initial thoughts

src/nomad_simulations/outputs_JFR_temp.py

@@ -69,6 +69,15 @@
 
 from .model_system import ModelSystem
 
+class ScalarProperty(BaseProperty):
+    """
+    Generic section containing the values and information for any scalar property.
+    """
+
+    def normalize(self, archive, logger) -> None:
+        super().normalize(archive, logger)
+
+        # TODO check that all variable and bin quantities are None
 
 class AtomicProperty(BaseProperty):
     """
@@ -172,8 +181,6 @@ class EnergyEntry(Atomic):
     Section describing a type of energy or a contribution to the total energy.
     """
 
-    m_def = Section(validate=False)
-
     reference = Quantity(
         type=np.dtype(np.float64),
         shape=[],
@@ -260,13 +267,11 @@ class EnergyEntry(Atomic):
     )
 
 
-class Energy(MSection):
+class Energy(ArchiveSection):
     """
     Section containing all energy types and contributions.
     """
 
-    m_def = Section(validate=False)
-
     total = SubSection(
         sub_section=EnergyEntry.m_def,
         categories=[FastAccess],
@@ -580,7 +585,6 @@ class Energy(MSection):
         """,
     )
 
-
 class ForcesEntry(Atomic):
     """
     Section describing a contribution to or type of atomic forces.
@@ -996,23 +1000,34 @@ class MultipolesEntry(Atomic):
     orbital_projected = SubSection(sub_section=MultipolesValues.m_def, repeats=True)
 
 
-# TODO remove this section
-class Thermodynamics(MSection):
+class Enthalpy(ScalarProperty):
     """
-    Section containing results related to a thermodynamics calculation.
+    Section containing the enthalpy (i.e. energy_total + pressure * volume.) of a (sub)system.
     """
 
-    m_def = Section(validate=False)
+    value = Quantity(
+        type=np.float64,
+        unit='joule',
+    )
 
-    enthalpy = Quantity(
-        type=np.dtype(np.float64),
-        shape=[],
+    def normalize(self, archive, logger) -> None:
+        super().normalize(archive, logger)
+        self.value_unit = 'joule'
+
+class Entropy(ScalarProperty):
+    """
+    Section containing the entropy of a (sub)system.
+    """
+
+    value = Quantity(
+        type=np.float64,
         unit='joule',
-        description="""
-        Value of the calculated enthalpy per cell i.e. energy_total + pressure * volume.
-        """,
     )
 
+    def normalize(self, archive, logger) -> None:
+        super().normalize(archive, logger)
+        self.value_unit = 'joule'
+
     entropy = Quantity(
         type=np.dtype(np.float64),
         shape=[],

src/nomad_simulations/property.py

@@ -191,6 +191,8 @@ def __init__(self, *args, **kwargs):
         """,
     )
 
+    # TODO Add value_per_particle?
+
     system_ref = Quantity(
         type=Reference(ModelSystem.m_def),
         shape=[1],