Pull to fix G3 force calculation

biklooost / PROPhet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

GNU General Public License v3.0

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Closed levilentz closed 6 years ago

levilentz commented 6 years ago

There was a minor error in the G3 force calculation. Now G1, G2, G3, and G4 have all been rigorously tested to guarantee proper force replication.