The ordering issue in #3850 , that is)
Python version
Python 3.10.6
Pymatgen version
2024.5.1
Operating system version
Ubuntu (Windows WSL2)
Current behavior
Species.full_electronic_structure
andelectronic_structure
do not properly account for the number of electrons when an oxidation state other than zero is assigned, for example, Fe(0) and Fe(+3) should not have the same electronic configuration:Expected Behavior
Assigning a nonzero oxidation state to a
Species
should modify its electronic configuration, e.g.The same goes for
valence
:Minimal example
No response
Relevant files to reproduce this bug
No response