some missing tracking

src/nomad_simulations/outputs.py

@@ -43,6 +43,7 @@
     Permittivity,
     TotalEnergy,
     TotalForce,
+    Temperature
 )
 
 
@@ -117,6 +118,7 @@ class Outputs(ArchiveSection):
 
     total_force = SubSection(sub_section=TotalForce.m_def, repeats=True)
 
+    temperature = SubSection(sub_section=Temperature.m_def, repeats=True)
     # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #
     # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #
 

src/nomad_simulations/properties/__init__.py

@@ -25,6 +25,7 @@
     QuantumEnergy,
 )
 from .forces import TotalForce, Force
+from .thermodynamics import Temperature
 from .band_gap import ElectronicBandGap
 from .spectral_profile import (
     SpectralProfile,

src/nomad_simulations/properties/thermodynamics.py

@@ -36,19 +36,19 @@
 
 import numpy as np
 from nomad.metainfo import Quantity, SubSection, MEnum
-from .physical_property import PhysicalProperty
+from nomad_simulations.physical_property import PhysicalProperty
 
 
 class Enthalpy(PhysicalProperty):
     """
-    Section containing the enthalpy (i.e. energy_total + pressure * volume.) of a (sub)system.
+    Physical property section describing the enthalpy (i.e. energy_total + pressure * volume.) of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='joule',
         description="""
-        Value of the enthalpy.
+        The value of the enthalpy.
         """,
     )
 
@@ -58,14 +58,14 @@ def normalize(self, archive, logger) -> None:
 
 class Entropy(PhysicalProperty):
     """
-    Section containing the entropy of a (sub)system.
+    Physical property section describing the entropy of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='joule / kelvin',
         description="""
-        Value of the entropy.
+        The value of the entropy.
         """,
     )
 
@@ -75,14 +75,14 @@ def normalize(self, archive, logger) -> None:
 
 class ChemicalPotential(PhysicalProperty):
     """
-    Section containing the chemical potential of a (sub)system.
+    Physical property section describing the chemical potential of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='joule',
         description="""
-        Value of the chemical potential.
+        The value of the chemical potential.
         """,
     )
 
@@ -92,14 +92,14 @@ def normalize(self, archive, logger) -> None:
 
 class Pressure(PhysicalProperty):
     """
-    Section containing the pressure of a (sub)system.
+    Physical property section describing the pressure of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='pascal',
         description="""
-        Value of the pressure.
+        The value of the pressure.
         """,
     )
 
@@ -109,14 +109,14 @@ def normalize(self, archive, logger) -> None:
 
 class Virial(PhysicalProperty):
     """
-    Section containing the virial (cross product between positions and forces) of a (sub)system.
+    Physical property section describing the virial (cross product between positions and forces) of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='joule',
         description="""
-        Value of the pressure.
+        The value of the virial.
         """,
     )
 
@@ -126,14 +126,14 @@ def normalize(self, archive, logger) -> None:
 
 class Temperature(PhysicalProperty):
     """
-    Section containing the temperature of a (sub)system.
+    Physical property section describing the temperature of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='kelvin',
         description="""
-        Value of the pressure.
+        The value of the temperature.
         """,
     )
 
@@ -143,14 +143,14 @@ def normalize(self, archive, logger) -> None:
 
 class Volume(PhysicalProperty):
     """
-    Section containing the volume of a (sub)system.
+    Physical property section describing the volume of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='m ** 3',
         description="""
-        Value of the volume.
+        The value of the volume.
         """,
     )
 
@@ -160,14 +160,14 @@ def normalize(self, archive, logger) -> None:
 
 class Density(PhysicalProperty):
     """
-    Section containing the density of a (sub)system.
+    Physical property section describing the density of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='kg / m ** 3',
         description="""
-        Value of the density.
+        The value of the density.
         """,
     )
 
@@ -179,15 +179,15 @@ def normalize(self, archive, logger) -> None:
 # ? Naming specific to Potential Energy?
 class Hessian(PhysicalProperty):
     """
-    Section containing the Hessian matrix, i.e., 2nd derivatives with respect to geometric (typically particle) displacements,
+    Physical property section describing the Hessian matrix, i.e., 2nd derivatives with respect to geometric (typically particle) displacements,
     of the potential energy of a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='joule / m ** 2',
         description="""
-        Value of the Hessian.
+        The value of the Hessian.
         """,
     )
 
@@ -197,28 +197,28 @@ def normalize(self, archive, logger) -> None:
 
 class HeatCapacityCV(PhysicalProperty):
     """
-    Section containing the heat capacity at constant volume for a (sub)system.
+    Physical property section describing the heat capacity at constant volume for a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='joule / kelvin',
         description="""
-        Value of the heat capacity.
+        The value of the heat capacity.
         """,
     )
 
 
 class HeatCapacityCP(PhysicalProperty):
     """
-    Section containing the heat capacity at constant volume for a (sub)system.
+    Physical property section describing the heat capacity at constant volume for a (sub)system.
     """
 
     value = Quantity(
         type=np.float64,
         unit='joule / kelvin',
         description="""
-        Value of the heat capacity.
+        The value of the heat capacity.
         """,
     )