Re: [cclib-devel] Turbomole parser

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

Ok, I'll try to set aside some time do to it once there's approval. I
have a project needs automated CDA analysis with turbomole, so I'd be
looking get parser for the MO coefficients working first.

I took a look at the other parsers and I don't think it will be that
difficult to get turbomole working. The only significant problem is that
turbomole doesn't put all its output in a single file. I generally keep
a separate directory for each turbomole calculation. The simplest way to
do it would be to pass the path of a directory containing the output of
a turbomole job to the parser instead of the filename of the output
file.

This would be inconsistent with all the other parsers, so it's a little
unattractive. The other route I can see is to have a separate utility to
merge the various turbomole output files into a single output file that
could be read in by the parser.

Chris

-----Original Message-----
From: Karol Langner [mailto:kar...@kn...] 
Sent: Monday, July 09, 2007 9:24 PM
To: ccl...@li...
Cc: Christopher Rowley
Subject: Re: [cclib-devel] Turbomole parser

On Monday 09 July 2007 14:24, Christopher Rowley wrote:
> Hi,
>
> I'm interested in using cclib with turbomole. Is there a parser in
> development? If not, I might have the time to write one and contribute
> it.
>
> Thanks,
> Christopher Rowley
> Ph.D Candidate
> Department of Chemistry
> University of Ottawa

Hi Chris!

 No, there is not Turbomole parser in development presently. You are
surely 
welcome to work on one and contribute, although you need to wait for
Noel 
O'Boyle's reply to your post as he is the main developer here. From my
part, 
I can help a bit with it and generate test files, but not before
mid-August 
when I get back to work.

Cheers,
Karol

-- 
written by Karol Langner
Mon Jul  9 21:21:16 EDT 2007