tst

Author: alongd

arc/job/adapters/ts/linear_test.py

@@ -1083,9 +1083,26 @@ def test_interpolate_1_2_insertion_co(self):
         ts_xyzs_dispatch = interpolate(rxn, weight=0.5)
         self.assertIsNotNone(ts_xyzs_dispatch)
         self.assertEqual(len(ts_xyzs_dispatch), len(ts_xyzs))
-        for ts_xyz in ts_xyzs:
-            print('\n\n***********')
-            print(xyz_to_str(ts_xyz))
+        expected_ts = """C      -0.40644161    0.93028658   -1.13219412
+C       0.06717401    0.01697425    0.00280795
+C       1.47259752    0.42702876    0.45367616
+C       0.06882160   -1.44190079   -0.46444263
+C      -1.12744899    0.15390179    1.55062148
+O      -2.12018333    0.87313919    1.60438214
+H       0.25665086    0.85928946   -2.00150834
+H      -1.41834393    0.66505644   -1.45957610
+H      -0.43147701    1.97894049   -0.81412156
+H       1.48279018    1.45890167    0.82353577
+H       1.83237630   -0.21160269    1.26879518
+H       2.19094503    0.35635213   -0.37050110
+H       0.73390517   -1.58346878   -1.32345883
+H       0.40195890   -2.11601880    0.33323885
+H      -0.93707925   -1.76281070   -0.75913154
+H       0.11567616   -0.67766058    1.34266988"""
+        self.assertTrue(almost_equal_coords(ts_xyzs_dispatch[0], str_to_xyz(expected_ts)))
+        # for ts_xyz in ts_xyzs:
+        #     print('\n\n***********')
+        #     print(xyz_to_str(ts_xyz))
 
     def test_interpolate_1_2_insertion_carbene(self):
         """Test the interpolate_addition() function for 1,2_Insertion_carbene: CH2 + C4H6 <=> C5H8"""
@@ -1285,6 +1302,28 @@ def test_interpolate_1_2_xy_interchange(self):
             self.assertAlmostEqual(d_f_c3, 1.77, delta=0.05, msg=f'F-C3 dist {d_f_c3:.3f}')
             self.assertAlmostEqual(d_f_c1, 1.77, delta=0.05, msg=f'F-C1 dist {d_f_c1:.3f}')
             self.assertAlmostEqual(d_cc, 1.54, delta=0.10, msg=f'C-C dist {d_cc:.3f}')
+        for ts_xyz in ts_xyzs:
+            print('\n\n***********')
+            print(xyz_to_str(ts_xyz))
+        expected_ts = """C      -2.19165340   -1.06342386    0.64288457
+C      -1.10438235   -0.01824702    0.85411769
+O      -0.64883361    1.32151972   -0.33752001
+C       0.13970677   -0.31671404    0.00437792
+F       0.39598914   -0.28189864    1.75537970
+C       1.24160324    0.72514346    0.18806220
+C       2.48523729    0.36649099   -0.61207922
+H      -3.06903964   -0.82895209    1.25533763
+H      -2.53109848   -1.07583207   -0.39863056
+H      -1.83804884   -2.06410142    0.90888898
+H      -0.83109839    0.00685736    1.91457298
+H      -0.75279646    1.33602209   -1.30813747
+H       0.51885825   -1.31951225    0.23044429
+H       0.88976298    1.70723131   -0.14754737
+H       1.50673852    0.80849260    1.24797123
+H       3.26058055    1.12528022   -0.46687147
+H       2.26228063    0.30987172   -1.68227239
+H       2.89130493   -0.59895508   -0.29374226"""
+        self.assertTrue(almost_equal_coords(ts_xyzs[0], str_to_xyz(expected_ts)))
 
     def test_interpolate_1_2_shift_c(self):
         """Test the interpolate_isomerization() function for 1,2_shiftC: CC[C]1C=CC=C1 <=> [CH2]C1(C)C=CC=C1"""
@@ -1349,9 +1388,9 @@ def test_interpolate_1_2_shift_c(self):
                     msg=f'H[{h_idx}] is detached: nearest heavy atom at {nearest_dist:.3f} A\n'
                         f'{xyz_to_str(ts_xyz)}')
         self.assertEqual(len(ts_xyzs), 2)
-        # for ts_xyz in ts_xyzs:
-        #     print('\n\n***********')
-        #     print(xyz_to_str(ts_xyz))
+        for ts_xyz in ts_xyzs:
+            print('\n\n***********')
+            print(xyz_to_str(ts_xyz))
         expected_ts_0 = """C      -0.30959679    0.71818290   -2.43296062
                            C       1.04291313    0.60286397   -0.95092867
                            C      -0.22666985    0.03570512   -0.41369378