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

[Adam T. <a-t...@st...>]

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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