Too large energies printed in siesta made sisl crash

[pfebrer]

When SIESTA has to print an energy value that it is too large to be formatted, it prints **********************. This was making outSileSiesta.read_energy() fail in those cases, since it was trying to convert the string to a float. In my case the very large energy was the ion-electron energy, and although I only cared about the total energy it reads all of them and crashes because it can not read a particular one.

With this commit when the energy can not be parsed to float np.nan is asigned. We could check for asterisks in the string, but I think that would be a waste of time. Also, I didn't know whether to choose np.inf over np.nan. The problem is that the sign of the "infinite" value is unknown and it is not really infinite, so I think np.nan is better.

[codecov]

Codecov Report

Merging #482 (9bf7a5c) into main (0545e6e) will decrease coverage by 0.00%.
The diff coverage is 62.50%.

❗ Current head 9bf7a5c differs from pull request most recent head d24f877. Consider uploading reports for the commit d24f877 to get more accurate results

@@            Coverage Diff             @@
##             main     #482      +/-   ##
==========================================
- Coverage   86.91%   86.91%   -0.01%     
==========================================
  Files         346      346              
  Lines       44311    44317       +6     
==========================================
+ Hits        38513    38517       +4     
- Misses       5798     5800       +2     

Impacted Files	Coverage Δ
sisl/io/siesta/out.py	74.77% <62.50%> (-0.23%)	⬇️
sisl/geom/nanotube.py	95.83% <0.00%> (+1.04%)	⬆️

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[zerothi]

Great addition!

One thing, I would like a warning to be raised (so users are aware of possible output-problems). We already have the key, so it would be specific! Could you please add this in the catch clause?

[pfebrer]

Done! You can change the message to whatever you prefer 😅