units of section_atomic_multipoles.atomic_multipole_values

[ondracka]

I'm trying to save mulliken charges into this section in the lobster parser. This should be the correct place for it (atomic_multipole_kind has allowed value 'mulliken'), but I can't set proper charge units for atomic_multipole_values as it is unitless currently.

[JosePizarro3]

I'd say the solution that we typically do is to define units separately to the value of something, in case the units are a bit code- or case-dependent.

But in any case, I think this issue gets a bit outdated with the new schema. I'd say it is very easy to define a property under AtomsState for the charge / spin multipoles. We didn't do it yet thought.