Tests: Parse Gaussian standard orientation

and identify Gaussian log files
ReactionMechanismGenerator · Oct 14, 2024 · f05c33e · f05c33e
1 parent e9d781f
commit f05c33e
Showing 1 changed file with 10 additions and 0 deletions.
diff --git a/arc/parser_test.py b/arc/parser_test.py
@@ -383,6 +383,14 @@ def test_parse_geometry(self):
                           'coords': ((0.0, 0.0, 1.0), (0.0, 0.0, 0.0), (1.0, 0.0, 0.0))}
         self.assertTrue(almost_equal_coords(xyz_4, expected_xyz_4))
 
+        path_5 = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH3+H=NH2+H2.out')
+        xyz_5 = parser.parse_geometry(path=path_5)
+        expected_xyz_5 = {'symbols': ('N', 'H', 'H', 'H', 'H'), 'isotopes': (14, 1, 1, 1, 1),
+                          'coords': ((-0.0, 0.317177, 0.0), (-0.624513, 0.203027, 0.807493),
+                                     (-0.624513, 0.203027, -0.807493), (0.59, -0.871703, -0.0),
+                                     (0.659027, -1.754591, -0.0))}
+        self.assertTrue(almost_equal_coords(xyz_5, expected_xyz_5))
+
     def test_parse_trajectory(self):
         """Test parsing trajectories"""
         path = os.path.join(ARC_PATH, 'arc', 'testing', 'xyz', 'scan_optim.xyz')
@@ -488,6 +496,8 @@ def test_identify_ess(self):
         self.assertEqual(ess, 'xtb')
         ess = parser.identify_ess(os.path.join(ARC_PATH, 'arc', 'testing', 'mockter.yml'))
         self.assertEqual(ess, 'mockter')
+        ess = parser.identify_ess(os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH3+H=NH2+H2.out'))
+        self.assertEqual(ess, 'gaussian')
 
     def test_parse_zpe(self):
         """Test the parse_zpe() function for parsing zero point energies"""