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

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

Hi Noel,
Yes Noel, this log file is in the public domain.
Yohann

On 06/12/2013 10:35, Noel O'Boyle wrote:
> Hi Yohann,
>
> Are you happy this place this log file in the public domain? I'm
> afraid that we only fix bugs for public domain log files. If you are
> not happy, could you create another log file that exhibits the
> problem?
>
> Regards,
>     Noel
>
>
> On 6 December 2013 01:38, Adam Tenderholt <ate...@gm...> wrote:
>> 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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-- 

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