Michael F. Herbst

Hmm once #483 is in we can probably make PyCall optional. That already is quite a large chunk. As for `PeriodicTable` that is also mostly for convenience, but I wonder...

But 9 seconds is really not great. We should definitely work on that.

No it does not help. I tried it yesterday. We have too many invalidations. We need to fix those first.

Maybe the way to go is actually to have a `state` datastructure collecting the results we have obtained from a DFT run in one datastructure.

So the only difference to the named tuple would be the constructor, do I get that right? In that case I would have a function to do that in a...

Actually now that I see a little the code of the new structure I see what you mean. It is really super annoying to pass basis and ρ around for...

Looks very nice, thank you very much @killah-t-cell! And I agree, we should have some docs on this. Some ideas from a quick look: - There are a few undefined...

Hi @killah-t-cell thanks for your efforts! Regarding adding the image to Documenter ... yes that's a bit tricky. Some examples for how we do this are in: - https://github.com/JuliaMolSim/DFTK.jl/blob/master/docs/src/guide/parallelization.md -...

I saw you're just using the assets ... that's of course also fine, probably even better. Maybe give it a more descriptive name (like include a prefix of the file...

@killah-t-cell Are you still working on this one? I'd be really glad to have this. Let me know if you need any help.