Every time I reinstall torchani i get this error message about atoms being bytes instead of strings, this easily fixes this. #639
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Error:
File ~\anaconda3\lib\site-packages\torchani\data_init_.py:164 in reenterable_iterable_factory
d['species'] = numpy.array([idx[s] for s in d['species']], dtype='i8')
File ~\anaconda3\lib\site-packages\torchani\data_init_.py:164 in
d['species'] = numpy.array([idx[s] for s in d['species']], dtype='i8')
KeyError: b'C'
The proposed fix will allow the program to work wether it parses the atomic labels as bytes or strings by using .decode() within a try-catch