Re: [cclib-devel] cclib 0.9b released

[Adam T. <a-t...@st...>]

Awesome.

Are we now considering the cclib-0.9 branch feature frozen? I've been  
considering implementing a few helper scripts along the lines of ccget  
(names negotiable):

1) checkconv. Parse optimizations and print deviations from  
convergence (ala GaussSum) in the terminal window. Depends on gnuplot  
and gnuplot-py. I've been using it on clusters so that I don't have to  
copy the logfile to my computer just to see whether an optimization is  
stuck in some oscillation.

2) getcoords. Parse optimization and pull out coordinates (default  
last step) and save as an xyz file.

3) fragment_analysis: Convert from atomic basis to fragment basis,  
essentially the first few steps of CDA but more than two fragments can  
be used.

Adam


On Jun 16, 2008, at 11:41 PM, Noel O'Boyle wrote:

> Hello all,
>
> It's been a while, but I've made a beta release of cclib 0.9. I'd be
> hoping to get out the final release by the end of the month.
>
> I'd appreciate if you could test it out, update the Changelog as
> appropriate, and update the documentation, particularly for changes
> you've introduced yourself.
>
> I also note that the Front Page of the wiki should probably been
> updated to have the literature reference, as well as Karol's name.
>
> Noel
>
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