Apply ruff

Author: ndaelman-hu

src/nomad_simulations/schema_packages/physical_property.py

@@ -130,14 +130,17 @@ def _is_contribution(self) -> bool:
         """
         Determines if this instance is a contribution by checking if it's contained
         in a parent's contributions list.
-        
+
         Returns:
             (bool): True if this instance is a contribution, False otherwise.
         """
         if hasattr(self, 'm_parent') and self.m_parent:
             parent_section = self.m_parent
             # If parent has contributions containing this instance, we are a contribution
-            if hasattr(parent_section, 'contributions') and parent_section.contributions:
+            if (
+                hasattr(parent_section, 'contributions')
+                and parent_section.contributions
+            ):
                 if self in parent_section.contributions:
                     return True
         return False
@@ -147,20 +150,20 @@ def _validate_contributions_structure(self, logger) -> bool:
         Validates that contributions do not contain nested contributions.
         This prevents recursive contribution structures which are not intended.
         Only runs for top-level PhysicalProperty instances, not for contributions themselves.
-        
+
         Args:
             logger: Logger instance for error reporting.
-        
+
         Returns:
             (bool): True if validation passes, False if nested contributions are found.
         """
         # Skip validation for contribution instances
         if self._is_contribution():
             return True
-        
+
         if not self.contributions:
             return True
-            
+
         has_nested_contributions = False
         for i, contribution in enumerate(self.contributions):
             if hasattr(contribution, 'contributions') and contribution.contributions:
@@ -169,30 +172,30 @@ def _validate_contributions_structure(self, logger) -> bool:
                     'Contributions should not have their own contributions subsection populated.'
                 )
                 has_nested_contributions = True
-        
+
         return not has_nested_contributions
 
     def _validate_contribution_type(self, logger) -> bool:
         """
         Validates that contribution_type is only set for contribution instances
         and is not set for top-level PhysicalProperty instances.
-        
+
         Args:
             logger: Logger instance for error reporting.
-        
+
         Returns:
             (bool): True if validation passes, False if contribution_type is incorrectly set.
         """
         is_contribution = self._is_contribution()
-        
+
         # Check for incorrect usage
         if not is_contribution and self.contribution_type is not None:
             logger.error(
                 f'{self.__class__.__name__} has contribution_type set but is not a contribution. '
                 'contribution_type should only be set for instances in the contributions subsection.'
             )
             return False
-            
+
         return True
 
     def plot(self, **kwargs) -> list[PlotlyFigure]:

src/nomad_simulations/schema_packages/properties/thermodynamics.py

@@ -130,12 +130,12 @@ class HelmholtzFreeEnergy(BaseEnergy):
 class ChemicalPotential(BaseEnergy):
     """
     Free energy cost of adding or extracting a particle from a thermodynamic system.
-    
+
     At finite temperature, the chemical potential determines the equilibrium condition
     for particle exchange between different phases or subsystems. It can be defined
     as the partial derivative of the internal energy with respect to particle number
-    at constant entropy and volume, or equivalently as the partial derivative of 
-    the Gibbs free energy with respect to particle number at constant temperature 
+    at constant entropy and volume, or equivalently as the partial derivative of
+    the Gibbs free energy with respect to particle number at constant temperature
     and pressure.
     """
 

tests/test_physical_properties.py

@@ -100,7 +100,9 @@ def test_plotting_and_contributions(self):
             (DummyPhysicalProperty, 'DummyPhysicalProperty'),
         ],
     )
-    def test_name_setting_during_normalization(self, instantiator: callable, reference: str):
+    def test_name_setting_during_normalization(
+        self, instantiator: callable, reference: str
+    ):
         """
         Test that the name is set during normalization for PhysicalProperty.
         """
@@ -110,37 +112,43 @@ def test_name_setting_during_normalization(self, instantiator: callable, referen
 
     @pytest.mark.parametrize(
         'has_nested_contributions, log_ref',
-        [
-            (True, True),
-            (False, False)
-        ],
+        [(True, True), (False, False)],
     )
-    def test_contributions_validation(self, caplog, has_nested_contributions: bool, log_ref: bool):
+    def test_contributions_validation(
+        self, caplog, has_nested_contributions: bool, log_ref: bool
+    ):
         """
         Test contributions validation during normalization.
-        
+
         Args:
             has_nested_contributions: Whether to create nested contribution structure
             log_ref: Whether validation error should be logged
         """
         main_property = DummyPhysicalProperty(source='simulation', name='main')
-        
+
         if has_nested_contributions:
-            nested_contribution = DummyPhysicalProperty(source='analysis', name='nested')
-            contribution_with_nested = DummyPhysicalProperty(source='analysis', name='parent_contribution')
+            nested_contribution = DummyPhysicalProperty(
+                source='analysis', name='nested'
+            )
+            contribution_with_nested = DummyPhysicalProperty(
+                source='analysis', name='parent_contribution'
+            )
             contribution_with_nested.contributions = [nested_contribution]
             main_property.contributions = [contribution_with_nested]
         else:
             contribution1 = DummyPhysicalProperty(source='analysis', name='contrib1')
             contribution2 = DummyPhysicalProperty(source='analysis', name='contrib2')
             main_property.contributions = [contribution1, contribution2]
-        
+
         with caplog.at_level('ERROR'):
             main_property.normalize(EntryArchive(), logger)
-        
-        has_nested_error = any('nested contributions' in record.message.lower() for record in caplog.records)
+
+        has_nested_error = any(
+            'nested contributions' in record.message.lower()
+            for record in caplog.records
+        )
         assert has_nested_error == log_ref
-        
+
         if log_ref:
             assert any('Contribution 0' in record.message for record in caplog.records)
 
@@ -153,11 +161,16 @@ def test_contributions_validation(self, caplog, has_nested_contributions: bool,
             (True, True, True),
         ],
     )
-    def test_contribution_type_validation(self, caplog, set_contribution_type_on_main: bool, 
-                                        set_contribution_type_on_contrib: bool, log_ref: bool):
+    def test_contribution_type_validation(
+        self,
+        caplog,
+        set_contribution_type_on_main: bool,
+        set_contribution_type_on_contrib: bool,
+        log_ref: bool,
+    ):
         """
         Test contribution_type validation during normalization.
-        
+
         Args:
             set_contribution_type_on_main: Whether to set contribution_type on main property
             set_contribution_type_on_contrib: Whether to set contribution_type on contribution
@@ -166,18 +179,20 @@ def test_contribution_type_validation(self, caplog, set_contribution_type_on_mai
         main_property = DummyPhysicalProperty(source='simulation', name='main')
         if set_contribution_type_on_main:
             main_property.contribution_type = 'invalid_main_type'
-        
+
         contribution = DummyPhysicalProperty(source='analysis', name='contrib')
         if set_contribution_type_on_contrib:
             contribution.contribution_type = 'valid_contrib_type'
-        
+
         main_property.contributions = [contribution]
-        
+
         with caplog.at_level('ERROR'):
             main_property.normalize(EntryArchive(), logger)
-        
-        has_contrib_type_error = any('contribution_type set but is not a contribution' in record.message.lower() 
-                                   for record in caplog.records)
+
+        has_contrib_type_error = any(
+            'contribution_type set but is not a contribution' in record.message.lower()
+            for record in caplog.records
+        )
         assert has_contrib_type_error == log_ref
 
     def test_is_contribution_method(self):
@@ -186,11 +201,11 @@ def test_is_contribution_method(self):
         """
         main_property = DummyPhysicalProperty(source='simulation', name='main')
         contribution = DummyPhysicalProperty(source='analysis', name='contrib')
-        
+
         assert not main_property._is_contribution()
         assert not contribution._is_contribution()
-        
+
         main_property.contributions = [contribution]
         main_property.normalize(EntryArchive(), logger)
-    
+
         assert not main_property._is_contribution()