Re: [cclib-devel] NWChem test files

[Xaver W. <xav...@we...>]

Hi,

glad to be of help.
The 5 standard cclib tests of NWChem 6.0 are in the attached file (hope 
you can handle 7zip). For every test there is an input (.nw) and an 
output (.out) file - I think the rest is self-explanatory.
As for the ORCA 2.8 test files, I hope to be able to prepare them in the 
next days and send them to you too.

Regards,
Xaver



Am 01.04.2011 22:45, schrieb Adam Tenderholt:
> 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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>