Re: [cclib-devel] Is there something you need from us?

[Christopher R. <cro...@uo...>]

Hi all,

Sorry for the delay, I was busy with other work and the problem was a
little more involved than I expected. I've committed a parser that reads
in coordinates and coefficients for closed shell species. It's not
working with CDA yet, so there are a few bugs to work out. In any case,
the job is part done. Open shell species will take a little more time.

I've added a new script called merge_turbo to combine the various
turbomole files into a single output file.

On an unrelated note, I've written a python script that reads in
Cartesian coordinates of a coordination complex and divides the atoms
into fragments automatically for use with CDA. It's not strictly a cclib
tool but I'd just as soon include it here as anywhere else.

Chris

-----Original Message-----
From: Noel O'Boyle [mailto:bao...@gm...] 
Sent: Tuesday, July 24, 2007 10:39 AM
To: Christopher Rowley
Cc: cclib-dev List; Adam Tenderholt
Subject: Is there something you need from us?

Hello Chris,

Just wondering whether you're waiting for us to do something, or
whether you need any help to get started?

BTW, anyone going to the ACS in Boston? Me, at least.

Regards,
   Noel