Re: [cclib-devel] MolMod

[Adam T. <ate...@gm...>]

I agree that we should look into MolMod, at the very least to get
ideas on how to parse formatted checkpoint files. Also, good to know
that it's GPL'd although I'm not sure how that works with a LGPL'd
library. Presumably, if we take files directly from MolMod, we'd need
them to add an exception for us.

Adam


On Sat, Oct 2, 2010 at 5:51 AM, Karol M. Langner
<kar...@gm...> wrote:
> 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
>
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