Re: [cclib-devel] Patch for rigid scan and thermochemsirty data

[Karol M. L. <kar...@gm...>]

Hi guys,

Yes, it would be good to standardize this.

Several initial thoughts:
1) attribute optdone is not useful and in fact not used
2) we should separate the changes related to thermochem. and scans
3) do we have test output files to work on scans? do we really need
attributes such as scanenergies, when, for example for geometry
optimization, we pack all the values into 'scfenergies', etc.? In
principle we could do the same in this case

- Karol

On Apr 22 2012, Adam Tenderholt wrote:
> Hi Ed,
> 
> Thank you for the patch. I made a few changes, the most important
> being renaming temp to temperature. I noticed for the relaxed energy
> scan (ethanol.out), the attributes related to the scan are not added.
> Is this something that should be handled?
> 
> Noel, Karol: shall we standardize the thermochemistry info (i.e.
> temperature, freeenergy, enthalpy, entropy), and add it to the other
> parsers? This info should already be in the IR and Raman logfiles.
> 
> Adam
> 
> 
> On Tue, Apr 17, 2012 at 6:41 AM, Edward Holland <hol...@ca...> wrote:
> > Hi All,
> >
> > I just added some stuff to the gaussian parser to collect themrochemistry data. I was realised i never got around the submitting the final patch for gaussian rigid scans so i have also included this.
> > I have attached the patch file
> >
> > Hope you find the changes acceptable
> >
> > Yours
> >
> > Ed Holland
> >
> >
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-- 
written by Karol M. Langner
Mon Apr 23 10:11:41 CEST 2012