Re: [cclib-devel] cclib support for NWChem

[Jeff H. <jef...@gm...>]

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
>



-- 
Jeff Hammond
The University of Chicago