diff --git a/src/python/structurefinder/pyberny/__init__.py b/src/python/structurefinder/pyberny/__init__.py index 40756d9..1685db4 100644 --- a/src/python/structurefinder/pyberny/__init__.py +++ b/src/python/structurefinder/pyberny/__init__.py @@ -14,7 +14,7 @@ import pluginplay as pp from friendzone.nwx2qcelemental import chemical_system_conversions -from simde import EnergyNuclearGradientStdVectorD +from simde import EnergyNuclearGradientStdVectorD, TotalEnergy from berny import Berny, geomlib, optimize import chemist import qcelemental as qcel