J. George
J. George
Much better in my opinion.
I personally prefer 3 and 2. Nice contrast between Job and flow. After another round of thinking, I think I like 2 more or one without any offset.
I don't think we have decided on an atomate2 logo. I think there are some issues when it comes to how this logo was generated ;)....
> @mkhorton I agree that with the increase in generative models we almost certainly need better handling of corrections and you presented a pretty compelling case for excluding anion oxidation...
> Adding that there may be better ways of doing oxidation state assignment too, to minimize this risk. > > Notably, three examples: > > 1. The improvement offered by...
> > Adding that there may be better ways of doing oxidation state assignment too, to minimize this risk. > > An approach that I like, but have not seen...
I think we would certainly need a structure-based approach.
@fxcoudert thanks for reporting. I assume a pull-request to fix this issue would be very welcome.
> I confirm that removing the magnetic moments with `structure.remove_site_property("magmom")` does fix the issue. > > Regarding a PR, my own understanding of what the code tries to do for...
@mkhorton , maybe you now more about this.