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

[Adam T. <ate...@gm...>]

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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