Re: [cclib-devel] PyVib2 for Windows

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

On 05/03/07, Maxim Fedorovsky <Max...@un...> wrote:
> Noel O'Boyle schrieb:
> > Works for me. Looks great, although I'm not sure what it's doing - I'd
> > better read the manual. :-)
> >
> > We're starting to plan what we want to include in cclib 0.8. Can you
> > describe exactly what information you currently extract from the log
> > files? (Please 'cc' everything to cclib-dev list)
> >
> > P.S. I'm away soon until the 17th March, so don't worry if you don't
> > hear from me.
> >
> > Regards,
> >   Noel
>     Hello !
>
> To see what exactly is extracted refer to the docstrings of the
> pyviblib.io.parsers module,
> http://pyvib2.sourceforge.net/doc/pydoc/pyviblib.io.parsers.html.
You refer to "Cartesian excursions". I wonder if this is the same as
what I call "cartesian displacement vectors".

> PyVib2
> uses properties (and so, new-style classes) rather than class attributes
> to store the information.

> The pyviblib.io.writers module might be also of interest for you.
They are interesting, but it's not currently a goal of cclib to write
output files, until a standard XML output file for comp chem has been
developed (which I understand is currently in development by a number
of interested parties).

Anyway, my question is, if we extract the information that PyVib2
likes, would PyVib2 use cclib?

Regards,
   Noel