cclib-devel

[cclib-devel] Spartan'08 and Turbomole support

[Jonas B. <jas...@ya...>]

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


      

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

[Karol M. L. <kar...@gm...>]

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

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

[Jonas B. <jas...@ya...>]

done

--- On Fri, 8/21/09, Karol M. Langner <kar...@gm...> wrote:

> From: Karol M. Langner <kar...@gm...>
> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support
> To: ccl...@li...
> Cc: "Jonas Baltrusaitis" <jas...@ya...>
> Date: Friday, August 21, 2009, 11:36 AM
> 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
> 


      

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

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

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

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

[Jonas B. <jas...@ya...>]

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
> 


      

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
>>>
>>>
>> ------------------------------------------------------------------------------
>>> 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
>>
>
>
>

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

[Jonas B. <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
> >> 
> > 
> > 
> > 
> 
> 


      

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

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

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

[Jonas B. <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
> >> >>>
> >> >>>
> >> >>
> >>
> ------------------------------------------------------------------------------
> >> >>> 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
> >> >>
> >> >>
> >> >>
> >>
> ------------------------------------------------------------------------------
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> >> >> 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
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> >
> 


      

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

[Karol M. L. <kar...@gm...>]

Seems like everyone's writing theses these days :)

Some time ago I added the capacity to parse multiple files to cclib, so 
that should not be a problem for turbomole. Chris - could you verify 
that the basic tests you contributed are OK?

- Karol

On Friday 21 August 2009 23:35:13 Christopher Rowley wrote:
> 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
Sat Aug 22 00:16:07 CEST 2009