Re: [cclib-devel] Atommasses

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

On Wed, Mar 16, 2011 at 02:33:34PM +0000, Noel O'Boyle wrote:
> On 16 March 2011 13:45, Karol M. Langner <kar...@gm...> wrote:
> > On Wed, Mar 16, 2011 at 12:11:34PM +0000, Noel O'Boyle wrote:
> >> On 16 March 2011 09:37, Noel O'Boyle <bao...@gm...> wrote:
> >> > On 16 March 2011 09:36, Karol M. Langner <kar...@gm...> wrote:
> >> >> On Mon, Mar 14, 2011 at 11:53:20AM +0000, Noel O'Boyle wrote:
> >> >>> Hi Karol,
> >> >>>
> >> >>> I'm just updating the changelog for cclib-1.0.1 and I see that you
> >> >>> added a new attribute atommasses in r296. Can you update the wiki with
> >> >>> information on this?
> >> >>>
> >> >>> - Noel
> >> >>
> >> >> Sure. I can't seem to edit pages on the wiki. Does that have something to
> >> >> do with the recent software change?
> >> >
> >> > Probably - have you logged into SourceForge first, and then tried?
> >>
> >> It's looks like I needed to give you permissions - you're now an
> >> editor and admin. It seems that an account is only created when you
> >> visit the wiki for the first time. Then one of the wiki admins can
> >> give permissions to the account.
> >
> > Works now. I added atommasses to both 'parsed data' pages, as I understand it made
> > it into 1.0.1. The coverage is quite low among the parsers...
> 
> That's right. 1.0.1 is basically trunk.
> 
> A quick question: should every Gaussian calculation have atommasses set?

Generally, yes, if there are atoms then I think Gaussian will always print
a section with IAtWgt and AtmWgt. Althought there could be a special kind of calculation
that does not have explicit atoms, it would be beyond the current scope of cclib.

- Karol