updated outputs list

nomad-coe · Jun 27, 2024 · 44b93a1 · 44b93a1
1 parent bf7da80
commit 44b93a1
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Showing 2 changed files with 12 additions and 5 deletions.
diff --git a/src/nomad_simulations/schema_packages/outputs.py b/src/nomad_simulations/schema_packages/outputs.py
@@ -45,8 +45,10 @@
     Permittivity,
     XASSpectrum,
     TotalEnergy,
+    KineticEnergy,
+    PotentialEnergy,
     TotalForce,
-    Temperature,
+    Temperature
 )
 
 
@@ -119,6 +121,10 @@ class Outputs(ArchiveSection):
 
     total_energy = SubSection(sub_section=TotalEnergy.m_def, repeats=True)
 
+    kinetic_energy = SubSection(sub_section=KineticEnergy.m_def, repeats=True)
+
+    potential_energy = SubSection(sub_section=PotentialEnergy.m_def, repeats=True)
+
     total_force = SubSection(sub_section=TotalForce.m_def, repeats=True)
 
     temperature = SubSection(sub_section=Temperature.m_def, repeats=True)

diff --git a/src/nomad_simulations/schema_packages/properties/__init__.py b/src/nomad_simulations/schema_packages/properties/__init__.py
@@ -20,12 +20,13 @@
 from .band_structure import ElectronicBandStructure, ElectronicEigenvalues
 from .energies import (
     FermiLevel,
+    BaseEnergy,
+    EnergyContribution,
     TotalEnergy,
-    Energy,
-    ClassicalEnergy,
-    QuantumEnergy,
+    KineticEnergy,
+    PotentialEnergy
 )
-from .forces import TotalForce, Force
+from .forces import BaseForce, ForceContribution, TotalForce
 from .thermodynamics import Temperature, ChemicalPotential
 from .fermi_surface import FermiSurface
 from .hopping_matrix import CrystalFieldSplitting, HoppingMatrix