Re: [cclib-devel] atomnos in Gaussian 09

[Marius R. <mar...@gm...>]

Thank you.

On Wed, Jun 23, 2010 at 11:03 PM, Noel O'Boyle <bao...@gm...> wrote:

> Hi Marius,
>
> I fixed this in r910. The fix was simply to replace "natom" with "atomnos".
>
> - Noel
>
> On 23 June 2010 09:48, Marius Retegan <mar...@gm...> wrote:
> > Hello
> > I think there is a problem in the gaussian parser since I'm unable to get
> > the atomnos from a Gaussian 09 file.
> > Even though the atomnos are parsed from the log file, they are not
> assigned
> > to the self.atomnos due to the condition at line 187 in gaussianparser.py
> > (if not hasattr(self, "natom")).
> > Attached you will find a Gaussian 09 log file for the water molecule.
> > On a side note. would it be possible to use an internally stored
> dictionary
> > to change these atomic numbers into element symbols?
> > Thank you
> > Marius
> >
> >
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