diff --git a/NMR.py b/NMR.py index c16d661..b76a309 100755 --- a/NMR.py +++ b/NMR.py @@ -537,6 +537,7 @@ def PairwiseAssignment(Isomers,NMRData): iso.Hexp = assignedHExp return Isomers + return Isomers diff --git a/NWChem.py b/NWChem.py index d3dab56..a7f4f50 100755 --- a/NWChem.py +++ b/NWChem.py @@ -571,4 +571,8 @@ def ReadGeometries(Isomers, settings): #return atoms, coords, charge os.chdir(jobdir) return Isomers + Run”--“Run Module” + + +