Re: [cclib-devel] atomnos in Gaussian 09

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

Hi Marius,

I'll look into this.

Regarding the second question,

... from cclib.parser.utils import PeriodicTable as pt
... help(pt)
Help on class PeriodicTable in module cclib.parser.utils:

class PeriodicTable(__builtin__.object)
 |  Allows conversion between element name and atomic no.
 |
 |  >>> t = PeriodicTable()
 |  >>> t.element[6]
 |  'C'
 |  >>> t.number['C']
 |  6
 |  >>> t.element[44]
 |  'Ru'
 |  >>> t.number['Au']
 |  79

- 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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