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

[Karol L. <kar...@kn...>]

On Wednesday 24 of January 2007 20:13, Noel O'Boyle wrote:
> > 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. :-)

Just added.

> > 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?

No, I wasn't thinking about auto input generation, just that 'scfenergies' can 
be ambigious, since it doesn't tell you whether the calculation was HF or DFT 
(for example). The more I think about parsing input options, the more I 
dislike the idea, too. Maybe an attribute called 'scftype' would be usefull, 
though?

-- 
written by Karol Langner
Wed Jan 24 20:43:19 CET 2007