[cclib-devel] Fwd: Re: Correlated electronic energies

[Karol L. <kar...@kn...>]

Forwarding this also, as I sent it only to Adam by mistake. Note that a few 
mails that came to the list before this one were actually sent later.

Karol

----------  Forwarded Message  ----------

Subject: Re: [cclib-devel] Correlated electronic energies
Date: Sunday 21 of January 2007 21:16
From: Karol Langner <kar...@kn...>
To: Adam Tenderholt <a-t...@st...>

On Sunday 21 of January 2007 19:05, you wrote:
> Hi Karol,
>
> It's great to hear that you are interested in contributing to cclib!
> If you want to send code (either full or patched) to the list, Noel
> and/or I can look it over and add it to our SVN repository.
> (snip)

Here goes for my first little contribution - just parsing total MP2 energies.
I'm attaching the diff files for the code that parses the MP2 energies, for
the GAMESS and GAUSSIAN parsers (don't have output files to the other
programs at hand right now). So, there are three files affected in
trunk/src/cclib/parser.

I'd add a test and attach output files, but it seems it would be more
efficient to "upgrade" the dvb_gopt tests with MP2 calculations (the SCF
energies and other attributes will still be there). In any case, I'm not too
sure about your testing policies, and this addition is pretty straightforward
anyway.

 I also included two minor things in these patches:
1. Corrected and added some units to the LogFile class dosctring
2. Added apparently missing 'if self.progress: self.progress.update(nstep,
"Done")' at end of gamess parser.

Hope this is all OK.

Karol

--
written by Karol Langner
Sun Jan 21 19:44:19 CET 2007

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-- 
written by Karol Langner
Tue Jan 23 07:58:16 CET 2007