Improved error messages when geometries could not be read from DFT files

gaosiquan123 · May 12, 2020 · 1418ae3 · 1418ae3
1 parent a9c722b
commit 1418ae3
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Showing 2 changed files with 20 additions and 0 deletions.
diff --git a/Gaussian.py b/Gaussian.py
@@ -551,6 +551,11 @@ def ReadGeometries(Isomers, settings):
 
             iso.DFTConformers = [[] for x in iso.OptOutputFiles]
 
+            if len(iso.OptOutputFiles) < 1:
+                print("Gaussian.py, ReadGeometries: No geometry optimisation output" +
+                      " files found, geometries could not be read. Quitting.")
+                quit()
+
             for num, GOutpFile in enumerate(iso.OptOutputFiles):
 
                 atoms, coords = ReadGeometry(GOutpFile)
@@ -565,6 +570,11 @@ def ReadGeometries(Isomers, settings):
 
             iso.DFTConformers = [[] for x in iso.NMROutputFiles]
 
+            if len(iso.NMROutputFiles) < 1:
+                print("Gaussian.py, ReadGeometries: No NMR DFT output" +
+                      " files found, geometries could not be read. Quitting.")
+                quit()
+
             for num, GOutpFile in enumerate(iso.NMROutputFiles):
                 atoms, coords = ReadGeometry(GOutpFile)
 

diff --git a/NWChem.py b/NWChem.py
@@ -525,6 +525,11 @@ def ReadGeometries(Isomers, settings):
 
             iso.DFTConformers = [[] for x in iso.OptOutputFiles]
 
+            if len(iso.OptOutputFiles) < 1:
+                print("NWChem.py, ReadGeometries: No geometry optimisation output" +
+                      " files found, geometries could not be read. Quitting.")
+                quit()
+
             for num, NWOutpFile in enumerate(iso.OptOutputFiles):
 
                 atoms, coords = ReadGeometry(NWOutpFile)
@@ -539,6 +544,11 @@ def ReadGeometries(Isomers, settings):
 
             iso.DFTConformers = [[] for x in iso.NMROutputFiles]
 
+            if len(iso.OptOutputFiles) < 1:
+                print("NWChem.py, ReadGeometries: No geometry optimisation output" +
+                      " files found, geometries could not be read. Quitting.")
+                quit()
+
             for num, NWOutpFile in enumerate(iso.NMROutputFiles):
                 atoms, coords = ReadGeometry(NWOutpFile)