Re: [cclib-devel] Gamess-US test files

[Adam T. <ate...@gm...>]

Hi Xaver,

Thanks for those contributions. I've added them to SVN trunk/data/GAMESS in a basicGAMESS2010 subdirectory. 

Adam

On Apr 7, 2011, at 5:09 AM, Xaver W. wrote:

> Hi Adam,
> 
> attached find new GAMESS test files. GAMESS does not use a version number but a 
> date, so I called it "gamess2010-10-01" indicating version "01. Oct 2010" 
> (which is the current version).
> Mind that the frequency and tddft calcs seem to break the parser, I hope this 
> is not a mistake of mine but on the parser side.
> Of course I submit all testfiles I send you to the public domain.
> 
> Regards,
> Xaver
> 
> 
> 
> 
> Am Freitag 01 April 2011, 22:45:21 schrieben Sie:
>> Hi Xaver,
>> 
>> You can either email me the files directly or put them in a zip file on
>> some website and send me the link. And cclib tries to support as many
>> versions of a package, so if you have ORCA 2.8 files, we'll add those
>> alongside our ORCA 2.6 files.
>> 
>> Thanks,
>> 
>> Adam
>> 
>> On Apr 1, 2011, at 2:16 AM, Xaver W. wrote:
>>> Hi Adam,
>>> 
>>> well I'm using ORCA 2.8 here where sto-3g seems implemented. As we're on
>>> that, what is the cclib policy about different "backend" versions? It
>>> wouldn't be too much work to prepare 2.8 test files as well, if that
>>> helps.
>>> 
>>> Whats especially nice about NWChem is that it is open-source (in contrast
>>> to nearly anything else except MPQC)... And no, I don't expect a
>>> full-blown parser within days ;-) , I just thought you might like to
>>> have them in your sleeve for the future.
>>> Where should I send the test files? To you, the cclib list, some
>>> sourceforge tracker...?
>>> 
>>> Regards,
>>> Xaver
>>> 
>>> Am Donnerstag 31 März 2011, 19:59:36 schrieb Adam Tenderholt:
>>>> Hi Xaver,
>>>> 
>>>> Thanks for contacting us about the ORCA bug. I'm the one who started
>>>> that parser (I think), and if I remember correctly, and based on the
>>>> 2.6.x manual, STO-3G isn't defined; 3-21G is the next improvement.
>>>> 
>>>> As far as the NWChem files, I would be interested in the test files.
>>>> It's not a package I'm using at the moment, but I've thought about
>>>> trying it out for the constrained (?) DFT methodology. I can't
>>>> guarantee that there will be a rigorous parser in the near future, but
>>>> I could probably hack together basic support once I can find a few
>>>> hours to focus on that.
>>>> 
>>>> Thanks again,
>>>> 
>>>> Adam
>>>> 
>>>> On Mar 28, 2011, at 7:46 AM, Xaver W. wrote:
>>>>> Hi,
>>>>> 
>>>>> I'm currently testing the open-source quantum chemistry application
>>>>> NWChem (http://www.nwchem-sw.org). As I'm trying stuff anyway, I could
>>>>> prepare cclib regression test files with it in case you want to
>>>>> eventually support NWChem. Are you interested?
>>>>> 
>>>>> Oh, and one more thing: In your wiki I read that test files should be
>>>>> "b3lyp/sto-3g". It seems however that the current ORCA test files were
>>>>> made with 3-21G (see e.g.
>>>>> http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ORCA/basicORCA
>>>>> 2. 6/dvb_gopt.inp?revision=937&view=markup ). Have I misunderstood
>>>>> something?
>>>>> 
>>>>> Regards,
>>>>> Xaver
>>>>> 
>>>>> 
>>>>> -----------------------------------------------------------------------
>>>>> -- ----- Enable your software for Intel(R) Active Management Technology
>>>>> to meet the growing manageability and security demands of your
>>>>> customers. Businesses are taking advantage of Intel(R) vPro (TM)
>>>>> technology - will your software be a part of the solution? Download
>>>>> the Intel(R) Manageability Checker today!
>>>>> http://p.sf.net/sfu/intel-dev2devmar
>>>>> _______________________________________________
>>>>> cclib-devel mailing list
>>>>> ccl...@li...
>>>>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
> 
> <dvb_cclib-tests_gamess2010-10-01.7z>