[cclib-devel] MolMod

[Karol M. L. <kar...@gm...>]

There was a recent post on CCL called "python scripts for gaussian", 
and I mentioned cclib there. Toon Verstraelen also suggested MolMod, 
which I hadn't known about so I gave it a look.:
http://molmod.ugent.be/code/wiki/MolMod

(by the way Adam, it is GPL if you look at the code)

I think there are things we could merge into cclib from there. 
Specifically, parsing punch files and formatted checkpoint files from 
gaussian. That is something I've wanted to get done for a long time, 
anyway. This is in the module MolMod.io if you go into the source 
tree.

I contacted Toon, he also seems interested in cclib, but the situation 
with MolMod is a but different since it is to a large extent auxiliary 
code, used in the other codes developed in his group.

I haven't had time to dive really deep into this, but it seems a good 
way to quickly improve on some things in cclib.

Cheers,
Karol

-- 
written by Karol Langner
Sat Oct  2 14:44:55 CEST 2010