Re: [cclib-devel] Problem with parsing Jaguar run.

[Karol L. <kar...@gm...>]

Could you provide the input file that causes this problem in an attachment
or online somewhere? Also, which version of cclib are you using?

Cheers,
Karol

On Thu, Apr 3, 2008 at 5:57 PM, Noel O'Boyle <bao...@gm...> wrote:

> Unfortunately, I'm about to go to the ACS for the next week, but
> perhaps my co-developers can help you in the meanwhile...
>
> Noel
>
> On 03/04/2008, Jean-Didier Maréchal <jea...@ua...> wrote:
> > Dear Noel,
> >
> >  I have a problem that seems to be related with the geometry parsing of
> a
> >  jaguar run. Could you tell me what I do wrong?
> >
> >  I run:
> >
> >  >>> import cclib
> >  >>> myfile=cclib.parser.ccopen('ptnh3_2h2o_2plus.out')
> >  >>> myfile.parse()
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute charge: 2
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute mult: 1
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute nbasis: 104
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute atomcoords[]
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute atomnos[]
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute natom: 12
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute nmo: 104
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute homos[]
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute scfvalues[]
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute scftargets[]
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute scfenergies[]
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute moenergies[]
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute geovalues[]
> >  [Jaguar ptnh3_2h2o_2plus.out INFO] Creating attribute geotargets[]
> >  Traceback (most recent call last):
> >   File "<stdin>", line 1, in <module>
> >   File "/usr/lib/python2.5/site-packages/cclib/parser/logfileparser.py",
> >  line 142, in parse
> >     self.extract(inputfile, line)
> >   File "/usr/lib/python2.5/site-packages/cclib/parser/jaguarparser.py",
> >  line 155, in extract
> >     if line[41] == "(":
> >  IndexError: string index out of range
> >
> >
> >  All the best
> >  JD
> >
> >  --
> >  Dr. Jean-Didier Maréchal
> >  Assistant Professor
> >  Computational Medicinal Bioorganic and Bioinorganic Chemistry @Transmet
> >  Unitat de Química Física
> >  Departament de Química
> >  Universitat Autònoma de Barcelona
> >  08193 Bellaterra, Spain
> >  Tel: +34.(0)1935814936
> >  Fax: +34.(0)1935812920
> >  e-mail:jea...@ua... <e-mail%3Aj...@ua...>
> >
> >
>
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