Re: [cclib-devel] Modifications to cclib 1.0

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

On Thursday 08 April 2010 22:16:38 Noel O'Boyle wrote:
> On 8 April 2010 20:10, Adam Tenderholt <ate...@gm...> wrote:
> >> 2) Do we add the molmass attribute? Perhaps it would be more usefull to
> >> add an atomicmass attribute; more information and can be easily summed.
> >
> > I'm actually interested in adding the atomic masses, and have already
> > done so in the Turbomole branch for the turbomole, Gaussian, and ADF
> > parsers. I've been calling the vibmasses since my interest in them is
> > to calculate isotope-dependent vibrational spectra (NRVS, to be
> > precise).
> >
> > 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

-- 
written by Karol Langner
Fri Apr  9 10:03:52 CEST 2010