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Re: [cclib-devel] Spartan'08 and Turbomole support
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From: Noel O'B. <bao...@gm...> - 2009-08-22 18:23:54
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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 >> >>> >> >>> >> >> >> ------------------------------------------------------------------------------ >> >>> Let Crystal Reports handle the reporting - >> Free >> >> Crystal Reports 2008 >> >>> 30-Day >> >>> trial. Simplify your report design, >> integration and > >> >> deployment - and >> >>> focus on >> >>> what you do best, core application coding. >> Discover >> >> what's new with >> >>> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> >>> >> _______________________________________________ >> >>> cclib-devel mailing list >> >>> ccl...@li... >> >>> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> >> >> >> >> ------------------------------------------------------------------------------ >> >> Let Crystal Reports handle the reporting - Free >> Crystal >> >> Reports 2008 30-Day >> >> trial. Simplify your report design, integration >> and >> >> deployment - and focus on >> >> what you do best, core application coding. >> Discover what's >> >> new with >> >> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> >> _______________________________________________ >> >> cclib-devel mailing list >> >> ccl...@li... >> >> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> > >> > >> > >> >> > > > > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day > trial. Simplify your report design, integration and deployment - and focus on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > |
