IR/UV/XAS spectra data missing

[caraortizmah]

I have noticed that there are no parsers for standard data obtained from excited-state calculations.
Relevant information concerning this topic are all the quantities from:

1. Set of excited states including transition energies, transition probabilities, molecular orbitals (MOs) involved in the coupling, type of MOs.
2. force oscillator strength (total, dx, dy, dz) for each state-coupling that depends (changes) on the type of dipole moment operator that is used.
3. The previous information changes (increases) if the spin-orbit coupling effect is included for high and low multiplicity.
   I would kindly like to ask to add these quantities, since those are standard in the excited-state calculation context.
   Thanks

[JosePizarro3]

Thanks @caraortizmah

We will develop then along these lines. Just some important references for later (mainly for you, me, and Esma):

• We can use the abstract SpectralProfile class to inherit and define specific spectrum properties (as it is happening for the XASSpectrum, for example).
• I like the ForceOscillatorStrength idea. We can discuss later on the design of the class in the nomad-simulations repo.
• SOC and magnetism is on the agenda, but still we are discussing internally how to handle this. You can check some issues open about it, but rather we are just meeting in our offices and talking about it:
  Handling magnetic_state #12
  Add post-HF methods #26
  Schema for magnetic symmetry groups #104