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

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

On Wednesday 24 of January 2007 20:53, Karol Langner wrote:
> > 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?

To comment on myself, 'scftype' is not a good idea for this, since what I had 
in mind was not the "type" of SCF, of course. Just thinking out loud again.

-- 
written by Karol Langner
Wed Jan 24 21:00:47 CET 2007