Re: [cclib-devel] cclib support for NWChem

[Karol M. L. <kar...@gm...>]

Jeff,

 I've installed 5.1 already. This is a good occasion to stir things up with 
cclib again, since the project has been dormant for some time now :)

 I think the idea behind the cclib test suite is to have tests as similiar as 
possible for all the parsers. So the first thing would be to create and run 
jobs in NWChem that correspond to the tests that already exist for the other 
parsers. For example, yesterday I added single-point Hartree-Fock and DFT 
inputs/outputs (for divinylbenzene like for all our supported programs).

 There is also a regression system in cclib. That is the place to add QA jobs 
shipped with NWChem - at least those that are not parsed satisfactorily when 
the parser is up and running.

 I guess Noel or Adam might have something to add to that, and perhaps some 
general comments about the future of cclib?

Cheers,
Karol

On Monday 31 March 2008 16:10, Jeff Hammond wrote:
> Karol,
>
> That sounds good.  It might work well to add the test jobs that come
> with NWChem in the QA (quality assurance) directory.  Those tests are
> up-to-date - unlike those in the examples directory - and are already
> parsed by an included Perl script, hence one need only translate Perl
> to Python if that is the easiest route.
>
> The biggest changes from 5.0 to 5.1 other than bug fixes and tuning
> are the inclusion of property codes (primarily polarizabilities).
> Since this was my contribution to 5.1, I'm going to start there with
> respect to adding parsing features to CCLib.  Thus, it is not
> necessary to get 5.1 if you don't otherwise need it.
>
> Best,
>
> Jeff
>
> On Fri, Mar 21, 2008 at 8:21 AM, Karol M. Langner
>
> <kar...@gm...> wrote:
> >   I'd help out with NWChem, since I sometimes use it also. I've just
> > created a working branch for it in our SVN repository. When I get the
> > newest version (NWChem5.1 is it?) and the time I'll add some test jobs.
> >
> >  Cheers,
> >  Karol
> >
> >  --
> >  written by Karol Langner
> >  Fri Mar 21 14:20:59 CET 2008

-- 
written by Karol Langner
Mon Mar 31 18:16:51 CEST 2008