Re: [cclib-devel] CCL:G: ANN: cclib 0.7 released

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

Cher Jerome,

On 22/03/07, Jerome Kieffer <jer...@te...> wrote:
>
> Interresting ...
> but it crashes on a Jaguar 6.5 out-file :(
Schrodinger has just given cclib a year's licence for Jaguar 6.5.
However, we haven't had any access to Jaguar for the last six months
so, as you found, the parser is not quite 100% bug-free. :-)

Could you describe the error message that occurs, and  send me a .zip
file of the input and output file that caused the problem? Please note
that by sending me these files, you agree to place these files in the
public domain (i.e. freely accessible to anyone). If you are not happy
with this, please send me some other test file that exhibits the same
problem, and which you *are* happy to place in the public domain.

> I wrote a wrapper to read =ABCAChe=BB CSF files, but it is neither
> complete, nor =ABpublishable=BB as my code is rather ugly. Nevertheless
> you could be interested in incorporating it in a futur release of CClib.
We are always interested in expanding cclib. However, since none of
the core developers have access to CAChe, you would have to get
involved to maintain that code (I assume the code is written in
Python?). If you are interested, we would be happy to help you get
involved and 'show you the ropes'.

...the only problem is, after some googling I cannot find out whether
CAChe is still available. It seems like CAChe Scientific by bought by
Oxford Molecular which was bought by Accelrys...but I don't know what
has happened to the CAChe software. Here is the Accelrys page:
   http://www.accelrys.com/solutions/compchem/

Anyway, send me the bug report and we'll sort that out...

Regards,
   Noel

> Regards.
> --
> J=E9r=F4me KIEFFER  : http://www.terre-adelie.org
>