Re: [cclib-devel] three things

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

> I've been thinking some more about this and now I think that we should
> avoid Classes altogether, as this has been our method until now (e.g.
> for molecular orbitals we have symmetries and coefficients as separate
> attributes, for vibrations, we have raman intensity, and symmetry as
> separate items, etc.). We can uses atomcoords, atomnos, atomXXXX, etc.
> Or reduce 'atom' to 'at', or just 'a'.

Sounds reasonable.

> For the moment, I propose atomcoords (as we already have atomnos). If
> you agree, we can add this to our specification (in the docstring of
> logfileparser.py).

So atomcoords will be a list of array[2] (with dimensions natom x 3)?
The list will be length 1 for single point calcs, and however long for
geometry optimizations?

Adam