I've been trying to upgrade GaussSum to use cclib 0.7 but I've run
into a difficulty of sorts. I realised that:
(1) some Jaguar files don't have aonames
(2) GaussSum was parsing the aonames to figure out which basis
functions were on which atoms
First of all, GaussSum shouldn't need to be parsing a text string to
figure out information which was available to cclib. This means we
need to add a new attribute which assigns basis functions to atoms,
e.g. a list of lists called atombasis where atombasis[0] is a list
containing the indices of the basis fns on the first atom.
Secondly, we need to tighten up our definitions of aonames. I note
here that some output files have more information than others. It is
not possible to standardise aonames across parsers but we should at
least provide some guidelines for how aonames should be constructed in
general.
Noel
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