Re: [cclib-devel] New release of cclib

[Noel O'B. <bao...@gm...>]

You're right that they're perhaps not ready for release yet, hence
"possible". I'll have to do some more work on them before that. We should
also look into the possibility of calculating the exponentials ourselves in
C or something, but it should be possible to switch to C from PyQuante, if
and when.

gbasis works reasonably well. At the moment, it does not pick up on the use
of 5D orbitals instead of 6D (or 7F instead of 10F), though.

If we ignore the "Possibles", we can get out a release of cclib right away.
And concentrate on those, plus any additional parsers/methods for the
following release.

What you do think?

Noel

On 13/09/06, Adam Tenderholt <a-t...@st...> wrote:
>
> > I propose a new release of cclib (0.6) with the following additions:
> >
> > Definite:
> > (1) GAMESS-UK parser
> > (2) .clean() method for parsers
> > (3) The basic unit tests
> > Possible:
> > (1) gbasis attribute
> > (2) volume.py
>
> How stable and optimized are the gbasis and volume stuff? I think it
> would be really interesting to have those included, but I don't think
> we should push them unless they are ready.
>
> Adam
>
>
> -------------------------------------------------------------------------
> Using Tomcat but need to do more? Need to support web services, security?
> Get stuff done quickly with pre-integrated technology to make your job
> easier
> Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
> http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>