[CP2K:12] Re: status NMR shifts with cp2k

Teodoro Laino teodor... at gmail.com
Sat Apr 28 09:36:52 UTC 2007

Ciao Axel,

I can understand the disappointment  though I don't really understand  
the humor.

Have a look at the file: qs_dft_coulomb.F
and grep for "cp_unimplemented_error" you will find that such a  
feature already exists.

Once we have accepted the existence of such a function as an evidence  
take into account the following points:

(1) CP2K is a code where many people work (at least 10 actively) and  
there's mostly no revision on things committed
in the cvs.. The only revision is the one that people like me or  
Juerg or others do in their spare time cleaning the code
and fixing these problems/dirtiness introduced during the several  
commits.. BUT we have not the time and the willingness to
rewrite the work of other people.

(2) Each person has its own style.. and is only the effort of VERY  
FEW people in keeping this style uniform across the code..

(3) The code is now roughly 450K lines (without comments around 200K  
lines).. It is unbelievable that everything, especially
work on progress features, reflect a proper standard of usage (proper  
errors and so on..)

People in the developer mailing list know very well how I can be  
annoying in asking a minimum requirements of standard
before committing files to the repository.. So I'm not claiming that  
the problem you encountered is NOT a problem or is normal
in this way.. or simply trying to justify it.. IT IS NOT..
But on the other hand I find much more constructive, instead of  
making humor, providing a patch fixing these problems.
Believe me it would be highly appreciated..

p.s.: This e-mail has been forwarded (bcc) as well to the cp2k- 
developer mailing list for their own info.

> On Apr 27, 1:12 pm, jgh <hut... at pci.uzh.ch> wrote:
>> Hi Axel
>> the NMR code is not yet working. We hope to start debugging soon.
> cool. good(?) to know. there were too many cases in the past
> where a functionality not working was simply and error in the input.
> it might be worth considering to put some kind of stub functions
> cp2k_not_tested('xxxxxx') or cp2k_not_working('xxxxxx') or
> cp2k_not_implemented('xxxxxx') in those places, so that people
> a) know they found the right keyword and b) they know the
> keyword is being ignored.
> ciao,
>    axel.
>> Juerg
>> On Apr 27, 6:12 pm, akohlmey <akoh... at gmail.com> wrote:
>>> hi,
>>> can anybody comment on the current status of the NMR linear response
>>> module?
>>> if i set this keyword in the input it seems to be ignored.
>>> is this intentional or does it require additional flags?
>>> thanks,
>>>    axel.
> >

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