Matthew Chan

We should. I put the harmonics.py code into the gbasis repo I think, but I didn't think about the overlap code in IOData.

Yep, it's only used to check the normalization and normalize if needed. We don't need to have the full overlap matrix implementation in theory. What did you have in mind?

Sure, sounds good!

Instead of accepting a variety of units, it would be nice to work with one set. That way, a simple project implementing the spec wouldn't be required to include code...

The MinAO initial guess might also be something of interest to us.

Was it too ugly? I remember that it had to be called before we started anything. Maybe the more permanent fix is to just loosen the tolerances on the failing...

Yes, a 32bit virtual machine should do it. I think that's how we tested it last time. Matt On Thu, 14 Jul 2016 at 23:16 Toon Verstraelen [email protected] wrote: >...

Good point. The fastest way to do this is to keep a second property `biblio_bibtex` or something like that in the object and append a second string but in bibtex...

Hi @loriab, yep, we've moved almost everything over to the "theochem" channel. We used to get libint and libxc from PyQC, but we simplified things for our users so they...

One challenge with this approach is when printing things like Numpy arrays, or other multi-line objects from non-HORTON code. There are two solutions I can think of: One is to...