Nick Papior

> Hey! Can I update this PR to use categories so that it can be merged? It would help me with something that I need to do and I'd rather...

@tfrederiksen I hope it is ok if Pol takes a shot at this? Otherwise, chip in ;)

> > No problem! :) > > @tfrederiksen I need permission to push to the branch to be able to update the PR :) Create a new one :) Much...

> > Problem is that if you start changing the geometry state while holding a list of indices etc, stuff may change unexpectedly. > > Why do you need to...

Yes, these corner cases are abundant. My best idea is to force `parent` to *contain* the geometry in some on the fly class. There are simply too many places where...

yes, but that will only fix it for `State` cases... This is where class based stuff is really bad since it really forces stricter rules and limits the use-cases. In...

> > in any case it would be good to explicitly fail (to notify users of bad behaviour), no? > > Yes, but I would prefer it to be fixed...

You need the geometry to be able to figure out where the orbitals are, but if you have the geometry elsewhere, you can pass it as a direct argument?

Then just call it your-self :) ```python wavefunction(self.state, grid, geometry=geometry, k=k, spinor=spinor, spin=spin, eta=eta) ``` actually I would like to move away from some of these methods being part of...

I actually agree on all points... :) My main worry is that classes become so complex with too many routines. This is the feedback I get on say the geometry...