do not load energies if equilibrium calculation in calc_spectrum

[erwanp]

Description

Fixes #297 ; directly from calc_spectrum
(was already fixed by #252 at the SpectrumFactory level by delaying the loading of rovibrational energies until a noneq calculation was triggered ; here we use the extra information we have with calc_spectrum (is it an eq or non eq calculation) to directly load rovibrational energies from the start.

[codecov-commenter]

Codecov Report

Merging #298 (c449630) into develop (32fea0d) will increase coverage by 0.00%.
The diff coverage is 50.00%.

@@           Coverage Diff            @@
##           develop     #298   +/-   ##
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  Coverage    75.22%   75.22%           
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  Files          119      119           
  Lines        14274    14273    -1     
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  Hits         10737    10737           
+ Misses        3537     3536    -1     

[anandxkumar]

Nice change! Ran it, works fine for the H20 case and CO2 equilibrium case using calc_spectrum!

Edit: I tried computing non_eq spectrum using calc_spectrum for CO2,:

opt = {
            "wavenum_min": 510,
            "wavenum_max": 600,
            "molecule": "CO2",
            "isotope": "1,2,3",
            "verbose": 3,
            "wstep": 0.01,
            "cutoff": 0,
            "broadening_max_width": 10,
            "databank": "/home/pipebomb/02_500-625_HITEMP2010.par",
            "Trot": 300,
            "Tvib":300,
            
        }

v =  calc_spectrum(**opt)

But got the error: Name: 3673, dtype: float64If using HITEMP2010 for CO2, some lines are unlabelled and therefore cannot be used at equilibrium. This is a known issue of the HITEMP database and will soon be fixed in the edition. In the meantime you can use: 'sf.df0.dropna(subset=['v1u'], inplace=True)' where 'sf' is SpectrumFactory object.

Worked for equilibrium cases. Can you share a working example for non_eq where we load the databank via path?

[erwanp]

Thanks for the careful review!

Noneq CO2: we cannot do more than what's written. The database is missing some lines, and Radis shouldn't try to fix it alone without the user knowing. So the suggestion in the error message is the best we can do