Michael F. Herbst

Hi @killah-t-cell Would you mind if I take over polishing and merging this PR? I would love to have this ready in the docs for our summer school end of...

Superseeded by #701.

I use some nice plugins for python and C++ to format my source code on each write. If you get use to it it's just great. You type your code...

If that would work, that would be amazing :smile:.

Not sure I get this, but if occ is a matrix it's basically the KS orbital representation of the density matrix, right? That's surely not so great, but not too...

Finite-temperature AD is solved now. What's left is integrating that into Newton. Am I right @gkemlin ?

Main difficulty in my opinion is GPU compatibility

Not sure if DftkParameters should even exist or if it is wise to put all of this into a submodule. But let's lock first the names for the parameters first...

Maybe also makes sense to make use of as much of https://github.com/JuliaMolSim/DFTK.jl/blob/master/src/external/interatomicpotentials.jl or to exploit similarities in the implementation.

Nice idea, but unfortunately that's not sufficient because where you manage Aiida workflows and where they run could be different machines (e.g. laptop versus cluster).