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

[Adam T. <a-t...@st...>]

> 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.

Delays are quite normal, at least for me, as I usually only work on  
cclib/PyMOlyze when research is going slowly or I have a major itch  
to scratch.

Do you know why your parser doesn't work with CDA? Is it exiting with  
an error, or are the numbers wrong?

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

Excellent. I'm glad you've decided on a way to handle turbomole  
calculations. At some point, you should run the standard dvb  
calculations using turbomol and add these to the turbomole svn branch.

> 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.

I don't really understand what you mean. Shouldn't you have to run  
three calculations (ie. A-B, A, and B) for CDA? And if so, I don't  
see how a script could help setup these calculations.

Adam