Re: [cclib-devel] how I use cclib

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

On Wednesday 06 June 2007 10:37, Noel O'Boyle wrote:
> That's nice. Maybe we can put some examples of extending cclib up on
> the wiki.

That's a good idea. This one isn't readily useable by everyone, though, since 
it's for our internal lab code.

> BTW, why do you extract natoms yourself? 

I need to do this, because each EDS output file actually contains three 
calculations - for each monomer and the dimer (like in Morokuma 
decomposition). Every time the nubmer of atoms is different. There are other 
things that should also be modified, but I don't need them for now so I 
haven't done that.

- Karol

-- 
written by Karol Langner
Wed Jun  6 21:18:40 CEST 2007