Merge pull request #404 from ReactionMechanismGenerator/scan_load_bugfix

BugFix: Return Angles = None if ZeroDivisionError when parsing scan log

arc/parser.py

@@ -291,7 +291,7 @@ def parse_1d_scan_energies(path: str) -> Tuple[Optional[List[float]], Optional[L
         energies, angles = log.load_scan_energies()
         energies *= 0.001  # convert to kJ/mol
         angles *= 180 / np.pi  # convert to degrees
-    except (LogError, NotImplementedError):
+    except (LogError, NotImplementedError, ZeroDivisionError):
         logger.warning(f'Could not read energies from {path}')
         energies, angles = None, None
     return energies, angles

arc/parserTest.py

@@ -273,6 +273,11 @@ def test_parse_1d_scan_energies(self):
         np.testing.assert_almost_equal(energies, expected_energies)
         np.testing.assert_almost_equal(angles, expected_angles)
 
+        path2 = os.path.join(arc_path, 'arc', 'testing', 'rotor_scans', 'scan_1d_curvilinear_error.out')
+        energies_2, angles_2 = parser.parse_1d_scan_energies(path=path2)
+        self.assertEqual(energies_2, None)
+        self.assertEqual(angles_2, None)
+
     def test_parse_nd_scan_energies(self):
         """Test parsing an ND scan output file"""
         path1 = os.path.join(arc_path, 'arc', 'testing', 'rotor_scans', 'scan_2D_relaxed_OCdOO.log')

arc/scheduler.py

@@ -2400,7 +2400,7 @@ def check_scan_job(self, label: str, job: Job) -> None:
         self.species_dict[label].rotors_dict[i]['invalidation_reason'] = invalidation_reason
 
         # If energies were obtained, draw the scan curve
-        if len(energies):
+        if energies is not None and len(energies):
             folder_name = 'rxns' if job.is_ts else 'Species'
             rotor_path = os.path.join(self.project_directory, 'output', folder_name, job.species_name, 'rotors')
             plotter.plot_1d_rotor_scan(angles=angles,