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@jacksund I'm fine with this, but I think we should change the population-analysis table so that it doesn't inherit from the static-energy table. I think in most use cases the users looking for BadELF will have already run the DFT calculation. Thoughts?
yep we can do this. we can have it inherit from Structure instead of StaticEnergy -- or even have PopulationAnalysis as its own basic mix-in class. I'm sure there are population analyses out there that don't involve a static energy calc (maybe like ML predictions).
The counter argument is that the static energy fields are optional and only there if you need them. So at worst there are just empty columns if the user already ran their dft calculation. Still, we'll likely simplify the table like you suggested
similar to how
bader
is apopulation-analysis
type, I thinkbadelf
workflows should be tooThe text was updated successfully, but these errors were encountered: