[cclib-users] Gaussian Log Parser AssertionError

[Yohann M. <yoh...@un...>]

Dear all,

first of all thank you for the development of cclib package that will be 
very useful for me !

However, I have a problem to parse a Gaussian log file (in attachment).
Indeed, the calculation seems to have converged ("Stationary point 
found") but
when I try to parse this log file, I receive an AssertionError from line 
915 of  gaussianparser.py
because the number of basis used (NBsUse) has changed (from 1181 to 
1182) between 2 steps.

Can we imagine a less restrictive condition like to keep the last NBsUse 
if the difference is not too large ?

thanks,
Yohann

-- 

Yohann Morille - [yoh...@un... Tel: +33 (0)2 4173 5346]
MOLTECH-Anjou  - [http://moltech-anjou.univ-angers.fr]

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