Re: [cclib-devel] New release of cclib

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

BTW, if we are including C code, the following might make this easy:

http://heim.ifi.uio.no/~kent-and/software/Instant/doc/Instant.html

On 13/09/06, Noel O'Boyle <bao...@gm...> wrote:
>
> 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
> >
> >
> >
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