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

[Christopher R. <cro...@uo...>]

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
> Fri Aug 21 20:31:14 CEST 2009
>
>
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