Nick Papior

> Yes, I already assumed that the double loop here would be replaced by overlapping orbitals. It was just to draw a quick sketch. Ok. Note the `state[:, i]` should...

Yes, sometimes it may be better to assign multiple values at the same time, so collect data for one row at a time, that should be faster. Otherwise, try and...

Fromsp should be able to do that. But beware that rij is the atomic sparse matrix, not the orbital as far as I recall.

Hm, I can see it doesn't work with my sparse matrix, it should I think... So I need to add that functionality.

Good idea, however, if these databases provide their own interface API in Python, I think we should not put it in here.

> Yes, I had also thought this. However standardized methods like `read_geometry` to get a `Geometry` directly still seemed like a good idea thinking > > You don't think so?...

Is there any particular database you had in mind?

https://pubchem.ncbi.nlm.nih.gov/compound/241 Seems like a good starting point! Perhaps we should think about async io in this case? Or storing files in the sisl_temp folder for faster subsequent access?

I definitely think we should have a place to put downloaded database files, I hardly think apis would do this by its own.. Could be wrong though. Probably not in...

> Hmm ok, but how would you do it? Would you first convert to sisl objects and then store? Or implement a storage (if there is none implemented) for each...