Re: [cclib-devel] NWChem test files

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

Hi Xaver,

Thanks for the files. I've added them to an appropriate subdirectory in SVN trunk. My versions of ccget and ccopen (turbomole branch) don't open them, although calling the ORCA parser directly works for the few files I tested.

Adam

On Apr 4, 2011, at 8:32 AM, Xaver W. wrote:

> Hi,
> 
> attached find the testfiles for ORCA 2.8. I used slightly different parameters 
> than the ones in the 2.6 testfiles wherever I found it appropriate (esp. 
> "UseSym" keyword) Also, I just used an unoptimized GaussView input structure 
> and the sto-3g basis. None seems to break the 1.0.1 parser.
> I didn't send a copy of this email to the cclib mailing list because it has a 
> 80 (?) kilobytes limit - tell me if I should send it there still, with or 
> without attachments.
> 
> 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
>>>>> 
>>>>> 
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> 
> <dvb_cclib-tests_orca28.7z>