Return the model chemistry in Arkane load_input_file()

ReactionMechanismGenerator · Oct 29, 2019 · aa745ef · aa745ef
1 parent 3e16480
commit aa745ef
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Showing 3 changed files with 7 additions and 4 deletions.
diff --git a/arkane/input.py b/arkane/input.py
@@ -645,7 +645,7 @@ def load_input_file(path):
             if atom_energies is not None:
                 job.arkane_species.atom_energies = atom_energies
 
-    return job_list, reaction_dict, species_dict, transition_state_dict, network_dict
+    return job_list, reaction_dict, species_dict, transition_state_dict, network_dict, model_chemistry
 
 
 def process_model_chemistry(model_chemistry):

diff --git a/arkane/inputTest.py b/arkane/inputTest.py
@@ -211,7 +211,8 @@ def test_load_input_file(self):
         """Test loading an Arkane input file"""
         path = os.path.join(os.path.dirname(os.path.dirname(rmgpy.__file__)), 'examples', 'arkane', 'networks',
                             'acetyl+O2', 'input.py')
-        job_list, reaction_dict, species_dict, transition_state_dict, network_dict = load_input_file(path)
+        job_list, reaction_dict, species_dict, transition_state_dict, network_dict, model_chemistry \
+            = load_input_file(path)
 
         self.assertEqual(len(job_list), 1)
 
@@ -230,6 +231,8 @@ def test_load_input_file(self):
         self.assertEqual(len(network_dict), 1)
         self.assertTrue('acetyl + O2' in network_dict)
 
+        self.assertEqual(model_chemistry, '')
+
     def test_process_model_chemistry(self):
         """
         Test processing the model chemistry to derive the sp and freq levels

diff --git a/arkane/main.py b/arkane/main.py
@@ -153,8 +153,8 @@ def load_input_file(self, input_file):
         loaded set of jobs as a list.
         """
         self.input_file = input_file
-        self.job_list, self.reaction_dict, self.species_dict, self.transition_state_dict, self.network_dict = \
-            load_input_file(self.input_file)
+        self.job_list, self.reaction_dict, self.species_dict, self.transition_state_dict, self.network_dict, \
+            self.model_chemistry = load_input_file(self.input_file)
         logging.info('')
         return self.job_list