Re: [cclib-devel] Recent developments

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

Sounds good. :o)

On Dec 10, 2006, at 1:36 PM, Noel O'Boyle wrote:

> Hello Adam,
>
> Just to let you know what I've been up to...
>
> (1) moenergies and mocoeffs have been redefined to a be a lists of
> arrays rather than arrays themselves (still need to update wiki)
> (2) all the vibration data has been tidied up (same units between
> different programs, and rotation/translations are not included now by
> any program) and there is a new attribute vibdisps. The only point to
> note about vibdisps is that in some cases it may be mass weighted; I
> don't think it's possible to convert to non-mass weighted. However,
> vibdisps isn't a fundamental 'algorithm' attribute - it's more for
> pretty pictures.
> (3) Some small bugs with atomnos have been fixed here and there.
>
> ...I need to update the wiki...
>
> Noel
>
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