Re: [cclib-devel] [cclib-users] g03 oniom

[Karol M. L. <kar...@gm...>]

On Friday 12 June 2009 08:36:43 Manuel Melle Franco wrote:
> On Fri, Jun 12, 2009 at 12:09 AM, Karol Langner 
<kar...@gm...>wrote:
> > Hi Manuel,
> >
> >  As far as I know, ONIOM is not implemented in an other quantum chem
> > program
> > that we support at the moment. That being said, parsing ONIOM-specific
> > stuff
> > from only Gaussian would not be very useful in general, as we aim for
> > extracted the same data from many programs. Correct me if I'm wrong,
> > Noel.
> >
> >  However, if ONIOM output is not parsed by cclib, then that is a bug and
> > we should be able to fix it.
>
> Dear Karol and Noel,
>
> As far as I know only gaussian and nwchem have it.
> I am quite new to it and currently doing the parsing myself (fgrep mostly)
> but it works only in the cases I use,
> and it is a bit of a pain in the ass to parse.
>
> I agree with Karol, I think it might not be easy to write a general parser
> for oniom so that it would not be worth the effort to add it to cclib, at
> list at this point, maybe when more program have it, if that ever happens.
>
> best regards
>
> Manuel

Manuel,

 I fixed the gaussian parser so that it does not fail now when parsing ONIOM 
calcs. Attached are two Gausian03 test files that I used for testing. Since 
it is not a new feature, I'm not adding them as tests or regressions.

 Please be aware that this does not mean that cclib now parses ONIOM output -- 
it does not! It merely does not crash now. Perhaps some of the parsed data 
can be of use, anyway.

 If you have output that still crashes the parser (using today's revision), 
please send it to us so we can make the parser more failure-proof.

Cheers,
Karol 

-- 
written by Karol Langner
Mon Jul 20 17:23:26 CEST 2009