Re: [cclib-devel] [POSSIBLE VIRUS:###] PBC in Gaussian09

[Adam T. <ate...@gm...>]

 Hi Nuno (and others),

I'm the (busy? bad?) maintainer of QMForge. Unfortunately, I haven't
figured out an easy way to upgrade its cclib libraries without
completely rebuilding the binary Windows distribution. Which is
complicated because last time I was working on QMForge (yes, years
ago), I was porting to a newer version of Qt (or PyQt) which had
changed enough that it actually broke parts of QMForge.

If you are feeling adventurous, you can download and install the most
recent versions of PyQt, PyOpenGL, openbabel, cclib, and the source
distribution of QMForge. I can try to troubleshoot any of your
problems via email. I'll also try to move working on cclib/QMForge to
the top of my list of things to do, but it definitely won't be ready
for at least a couple of weeks.

Sorry for the trouble,

Adam

On Fri, Mar 26, 2010 at 8:19 AM, Nuno A. G. Bandeira
<nun...@is...> wrote:
> Dear developers,
>
> CClib does not correctly parse the information from G09 PBC calculations.
> The error message goes :
>
>>>> analysis.calculate()
> [MPA Gaussian log file /cygdrive/c/neoprene.out ERROR] Missing mocoeffs
> False
>>>>
>
> So attached is the same tutorial file they have in the manual.
>
> Also can I ask how can I update the cclib libraries in QMForge in Windows ?
> The program is immensely outdated but it would suit me for my purposes
> rather than using cumbersome command lines.
>
> I've tried to simply replace the cclib contents in the library.zip file but
> no luck so far it seems.
>
>
> --
> Nuno A. G. Bandeira, AMRSC
> Laboratoire de Chimie LR6
> Ecole Normale Superieure de Lyon
> 46, Allee d'Italie
> 69364 Lyon Cedex 07 - France
> http://cqb.fc.ul.pt/intheochem/nuno/
> --
>
>
>
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