[cclib-devel] Gaussian IR intensity parsing

[Clyde F. <cly...@gm...>]

Hi,

I have a Gaussian frequency calculation that for one normal mode records a
value of "******" for IR intensity (presumably Gaussian is failing to
compute this for some reason and so inserting a default null string) this
breaks the parser as it assumes the string is floating point compatible.

I've patched this on my version by checking whether or not this is the case
and if so recording a 'NaN'.

https://github.com/Clyde-fare/cclib/commit/6672bb680a9969893635c7d9dafcad9966a068bd

Attached is the log file that gives the problem. I'm happy for it to be in
the public domain.

Cheers

Clyde