tst

Author: alongd

arc/job/adapters/ts/linear_test.py

@@ -1453,6 +1453,21 @@ def test_interpolate_1_2_shift_s(self):
         for ts_xyz in ts_xyzs:
             print('\n\n***********')
             print(xyz_to_str(ts_xyz))
+        expected_ts_0 = """C       1.44144128   -0.30929849   -1.68182421
+S      -0.68240384    0.51368349   -1.51998530
+C       0.06410061    0.15174720    0.02342821
+C       0.05197499   -1.24850121    0.48097363
+C       0.05197499   -1.24850121    1.82436099
+C       0.05197499    0.12210930    2.30808941
+C       0.05459145    0.95790903    1.25605282
+H       2.00298968    0.27514423   -2.41065211
+H       1.93089676   -0.24533601   -0.71000008
+H       1.40418291   -1.35052625   -2.00206875
+H       0.18541928   -2.11126912   -0.14903969
+H       0.04018156   -2.11684556    2.46493812
+H       0.06661891    0.39766615    3.35128611
+H       0.04832973    2.03433889    1.29342045"""
+        self.assertTrue(almost_equal_coords(ts_xyzs[0], str_to_xyz(expected_ts_0)))
 
     def test_interpolate_1_3_insertion_co2(self):
         """Test the interpolate_isomerization() function for 1,3_Insertion_CO2: CC=C(CC)C(C)(C)C(=O)O <=> O=C=O + CC=C(CC)C(C)C"""