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

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What a coincidence, I am done with my thesis and defense and a postdoc and now just need to do bunch of research... Looking forward to your contribution, I will run jobs as needed and upload them, just let me know

Jonas

--- On Sat, 8/22/09, Noel O'Boyle <bao...@gm...> wrote:

> From: Noel O'Boyle <bao...@gm...>
> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support
> To: "Jonas Baltrusaitis" <jas...@ya...>
> Cc: "Adam Tenderholt" <a-t...@st...>, "cclib-dev List" <ccl...@li...>
> Date: Saturday, August 22, 2009, 11:23 AM
> Hello Jonas,
> 
> It seems that cclib is about to become the only open source
> project
> where all the developers have PhDs - how's that for a crack
> team?
> 
> Since everyone else is currently writing a thesis (back to
> work, guys
> - no more svn commits till you submit :-) ), it's probably
> best for me
> to pick up this thread.
> 
> Give me a day or two to figure out where we are at the
> moment, and we
> can take it from there.
> 
> - Noel
> 
> 2009/8/22 Jonas Baltrusaitis <jas...@ya...>:
> > 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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