Add LogError to raise LogError for unconverged gaussian log file.

ReactionMechanismGenerator · Nov 4, 2019 · cc544b6 · cc544b6
1 parent a1f63f3
commit cc544b6
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/arkane/gaussian.py b/arkane/gaussian.py
@@ -247,6 +247,9 @@ def load_conformer(self, symmetry=None, spin_multiplicity=0, optical_isomers=Non
                         # Read the next line in the file
                         line = f.readline()
 
+                if 'Error termination' in line:
+                    raise LogError(f'The Gaussian job in {self.path} did not converge.')
+
                 # Read the next line in the file
                 line = f.readline()