Re: [cclib-devel] New patch

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

Sorry, I forgot to attach the patch!   
https://www.dropbox.com/s/mwo0fn5vx8sjdbs/cclib_patch



On 28 Jul 2012, at 22:55, Edward Holland wrote:

> Hi all,
> 
> I've made a few changes to cclib for some scripts i've been writing. These changes are
> 1) gaussian irc parser 
> 2) gamess thermochemistry parser 
> 3) refactored part of the gamess vibrations parser
> 4) Added some units to the converter 
> 5) fixed some small errors 
> 
> The main change that might cause contention is number 3. The code in question was designed to skip a number of text lines, mostly relating to symmetry. The issue with this code is that it excepts a particular number of lines of text between each block. However this is not always the case with GAMESS output files (see bug #3476063). I found a number of other cases similar to those in bug #3476063 while working on the gamess parser. I found the most general, and only consistently valid, method of skipping these lines was to search for the start of the frequency analysis. The refactored code reflects this and passes all the cases in the tests folder. 
> 
> I hope the rest of the code is self explanatory.
> 
> Yours
> 
> Ed Holland