[cclib-devel] Recent developments

[Noel O'B. <bao...@gm...>]

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