Handle thermo comment with newline through group name

Sometimes chemkin writes a thermo comment with a newline splitting the group name. Then extract_source_from_comments fails to get the group. This commit removes the newline and splits up the comment by spaces when extracting the groups from the comment. It also adds a test.

Author: sevyharris

rmgpy/data/thermo.py

@@ -2750,7 +2750,8 @@ def extract_source_from_comments(self, species):
 
         comment = comment.replace(' + ', ' +')
         comment = comment.replace(' - ', ' -')
-        tokens = comment.split()
+        whole_comment = comment.replace('\n', '')
+        tokens = whole_comment.split(' ')
 
         groups = {}
         group_types = list(self.groups.keys())

test/rmgpy/data/thermoTest.py

@@ -529,6 +529,23 @@ def test_parse_thermo_comments(self):
         assert source["GAV"]["ring"][0][1] == -1  # the weight of benzene contribution should be -1
         assert source["GAV"]["group"][0][1] == 2  # weight of the group(Cs-CsCsHH) conbtribution should be 2
 
+        # check extract source from comment with newline through group name
+        newline_sp = Species(smiles="[O]OC(C#N)(C)C")
+        newline_sp.thermo = NASA()
+        newline_sp.thermo.comment = 'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(N3t-(Cs)Ct) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsHHH) + group(Cs-\nCsHHH) + group(Ct-N3tCs) + radical(C3COOJ)'
+        source = self.database.extract_source_from_comments(newline_sp)
+        assert "GAV" in source
+        assert source['GAV']['group'][0][0].label == "O2s-OsCs"
+        assert source['GAV']['group'][1][0].label == "O2s-OsH"
+        assert source['GAV']['group'][2][0].label == "N3t-(Cs)Ct"
+        assert source['GAV']['group'][3][0].label == "Cs-(Cds-Cds)CsCsOs"
+        assert source['GAV']['group'][4][0].label == "Cs-CsHHH"
+        assert source['GAV']['group'][5][0].label == "Ct-N3tCs"
+        assert source["GAV"]["radical"][0][0].label == "C3COOJ"
+        assert source["GAV"]["radical"][0][1] == 1
+        assert all(source['GAV']['group'][x][1] == 1 for x in [0, 1, 2, 3, 5])
+        assert source['GAV']['group'][4][1] == 2
+
     def test_species_thermo_generation_hbi_library(self):
         """Test thermo generation for species objects for HBI correction on library value.