Re: [cclib-devel] cclib mission statement (was Re: MP2 calculations)

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

> Well said - maybe "The overall goal of cclib is to extract information useful
> for algorithms, or visualisation, and to do this equally for 'all' comp chem
> packages." should go on the main wiki page :)

Good point. :-)

> As far as options go, I was thinking about just reading the input option
>  lines from programs into a string attribute ("options" or so).

I really wouldn't be too enthusiastic about this. In fact, the more I
think about it, the less I like it. But leaving that aside for the
moment, what do think users would do with this information after it's
extracted? Are you thinking about automated input file generation
somehow?

> > I presented some of the reasons for cclib at a conference a few months
> > ago. Check out:
> >    http://cclib.sourceforge.net/wiki/index.php/Complife06
>
> Looks nice :)
>
> Karol
>
> --
> written by Karol Langner
> Wed Jan 24 19:15:57 CET 2007
>
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