Untested implementation of convergence check

Gaussian.py

@@ -131,6 +131,32 @@ def SetupOptCalcs(Isomers, settings):
     return Isomers
 
 
+def Converged(Isomers):
+
+    jobdir = os.getcwd()
+
+    if not os.path.exists('opt'):
+        os.chdir(jobdir)
+        return False
+
+    os.chdir('opt')
+
+    for iso in Isomers:
+        for num in range(0, len(iso.Conformers)):
+            filename = iso.BaseName + 'ginp' + str(num + 1).zfill(3)
+
+            if os.path.exists(filename + '.out'):
+                if IsGausConverged(filename + '.out') == False:
+                    os.chdir(jobdir)
+                    return False
+            else:
+                os.chdir(jobdir)
+                return False
+
+    os.chdir(jobdir)
+    return True
+
+
 def RunNMRCalcs(Isomers, settings):
 
     jobdir = os.getcwd()

GaussianDarwin.py

@@ -220,14 +220,15 @@ def RunBatchOnDarwin(findex, GausJobs, settings):
              not JobFinished[job[:-3] + 'out']]
         if n2complete != len(Jobs2Complete):
             n2complete = len(Jobs2Complete)
-            print(str(n2complete) + " remaining.")
+            print(str(n2complete) + " Gaussian jobs remaining.")
 
         QRes = CheckDarwinQueue(JobIDs, settings)
         if QRes != OldQRes:
             if QRes[0] < 0:
                 QRes = OldQRes
             else:
                 OldQRes = QRes
+                print('Darwin queue:')
                 print('Pending: ' + str(OldQRes[0]) + ', Running: ' + str(OldQRes[1]) + ', Not in queue: ' + str(OldQRes[2]))
 
 

PyDP4.py

@@ -242,6 +242,10 @@ def main(settings):
 
             Isomers = DFT.ReadGeometries(Isomers)
 
+            #Add convergence check here before continuing with calcs!
+            if DFT.Converged(Isomers) == False:
+                print('Some of the conformers did not converge, quitting...')
+
         # Run DFT single-point energy calculations, if requested
         if ('e' in settings.Workflow):
             print('\nSetting up energy calculations...')