Michael F. Herbst

Also: Can you give a bit of context what you actually want to do with this sort of workflow?

> partially transform ERIs i.e. (pq|rs) -> (pi|jk), Yes indeed that is related to density-fitting, which is supported in libtensor, but we have not yet made effort to get that...

Thanks for the info. I did not have in mind to do this right now. It was more of a mental note that this should not be too hard to...

I'm working on that and have an estimate for the lower memory bound of restricted ADC calculations. The idea is to use this lower bound to check the user does...

Great to see you consider an AtomsBase integration. Let me know if I can be of help. We should also consider getting Electron.jl integrated into [AtomsIO.jl](https://github.com/mfherbst/AtomsIO.jl), especially for replacing some...

> Just to be clear, when you're referring to AtomsIO.jl integration, do you mean that you want to pull methods from this package to read and write data? 100% I'd...

> My first instinct is to add AtomsBase as an optional dependency and define Base.convert() methods to convert Electrum geometry information to AtomsBase objects, as that would not require any...

Great to see you are using DFTK for the showcase and good idea with the dashboard. Yeah I agree that Pluto and DFT don't go that well together. But here...

For threading that's just the way it is: For small problems threading includes an overhead. Sometimes less threads is faster than more. Regarding your MPI issue, that looks like a...

Ok, let's see if this helps to avoid the deadlock for @simonganne01. I any case this should be documented better.