expanded thermodynamics

src/nomad_simulations/schema_packages/outputs.py

@@ -350,6 +350,7 @@ class WorkflowOutputs(Outputs):
         """,
     )
 
+    # TODO add this in when we link to nomad-simulations-workflow schema
     # workflow_ref = Quantity(
     #     type=SimulationWorkflow,
     #     description="""

src/nomad_simulations/schema_packages/properties/__init__.py

@@ -24,10 +24,27 @@
     EnergyContribution,
     TotalEnergy,
     KineticEnergy,
-    PotentialEnergy
+    PotentialEnergy,
 )
 from .forces import BaseForce, ForceContribution, TotalForce
-from .thermodynamics import Enthalpy, Entropy, ChemicalPotential, Pressure, Virial, Temperature, Volume, Density, Hessian, HeatCapacityCV, HeatCapacityCP
+from .thermodynamics import (
+    Pressure,
+    Volume,
+    Temperature,
+    HeatAdded,
+    WorkDone,
+    InternalEnergy,
+    Enthalpy,
+    Entropy,
+    GibbsFreeEnergy,
+    HelmholtzFreeEnergy,
+    ChemicalPotential,
+    HeatCapacityCV,
+    HeatCapacityCP,
+    Virial,
+    Density,
+    Hessian,
+)
 from .fermi_surface import FermiSurface
 from .hopping_matrix import CrystalFieldSplitting, HoppingMatrix
 from .permittivity import Permittivity
@@ -38,4 +55,3 @@
     SpectralProfile,
     XASSpectrum,
 )
-

src/nomad_simulations/schema_packages/properties/energies.py

@@ -27,12 +27,16 @@
     from nomad.datamodel.datamodel import EntryArchive
     from structlog.stdlib import BoundLogger
 
-from nomad_simulations.schema_packages.physical_property import PhysicalProperty, PropertyContribution
+from nomad_simulations.schema_packages.physical_property import (
+    PhysicalProperty,
+    PropertyContribution,
+)
 
 ##################
 # Abstract classes
 ##################
 
+
 class BaseEnergy(PhysicalProperty):
     """
     Abstract physical property section describing some energy of a (sub)system.
@@ -49,6 +53,7 @@ class BaseEnergy(PhysicalProperty):
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
+
 class EnergyContribution(BaseEnergy, PropertyContribution):
     """
     Abstract physical property section linking a property contribution to a contribution
@@ -58,10 +63,12 @@ class EnergyContribution(BaseEnergy, PropertyContribution):
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
+
 ####################################
 # List of specific energy properties
 ####################################
 
+
 class FermiLevel(BaseEnergy):
     """
     Physical property section describing the Fermi level, i.e., the energy required to add or extract a charge from a material at zero temperature.
@@ -82,6 +89,7 @@ def __init__(
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
+
 #! The only issue with this structure is that total energy will never be a sum of its contributions,
 #! since kinetic energy lives separately, but I think maybe this is ok?
 class TotalEnergy(BaseEnergy):
@@ -100,7 +108,8 @@ def __init__(
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
-#? Separate quantities for nuclear and electronic KEs?
+
+# ? Separate quantities for nuclear and electronic KEs?
 class KineticEnergy(BaseEnergy):
     """
     Physical property section describing the kinetic energy of a (sub)system.
@@ -109,6 +118,7 @@ class KineticEnergy(BaseEnergy):
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
+
 class PotentialEnergy(BaseEnergy):
     """
     Physical property section describing the potential energy of a (sub)system.
@@ -119,7 +129,7 @@ def normalize(self, archive, logger) -> None:
 
 
 #! I removed all previous contributions associated in some way with terms in the Hamiltonian.
-#? Should the remaining contributions below be incorporated into some sort of workflow results if still relevant?
+# ? Should the remaining contributions below be incorporated into some sort of workflow results if still relevant?
 
 
 # class ZeroTemperatureEnergy(QuantumEnergy):

src/nomad_simulations/schema_packages/properties/forces.py

@@ -37,7 +37,10 @@
 import numpy as np
 
 from nomad.metainfo import Quantity, Section, Context, SubSection
-from nomad_simulations.schema_packages.physical_property import PhysicalProperty, PropertyContribution
+from nomad_simulations.schema_packages.physical_property import (
+    PhysicalProperty,
+    PropertyContribution,
+)
 
 ####################################################
 # Abstract force classes
@@ -47,6 +50,7 @@
 # Abstract classes
 ##################
 
+
 class BaseForce(PhysicalProperty):
     """
     Abstract physical property section describing some force of a (sub)system.
@@ -63,6 +67,7 @@ class BaseForce(PhysicalProperty):
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
+
 class ForceContribution(BaseForce, PropertyContribution):
     """
     Abstract physical property section linking a property contribution to a contribution
@@ -77,6 +82,7 @@ def normalize(self, archive, logger) -> None:
 # List of specific force properties
 ###################################
 
+
 class TotalForce(BaseForce):
     """
     Physical property section describing the total force of a (sub)system.
@@ -93,7 +99,8 @@ def __init__(
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)
 
-#? See questions about corresponding energies
+
+# ? See questions about corresponding energies
 # class FreeForce(Force):
 #     """
 #     Physical property section describing...