Re: [cclib-devel] Patch for extraction of scan data from gaussian output files

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

Hi Ed,

Thanks for the patch. Your changes look pretty straight-forward. A
couple of questions:

1) Do you think the names of the variables should also be stored? This
would probably be important if it's a multi-dimensional scan.
2) Do you have interest in trying to parse the final xyz coordinates
at each point? If I remember correctly, this is somewhat complicated
but something that cclib should probably handle.

Thanks again,

Adam


On Wed, Jan 18, 2012 at 7:14 AM, Edward Holland <hol...@ca...> wrote:
> helps if i attach the file!!
>
>
>
> On 18 Jan 2012, at 15:13, Edward Holland wrote:
>
>> Hi All,
>>
>> I've finally had some free time (read: I didn't want to write my thesis) to write the patch for extracting data from rigid scans in gaussian. I attach the patch, as you can see its fairly simple and I hope it fits with the coding style. If you have any questions please get in touch.
>>
>> I've also been writing some code to extract data from IRC calculations in gaussian so if people are interested i could write another patch some time.
>>
>> Yours
>>
>> Ed Holland
>
>
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