Re: [cclib-devel] Re: Progress towards release

[Noel O'B. <no...@ca...>]

On Thu, 2006-05-18 at 08:19 -0700, Adam Tenderholt wrote:
> > What's the naming scheme again? Check out the wiki for examples of
> > what's extracted from GAMESS and Gaussian and let me know if this  
> > needs
> > to be improved.
> 
> Ooh, I wasn't thinking of aonames but mosymms. The aonames look fine,  
> although we may want to consider normalizing the GAMESS names at some  
> point.

We'll need a bigger sample though - maybe a one-atom calc on a metal ion
with a massive basis set, like you did with ADF...I'll look into it.

> > I'll try and add a method today that reads the first 10 lines of the
> > file and guesses the identity, how does that sound?
> 
> Sounds good.

It's done now (requires first 20 lines for the test files). Check out
the SVN log though as it involved a couple of rearrangements of imports.

Regards,
 Noel