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molmod / yaff

Yaff is yet another force-field code
http://molmod.github.io/yaff
GNU General Public License v3.0
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Calculation coordination number #70

Closed AranLamaire closed 4 years ago

tovrstra commented 4 years ago

Code looks good. Can you add a unit test for a simple case where the CN can also be calculated by hand? E.g. a water molecule where the CN for oxygen is two (hydrogens). Thanks.

AranLamaire commented 4 years ago

I have added a simple unit test for the case of a single water molecule.

tovrstra commented 4 years ago

Thanks!