From: Noel O'B. <bao...@gm...> - 2015-09-10 08:54:11
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So I just noticed that Roald Hoffmann is an ace Python programmer, or else possibly his co-author Martin Rahm, and is all over cclib: http://pubs.acs.org/doi/abs/10.1021/jacs.5b05600 Maybe one of us should get in touch and see can we integrate this. - Noel |