Re: [cclib-devel] Analysis of scan results

[Edward H. <hol...@ca...>]

Hi All,

I managed to run two fairly simple, and representative jobs over the weekend. They aren't very interesting jobs but the correctly illustrate the type of data that will need to be parsed.  The key parts are headed with "Summary of Optimized Potential Surface Scan" or "Summary of the potential surface scan". as you will be able to see the non optimised jobs will be much simpler to parse as there is no need to store a complete set of geometry data for each step. One complicated i can see if translating the z matrix variables given by the output into xyz coordinates as normally expected within cclib. 

Another idea i've had is a boolean that stores if a output file has terminated	at an expected point, or been cut short. I suspect this would be useful for people hoping to make their job submission scripts more intelligent.

Yours

Ed Holland