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

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Piece of cake, I can do that for both spartan and turbomole. Now how (where) do I upload them once I have them finished? Any instructions? Remember, you are dealing with somebody command line challenged...

--- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> wrote:

> From: Adam Tenderholt <a-t...@st...>
> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support
> To: "Jonas Baltrusaitis" <jas...@ya...>
> Cc: "cclib-dev List" <ccl...@li...>
> Date: Friday, August 21, 2009, 3:49 PM
> Oh, sorry for not being more clear.
> As an example, you can see all the files we have for
> Gaussian 03 at http://cclib.svn.sf.net/viewvc/cclib/trunk/data/Gaussian/basicGaussian03/.
> If you click on the number next to a file (eg. 640 for
> dvb_sp.gjf, which is the input file for a restricted single
> point calc), you'll actually see the current version of the
> file instead of the history.
> 
> I think the basic set of files includes restricted SPs,
> unrestricted SPs, geometry optimizations, frequency calcs
> for predicting infrared and raman data, and a time-dependent
> DFT calc for predicting absorption data.
> 
> Adam
> 
> On Aug 21, 2009, at 3:39 PM, Jonas Baltrusaitis wrote:
> 
> > No idea what needs to be done. When I look at dvb*
> files I get
> > .......
> >  r671 | atenderholt | 2007-07-09 23:24:16 +0100
> (Mon, 09 Jul 2007) | 2 lines
> > 
> >  Begin work on a new parser/branch for ORCA by
> adding single point and optimization files
> > ........
> >  r672 | atenderholt | 2007-07-10 00:33:36 +0100
> (Tue, 10 Jul 2007) | 2 lines
> > 
> > I don;t know how that's related to the program output
> file. I better make a whishlist of what needs to be parsed
> and hope that you can either do ti or teach me someday
> > 
> > Jonas
> > 
> > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...>
> wrote:
> > 
> >> From: Adam Tenderholt <a-t...@st...>
> >> Subject: Re: [cclib-devel] Spartan'08 and
> Turbomole support
> >> To: kar...@gm...
> >> Cc: ccl...@li...
> >> Date: Friday, August 21, 2009, 2:24 PM
> >> 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
> >>> Fri Aug 21 20:31:14 CEST 2009
> >>> 
> >>> 
> >>
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