Re: [cclib-devel] [cclib-users] Gaussian Log Parser AssertionError

[Adam T. <ate...@gm...>]

Hi Yohann,

Thanks for bringing this to our attention. I'm cc'ing the developer list
since that is the more appropriate place for this discussion.

Is there a reason the number of basis used changes? It looks like it uses
an extra basis function (out of 1192), perhaps because of symmetry breaking?

It seems to me like NBasis should be constant, and we should just issue a
warning if NBsUse changes. Thoughts?

Adam



On Wed, Dec 4, 2013 at 2:18 AM, Yohann Morille <
yoh...@un...> wrote:

> 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]
>
> MOLTECH-Anjou/CNRS - UFR Sciences Bat.K - 2 Bd Lavoisier - 49045 ANGERS
>
>
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