Add oxidation state prediction

[ltalirz]

@danieleongari can you suggest 1-2 interesting mofs to predict the oxidation state, to replace Fe-mof74 and Mg-mof74?

[codecov-io]

Codecov Report

Merging #65 (5b7754a) into develop (d29bc44) will increase coverage by 0.02%. The diff coverage is 81.81%.

@@             Coverage Diff             @@
##           develop      #65      +/-   ##
===========================================
+ Coverage    77.64%   77.66%   +0.02%     
===========================================
  Files           30       31       +1     
  Lines         2259     2270      +11     
===========================================
+ Hits          1754     1763       +9     
- Misses         505      507       +2     

Impacted Files	Coverage Δ
aiida_lsmo/calcfunctions/oxidation_state.py	81.81% <81.81%> (ø)

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[danieleongari]

These two are fine: I would ask @kjappelbaum someone with mixed oxidation states to use as an exotic case, which is useful later if we implement the MAGNETIZATION choice in the MultistageWorkChain

[kjappelbaum]

can add Cu(I,II)-HKUST-1 which is also in the manuscript and the app

[kjappelbaum]

KAJZIH_freeONLY.cif.txt

[kjappelbaum]

shall we also store the str(OXIMACHINE_RUNNER) somewhere (to have the oximachine and model version)?

[ltalirz]

shall we also store the str(OXIMACHINE_RUNNER) somewhere (to have the oximachine and model version)?

We probably need both this and the model name/version

[ltalirz]

ah, now I see, it contains it I guess ;-)

[ltalirz]

great!