ruff

src/nomad_simulations/schema_packages/outputs.py

@@ -48,7 +48,7 @@
     KineticEnergy,
     PotentialEnergy,
     TotalForce,
-    Temperature
+    Temperature,
 )
 
 

src/nomad_simulations/schema_packages/physical_property.py

@@ -327,11 +327,13 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         # Resolve if the physical property `is_derived` or not from another physical property.
         self.is_derived = self._is_derived()
 
+
 class PropertyContribution(PhysicalProperty):
     """
     Abstract physical property section linking a property contribution to a contribution
     from some method.
     """
+
     model_method_ref = Quantity(
         type=ModelMethod,
         description="""

src/nomad_simulations/schema_packages/properties/thermodynamics.py

@@ -248,6 +248,7 @@ def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
 
+# ? I think this may fit better elsewhere
 class Hessian(PhysicalProperty):
     """
     Physical property section describing the Hessian matrix, i.e., 2nd derivatives with respect to geometric (typically particle) displacements,

tests/test_energies.py

@@ -55,6 +55,7 @@ def test_default_quantities(self):
         assert total_energy.name == 'TotalEnergy'
         assert total_energy.rank == []
 
+
 class TestKineticEnergy:
     """
     Test the `KineticEnergy` class defined in `properties/energies.py`.
@@ -70,6 +71,7 @@ def test_default_quantities(self):
         assert kinetic_energy.name == 'KineticEnergy'
         assert kinetic_energy.rank == []
 
+
 class TestPotentialEnergy:
     """
     Test the `PotentialEnergy` class defined in `properties/energies.py`.

tests/test_forces.py

@@ -18,6 +18,7 @@
 
 from nomad_simulations.schema_packages.properties import TotalForce
 
+
 class TestTotalForce:
     """
     Test the `TotalForce` class defined in `properties/forces.py`.

tests/test_thermodynamics.py

@@ -34,6 +34,8 @@
     Density,
     Hessian,
 )
+
+
 class TestPressure:
     """
     Test the `Pressure` class defined in `properties/thermodynamics.py`.
@@ -49,6 +51,7 @@ def test_default_quantities(self):
         assert pressure.name == 'Pressure'
         assert pressure.rank == []
 
+
 class TestVolume:
     """
     Test the `Volume` class defined in `properties/thermodynamics.py`.
@@ -64,6 +67,7 @@ def test_default_quantities(self):
         assert volume.name == 'Volume'
         assert volume.rank == []
 
+
 class TestTemperature:
     """
     Test the `Temperature` class defined in `properties/thermodynamics.py`.
@@ -79,6 +83,7 @@ def test_default_quantities(self):
         assert temperature.name == 'Temperature'
         assert temperature.rank == []
 
+
 class TestHeatAdded:
     """
     Test the `HeatAdded` class defined in `properties/thermodynamics.py`.
@@ -94,6 +99,7 @@ def test_default_quantities(self):
         assert heat_added.name == 'HeatAdded'
         assert heat_added.rank == []
 
+
 class TestWorkDone:
     """
     Test the `WorkDone` class defined in `properties/thermodynamics.py`.
@@ -109,6 +115,7 @@ def test_default_quantities(self):
         assert work_done.name == 'WorkDone'
         assert work_done.rank == []
 
+
 class TestInternalEnergy:
     """
     Test the `InternalEnergy` class defined in `properties/thermodynamics.py`.
@@ -124,6 +131,7 @@ def test_default_quantities(self):
         assert internal_energy.name == 'InternalEnergy'
         assert internal_energy.rank == []
 
+
 class TestEnthalpy:
     """
     Test the `Enthalpy` class defined in `properties/thermodynamics.py`.
@@ -155,6 +163,7 @@ def test_default_quantities(self):
         assert entropy.name == 'Entropy'
         assert entropy.rank == []
 
+
 class TestGibbsFreeEnergy:
     """
     Test the `GibbsFreeEnergy` class defined in `properties/thermodynamics.py`.
@@ -166,10 +175,13 @@ def test_default_quantities(self):
         Test the default quantities assigned when creating an instance of the `GibbsFreeEnergy` class.
         """
         gibbs_free_energy = GibbsFreeEnergy()
-        assert gibbs_free_energy.iri == 'http://fairmat-nfdi.eu/taxonomy/GibbsFreeEnergy'
+        assert (
+            gibbs_free_energy.iri == 'http://fairmat-nfdi.eu/taxonomy/GibbsFreeEnergy'
+        )
         assert gibbs_free_energy.name == 'GibbsFreeEnergy'
         assert gibbs_free_energy.rank == []
 
+
 class TestHelmholtzFreeEnergy:
     """
     Test the `HelmholtzFreeEnergy` class defined in `properties/thermodynamics.py`.
@@ -181,10 +193,14 @@ def test_default_quantities(self):
         Test the default quantities assigned when creating an instance of the `HelmholtzFreeEnergy` class.
         """
         helmholtz_free_energy = HelmholtzFreeEnergy()
-        assert helmholtz_free_energy.iri == 'http://fairmat-nfdi.eu/taxonomy/HelmholtzFreeEnergy'
+        assert (
+            helmholtz_free_energy.iri
+            == 'http://fairmat-nfdi.eu/taxonomy/HelmholtzFreeEnergy'
+        )
         assert helmholtz_free_energy.name == 'HelmholtzFreeEnergy'
         assert helmholtz_free_energy.rank == []
 
+
 class TestChemicalPotential:
     """
     Test the `ChemicalPotential` class defined in `properties/thermodynamics.py`.
@@ -235,6 +251,7 @@ def test_default_quantities(self):
         assert heat_capacity_cp.name == 'HeatCapacityCP'
         assert heat_capacity_cp.rank == []
 
+
 class TestVirial:
     """
     Test the `Virial` class defined in `properties/thermodynamics.py`.
@@ -281,5 +298,3 @@ def test_default_quantities(self):
         assert hessian.iri == 'http://fairmat-nfdi.eu/taxonomy/Hessian'
         assert hessian.name == 'Hessian'
         assert hessian.rank == []
-
-