DDEC6 and Bader charge analysis, and get_dipole_moment implemented

vossjo / ase-espresso

ase interface for Quantum Espresso

GNU General Public License v3.0

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DDEC6 and Bader charge analysis, and get_dipole_moment implemented #30

Open bencomer opened 5 years ago

bencomer commented 5 years ago

I've added some features allowing for charge analysis and dipole moments. I also added some default and to_dict functionality. I think we'll need to clean up the tree a bit, just let me what you want me to do.