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

[Noel O'B. <bao...@gm...>]

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...
>
>