[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

aiida_gaussian/calculations/gaussian.py

@@ -171,9 +171,9 @@ def prepare_for_submission(self, folder):
             self.inputs.parameters.get_dict(), pmg_structure
         )
         # for NICS replace X0+ with Bq
-        if "nmr" in self.inputs.parameters.get_dict()['route_parameters']:
+        if "nmr" in self.inputs.parameters.get_dict()["route_parameters"]:
             input_string = input_string.replace("X0+", "Bq")
-            
+
         with open(folder.get_abs_path(self.INPUT_FILE), "w") as out_file:
             out_file.write(input_string)
 

aiida_gaussian/parsers/gaussian.py

@@ -53,7 +53,7 @@ def _parse_log(self, log_file_string, inputs):
             return self.exit_codes.ERROR_OUTPUT_PARSING
 
         property_dict.update(self._parse_electron_numbers(log_file_string))
-        
+
         # set output nodes
         self.out("output_parameters", Dict(dict=property_dict))
 
@@ -78,7 +78,7 @@ def _parse_electron_numbers(self, log_file_string):
             return {"num_electrons": [int(e) for e in find_el.groups()]}
         else:
             return {}
-            
+
     def _parse_log_cclib(self, log_file_string):
 
         data = cclib.io.ccread(io.StringIO(log_file_string))
@@ -178,7 +178,7 @@ def _parse_log(self, log_file_string, inputs):
             return self.exit_codes.ERROR_OUTPUT_PARSING
         # parse nics
         property_dict.update(self._parse_nics(log_file_string))
-        
+
         property_dict.update(self._parse_electron_numbers(log_file_string))
 
         # Add spin expectations in property_dict
@@ -200,7 +200,8 @@ def _parse_log(self, log_file_string, inputs):
             return exit_code
 
         return None
-    def _parse_nics(self,log_file_string):
+
+    def _parse_nics(self, log_file_string):
 
         sigma = []
 
@@ -222,8 +223,8 @@ def extract_values(line):
                 i_line += 1
         if len(sigma) == 0:
             return {}
-        return {'nics':np.array(sigma)}
-    
+        return {"nics": np.array(sigma)}
+
     def _parse_log_spin_exp(self, log_file_string):
         """Parse spin expectation values"""