diff --git a/src/nomad_simulations/outputs.py b/src/nomad_simulations/outputs.py index db03678c..dae9e87e 100644 --- a/src/nomad_simulations/outputs.py +++ b/src/nomad_simulations/outputs.py @@ -40,6 +40,7 @@ AbsorptionSpectrum, XASSpectrum, Permittivity, + TotalEnergy ) @@ -110,6 +111,8 @@ class Outputs(ArchiveSection): xas_spectra = SubSection(sub_section=XASSpectrum.m_def, repeats=True) + total_energy = SubSection(SubSection=TotalEnergy.m_def, repeats=True) + # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # diff --git a/src/nomad_simulations/properties/__init__.py b/src/nomad_simulations/properties/__init__.py index 3c6194ed..0baae70b 100644 --- a/src/nomad_simulations/properties/__init__.py +++ b/src/nomad_simulations/properties/__init__.py @@ -16,7 +16,7 @@ # See the License for the specific language governing permissions and # limitations under the License. -from .energies import FermiLevel, ChemicalPotential +from .energies import FermiLevel, ChemicalPotential, TotalEnergy from .band_gap import ElectronicBandGap from .spectral_profile import ( SpectralProfile,