We already have a decent number of Python plugins, and there are threads elsewhere about improving packaging, etc.
I wanted to start a thread for requests / ideas for plugins. In other words, if you know of a package (or already use a tool) .. suggest it here. My goal is to get a bunch of these coded up this summer as examples.
I’m splitting this into categories:
Energies / Potentials
(Already standard force fields through Open Babel, including UFF, MMFF94 and GAFF)
I think the challenge with calling Psi4 and PySCF directly would be speed? (Since the energy calculations are used in the interactive optimizations.) But it would certainly be easy to offer.