search

ECP-copa / CabanaMD

Molecular dynamics proxy application based on Cabana
Other
20 stars 14 forks source link

NNP get mean energy #93

Closed streeve closed 3 years ago

streeve commented 3 years ago

Since Cabana NNP functions were moved to n2p2 and derived from base the class member variable meanEnergy was not set correctly - use base class getMeanEnergy function instead