Re: [cclib-devel] atomnos in Gaussian 09

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

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
>
> ------------------------------------------------------------------------------
> ThinkGeek and WIRED's GeekDad team up for the Ultimate
> GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the
> lucky parental unit.  See the prize list and enter to win:
> http://p.sf.net/sfu/thinkgeek-promo
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
>