Re: [cclib-devel] Basis set handling improvements

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

On 19 January 2011 17:20, Benjamin Stein <bs...@un...> wrote:
> Adam and Noel,
>
> Thanks for the great feedback!
>
> I'll poke around in avogadro (we'll see how rusty my C++ is...) and see how they store the data. I think it's critically important for the data to be accessible as possible; if the basis set is locked up in some gruesome data construct, it likely will never see the light of day. This is probably going to be one of the harder bits to do properly.
>
> As an aside, I had read something once about the idea of integrating cclib into avogadro (on avogadro's wiki?), but I don't know if anything ever became of that.

That was me...at
http://baoilleach.blogspot.com/2010/04/plug-cclib-into-avogadro.html.

It worked to a good extent. For example, it was possible to create an
Avogadro Molecule from an OBMol although it had to be done by hand.
Similarly, one could imagine creating an IR spectrum or whatever, once
Avogadro gets around to supporting those.

> Ben