Fix data model

[ElliottKasoar]

Introduces various fixes, mostly relating to converting data to and from Atoms.calc.results:

• Updates ASE to 3.23+, due to changes in how various quantities are stored (e.g. previously, energy would also be stored in Atoms.info)
  • I think all changes are still valid for 3.22.1, but the tests would fail due to differences in how values are stored.

from_atoms:

• Ensures keys are not duplicated between info and results, which previously caused errors when pushing/uploading with store_calc.
• Removed adding results to info and array keys unnecessarily
  • This also fixes a bug where, for example arrays_keys.update(key) splits key into individual letters, rather than adding the entire key to the set

to_ase:

• Fixes setting keys (and when they are set) when dealing with calculated results, to avoid mislabelling/missing key errors.

[stenczelt]

Great job, I've added two more test cases when exploring your code and it seems you may have solved #80 as well here. See #118 as well for some new problems I've encountered, but that's unrelated to this problem apart from touched on by one of my tests - let's address that separately.