Re: [cclib-devel] NWChem test files

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

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/basicORCA2.
>>> 6/dvb_gopt.inp?revision=937&view=markup ). Have I misunderstood
>>> something?
>>> 
>>> Regards,
>>> Xaver
>>> 
>>> 
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