Re: [cclib-devel] Modifications to cclib 1.0

[Karol M. L. <kar...@gm...>]

On Friday 09 April 2010 19:39:11 Adam Tenderholt wrote:
> >>> Any thoughts on keeping them as vibmasses or should we call them
> >>> atomicmasses?
> >>
> >> It sounds like atommasses (like atomnos) would make most sense.
> >
> > OK, I can do this in the trunk later today. Adam, you'll have to sync the
> > branches you develop.
>
> Karol, do you just want to merge the changes I made for the Gaussian and
> ADF parsers (turbomol branch) into trunk before you start working on them?
> You'll have the rename them from vibmasses to atomicmasses.

Adam,

This is something I never did last year after this discussion, so I've 
finished it now. I merged your vibmasses parser for ADF into trunk, renaming 
the attribute to atommasses.

For the Gaussian parser, I think my solution is more general than the one I 
saw in the Turbomole parser (relies on thermochemistry being printed), and 
the values contain more digits. Maybe you would like to merge it into there.

- Karol

-- 
written by Karol M. Langner
Mon Jan 10 15:42:20 CET 2011