ntBre/spectro

Cannot determine mode alignment for a benzene structure in semp

ntBre opened this issue · 0 comments

ntBre commented

Panic occurs here:

https://github.com/ntBre/spectro/blob/60c29ff6fcc8c64c22f281ce3ae50d543baaf352/spectro/src/lib.rs#L589C38-L589C38

Is there anything we can do besides panic here? Presumably the root cause of the error is much earlier, probably in process_geom.