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Author: ss0832

multioptpy/Calculator/ase_calculation_tools.py

@@ -277,7 +277,7 @@ def calculate(self, file_directory, optimize_num, pre_total_velocity, config):
         hess_count = 0
 
         for num, input_file in enumerate(file_list):
-            if True:#try:
+            try:
                 print(f"Processing file: {input_file}")
                 positions, element_list, electric_charge_and_multiplicity = xyz2list(input_file, None)
                 positions = np.array(positions, dtype="float64")
@@ -324,11 +324,11 @@ def calculate(self, file_directory, optimize_num, pre_total_velocity, config):
                     np.save(os.path.join(config.NEB_FOLDER_DIRECTORY, f"tmp_hessian_{hess_count}.npy"), exact_hess)
                     hess_count += 1
 
-            #except Exception as error:
-            #    print(f"Error: {error}")
-            #    print("This molecule could not be optimized.")
-            #    if optimize_num != 0:
-            #        delete_pre_total_velocity.append(num)
+            except Exception as error:
+                print(f"Error: {error}")
+                print("This molecule could not be optimized.")
+                if optimize_num != 0:
+                    delete_pre_total_velocity.append(num)
 
         try:
             if config.save_pict: