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gaosiquan123 · Sep 19, 2020 · 3203545 · 3203545
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commit 3203545
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diff --git 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
@@ -571,4 +571,8 @@ def ReadGeometries(Isomers, settings):
     #return atoms, coords, charge
     os.chdir(jobdir)
     return Isomers
+    Run”--“Run Module”
+
+
+
Original file line number	Diff line number	Diff line change
Expand Up		@@ -537,6 +537,7 @@ def PairwiseAssignment(Isomers,NMRData):
		iso.Hexp = assignedHExp

		return Isomers
		return Isomers



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