Improved error message when no NMR output files could be found

gaosiquan123 · May 12, 2020 · c227fd1 · c227fd1
1 parent 7f1e0bc
commit c227fd1
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diff --git a/Gaussian.py b/Gaussian.py
@@ -476,6 +476,11 @@ def ReadShieldings(Isomers):
 
     for iso in Isomers:
 
+        if len(iso.NMROutputFiles) < 1:
+            print("Gaussian.py, ReadShieldings: No NMR DFT output" +
+                  " files found, NMR data could not be read. Quitting.")
+            quit()
+
         for GOutpFile in iso.NMROutputFiles:
 
             gausfile = open(GOutpFile, 'r')

diff --git a/NWChem.py b/NWChem.py
@@ -451,6 +451,11 @@ def ReadShieldings(Isomers):
 
     for iso in Isomers:
 
+        if len(iso.NMROutputFiles) < 1:
+            print("NWChem.py, ReadShieldings: No NMR DFT output" +
+                  " files found, NMR data could not be read. Quitting.")
+            quit()
+
         for NWOutpFile in iso.NMROutputFiles:
             nwfile = open(NWOutpFile, 'r')
             NWOutp = nwfile.readlines()