Merge pull request #1615 from ReactionMechanismGenerator/paraskevas

Don't hard-code for CBS-QB3-Paraskevas in process_model_chemistry
ReactionMechanismGenerator · Jun 4, 2019 · bb7175c · bb7175c
2 parents 67dab34 + 9b2233d
commit bb7175c
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 5 deletions.
diff --git a/arkane/input.py b/arkane/input.py
@@ -703,7 +703,4 @@ def process_model_chemistry(model_chemistry):
         # assume the sp and freq levels are the same, assign the model chemistry to both
         # (this could also be a composite method, and we'll expect the same behavior)
         sp_level = freq_level = model_chemistry
-        if model_chemistry.startswith('cbs-qb3'):
-            # hard code for CBS-QB3-Paraskevas which has the same frequency scaling factor as CBS-QB3
-            freq_level = 'cbs-qb3'
     return sp_level, freq_level
diff --git a/arkane/inputTest.py b/arkane/inputTest.py
@@ -207,9 +207,9 @@ def test_process_model_chemistry(self):
         self.assertEqual(sp, 'wb97x-d3/def2-tzvp')
         self.assertEqual(freq, 'wb97x-d3/def2-tzvp')
 
-        mc = 'cbs-qb3-paraskevas'
+        mc = 'cbs-qb3'
         sp, freq = process_model_chemistry(mc)
-        self.assertEqual(sp, 'cbs-qb3-paraskevas')
+        self.assertEqual(sp, 'cbs-qb3')
         self.assertEqual(freq, 'cbs-qb3')
 
         with self.assertRaises(InputError):