Fix tests given new parsing and features

Author: samblau

atomate/qchem/firetasks/tests/test_run_calc.py

@@ -543,10 +543,14 @@ def test_RunQChemFake(self):
         ).data
         this_out = QCOutput("mol.qout").data
         for key in ref_out:
-            try:
-                self.assertEqual(ref_out[key], this_out[key])
-            except ValueError:
-                np.testing.assert_array_equal(ref_out[key], this_out[key])
+            if key == "dipoles":
+                self.assertEqual(ref_out[key]["total"], this_out[key]["total"])
+                np.testing.assert_array_equal(ref_out[key]["dipole"], this_out[key]["dipole"])
+            else:
+                try:
+                    self.assertEqual(ref_out[key], this_out[key])
+                except ValueError:
+                    np.testing.assert_array_equal(ref_out[key], this_out[key])
         for filename in os.listdir(
             os.path.join(module_dir, "..", "..", "test_files", "real_run")
         ):

atomate/qchem/fireworks/tests/test_core.py

@@ -454,6 +454,7 @@ def test_FrequencyFlatteningOptimizeFW_defaults(self):
                 qchem_input_set="OptSet",
                 input_file="mol.qin",
                 qchem_input_params={},
+                prev_hess=None,
             ).as_dict(),
         )
         self.assertEqual(
@@ -470,6 +471,7 @@ def test_FrequencyFlatteningOptimizeFW_defaults(self):
                 linked=True,
                 freq_before_opt=False,
                 max_errors=20,
+                save_scratch=True,
             ).as_dict(),
         )
         self.assertEqual(
@@ -478,6 +480,7 @@ def test_FrequencyFlatteningOptimizeFW_defaults(self):
                 db_file=None,
                 input_file="mol.qin",
                 output_file="mol.qout",
+                parse_hess_file=True,
                 additional_fields={
                     "task_label": "frequency flattening structure optimization",
                     "special_run_type": "frequency_flattener",
@@ -536,6 +539,7 @@ def test_FrequencyFlatteningOptimizeFW_not_defaults(self):
                 linked=False,
                 freq_before_opt=True,
                 max_errors=20,
+                save_scratch=True,
             ).as_dict(),
         )
         self.assertEqual(
@@ -544,6 +548,7 @@ def test_FrequencyFlatteningOptimizeFW_not_defaults(self):
                 db_file=db_file,
                 input_file="mol.qin",
                 output_file="mol.qout",
+                parse_hess_file=True,
                 additional_fields={
                     "task_label": "special frequency flattening structure optimization",
                     "special_run_type": "frequency_flattener",