Re: [cclib-devel] Correlated electronic energies

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

Thank you for your contributions!!

> 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've committed the changes to those two parsers. :o)

> 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.

Do your "upgraded" dvb_gopt files give the same numbers for the SCF  
energies as our current dvb_gopt files? If so, I'm ok with committing  
them in place of our current ones. Noel, what do you think?

>  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.

Noel's more experienced with the vibration-related attributes, so  
I'll let him make the call on whether to change the units like you  
suggest. I'm also under the impression that the SCF energies are  
hartrees, but again, I'll defer to Noel. See the attached diff.

The addition of the progress updater to GAMESS parser sounds good.  
GAMESS isn't something I use on a regular basis, so I haven't noticed  
it's progress missing. :-P

Again, thanks for your contributions and I'm excited for you to be  
added to our list of developers.

Adam