Re: [cclib-devel] Spartan'08 and Turbomole support

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

Seems like everyone's writing theses these days :)

Some time ago I added the capacity to parse multiple files to cclib, so 
that should not be a problem for turbomole. Chris - could you verify 
that the basic tests you contributed are OK?

- Karol

On Friday 21 August 2009 23:35:13 Christopher Rowley wrote:
> I had contributed a rudimentary Turbomole parser a couple of years
> ago. I use it on occasion and it works reasonably for geometries,
> energies, and gradients. I never ran a complete set of tests, so I'm
> not sure if it's working properly yet, especially in terms of MO
> coefficients, but it's there if someone wanted to try it out. After
> my thesis is submitted, I might have a little more time to finalize
> and complete the parser.
>
> Chris
>
> -----Original Message-----
> From: Adam Tenderholt [mailto:a-t...@st...]
> Sent: Friday, August 21, 2009 5:24 PM
> To: kar...@gm...
> Cc: ccl...@li...
> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support
>
> Jonas,
>
> I could also try to find a bit of time over the next few weeks, but
> I can't promise anything. We will need some standard output files.
> Look at the dvb* output files in the subdirectories at
> http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/
>   to get a sense of our standard test files. Also, what information
> are you interested in?
>
> I also noticed that there is a branch for Turbomole already in our
> cclib project. I don't know how complete it is (or if it even
> works!), but it might be worth checking out. Noel, if it's complete,
> can it be dropped in a GaussSum installation to get Turbomole
> support?
>
> Adam
>
> On Aug 21, 2009, at 11:36 AM, Karol M. Langner wrote:
> > On Friday 21 August 2009 18:41:23 Jonas Baltrusaitis wrote:
> >> Dear all,
> >>
> >> I've recently stumbled upon gaussum and cclib and am delighted
> >> that I finally found somethingg that does what I want... (for
> >> free...)
> >>
> >> I would humbly ask implement Spartan'08 and Turbomole support
> >> into this package. I am more than happy to contribute output
> >> files
> >>
> >> Jonas
> >
> > Jonas,
> >
> > I would be happy to work on Turbomole support (actually I recall
> > there were plans to add it). However, adding support for a program
> > is usually a bit of work and time, and I myself can't spare that
> > much time for the next few weeks. I'm not sure about the others.
> >
> > The best thing to do would be to add a feature request on
> > Sourceforge, which would maximize the chances we will get around
> > to this in the near future.
> >
> > Cheers,
> > Karol

-- 
written by Karol Langner
Sat Aug 22 00:16:07 CEST 2009