[cclib-devel] Getting Turbomole onto trunk

[Noel O'B. <bao...@gm...>]

Hello Jonas,

The files we need are sort of listed at
http://cclib.sourceforge.net/wiki/index.php/Tests#Test_data under
point 1.

Take a look at http://cclib.svn.sf.net/viewvc/cclib/branches/turbomoleparser/data/Turbomole/basicTurbomole/
to see what we already have.

I think you are interested in electronic transitions so could you
carry out a TD-DFT calc at the same level of theory, basis set and
symmetry as the calculations Chris has already carried out. I don't
think there's any example of an unrestricted calculation, so we would
also need an unrestricted version of the existing dvb_sp.

And I think that would be enough to get turbomole onto the trunk.

- Noel

2009/8/22 Jonas Baltrusaitis <jas...@ya...>:
> 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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