Re: [cclib-devel] Analysis of scan results

[Noel O'B. <bao...@gm...>]

Hi Ed,

Sounds like an interesting project.

Regarding the scans, your're right - currently we don't support this.
Can you provide an example? (Preferably a small test case.) Then we'll
be able to discuss this a bit more.

- Noel

On 3 November 2011 12:44, Edward Holland <hol...@ca...> wrote:
> Hi all,
>
>        I thought before i got down to the juice of the subject i should introduce myself. I'm Ed Holland i'm currently studying for a phD under Prof Barry K Carpenter in Cardiff on physical organic chemistry. Specifically we are researching novel H transfer reactions in amine radical cations and their applications to renewable energy. I've come across your project and its something i would much like to be involved with in any way i can help. As I am primarily a chemist and my programming skills are not as advanced as i would like but i hope i can see contribute in some way!
>
>        Now down to the real core of the message. I've been running a number of scan jobs recently and i would find it incredibly useful to automate the analysis of such jobs. Currently (as far as i can tell) cclib doesn't support this at all, having had a read through some of the code i think this would be fairly simple to implement for the Gaussian parser at least.
>
>        Has anyone thought about doing this before? Can anyone provide examples of scan jobs from the other programs supported by cclib? Would anyone be willing to discuss the most suitable way of storing this data within the ccData type. I wouldn't want to miss out any conventions i don't know about.
>
> Yours
>
> Ed Holland
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