diff --git a/src/nomad_simulations/schema_packages/utils/utils.py b/src/nomad_simulations/schema_packages/utils/utils.py index 2e246a4e..ac5ee561 100644 --- a/src/nomad_simulations/schema_packages/utils/utils.py +++ b/src/nomad_simulations/schema_packages/utils/utils.py @@ -112,7 +112,8 @@ def multiplicity(self): @property def degeneracy(self): return factorial(int(self.multiplicity)) / ( - factorial(int(self.multiplicity - self.occupation)) * factorial(self.occupation) + factorial(int(self.multiplicity - self.occupation)) + * factorial(self.occupation) ) diff --git a/tests/conftest.py b/tests/conftest.py index c4a5a798..097298c2 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -23,6 +23,7 @@ import pytest from nomad.datamodel import EntryArchive from nomad.units import ureg + from nomad_simulations.schema_packages.atoms_state import AtomsState, OrbitalsState from nomad_simulations.schema_packages.general import Simulation from nomad_simulations.schema_packages.model_method import ModelMethod diff --git a/tests/test_atoms_state.py b/tests/test_atoms_state.py index 65a1e3d0..dd2aa70c 100644 --- a/tests/test_atoms_state.py +++ b/tests/test_atoms_state.py @@ -22,6 +22,7 @@ import pytest from nomad.datamodel import EntryArchive from nomad.units import ureg + from nomad_simulations.schema_packages.atoms_state import ( AtomsState, CoreHole, diff --git a/tests/test_band_gap.py b/tests/test_band_gap.py index b47abe1b..8d8a6b53 100644 --- a/tests/test_band_gap.py +++ b/tests/test_band_gap.py @@ -22,6 +22,7 @@ import pytest from nomad.datamodel import EntryArchive from nomad.units import ureg + from nomad_simulations.schema_packages.properties import ElectronicBandGap from nomad_simulations.schema_packages.variables import Temperature diff --git a/tests/test_band_structure.py b/tests/test_band_structure.py index 4dd72ecd..1e81aab5 100644 --- a/tests/test_band_structure.py +++ b/tests/test_band_structure.py @@ -21,6 +21,7 @@ import numpy as np import pytest from nomad.datamodel import EntryArchive + from nomad_simulations.schema_packages.properties import ElectronicEigenvalues from . import logger diff --git a/tests/test_fermi_surface.py b/tests/test_fermi_surface.py index dde4ce1f..05c7206b 100644 --- a/tests/test_fermi_surface.py +++ b/tests/test_fermi_surface.py @@ -19,6 +19,7 @@ from typing import Optional import pytest + from nomad_simulations.schema_packages.properties import FermiSurface diff --git a/tests/test_general.py b/tests/test_general.py index e722e03e..06a360c9 100644 --- a/tests/test_general.py +++ b/tests/test_general.py @@ -19,6 +19,7 @@ import numpy as np import pytest from nomad.datamodel import EntryArchive + from nomad_simulations.schema_packages.general import Simulation from nomad_simulations.schema_packages.model_system import ( AtomicCell, diff --git a/tests/test_hopping_matrix.py b/tests/test_hopping_matrix.py index cfe6ada2..b7cf43d7 100644 --- a/tests/test_hopping_matrix.py +++ b/tests/test_hopping_matrix.py @@ -19,6 +19,7 @@ from typing import Optional import pytest + from nomad_simulations.schema_packages.properties import ( CrystalFieldSplitting, HoppingMatrix, diff --git a/tests/test_model_method.py b/tests/test_model_method.py index b66c5e25..7e51e22d 100644 --- a/tests/test_model_method.py +++ b/tests/test_model_method.py @@ -20,6 +20,7 @@ import pytest from nomad.datamodel import EntryArchive + from nomad_simulations.schema_packages.atoms_state import AtomsState, OrbitalsState from nomad_simulations.schema_packages.general import Simulation from nomad_simulations.schema_packages.model_method import ( diff --git a/tests/test_model_system.py b/tests/test_model_system.py index ecb67a76..6ead47e8 100644 --- a/tests/test_model_system.py +++ b/tests/test_model_system.py @@ -21,6 +21,7 @@ import numpy as np import pytest from nomad.datamodel import EntryArchive + from nomad_simulations.schema_packages.model_system import ( ChemicalFormula, ModelSystem, diff --git a/tests/test_numerical_settings.py b/tests/test_numerical_settings.py index aab071ce..70ab30da 100644 --- a/tests/test_numerical_settings.py +++ b/tests/test_numerical_settings.py @@ -22,6 +22,7 @@ import pytest from nomad.datamodel import EntryArchive from nomad.units import ureg + from nomad_simulations.schema_packages.numerical_settings import ( KLinePath, KMesh, diff --git a/tests/test_outputs.py b/tests/test_outputs.py index 671e060a..9aaee9c4 100644 --- a/tests/test_outputs.py +++ b/tests/test_outputs.py @@ -20,6 +20,7 @@ import pytest from nomad.datamodel import EntryArchive + from nomad_simulations.schema_packages.model_method import ModelMethod from nomad_simulations.schema_packages.model_system import ModelSystem from nomad_simulations.schema_packages.numerical_settings import SelfConsistency diff --git a/tests/test_permittivity.py b/tests/test_permittivity.py index 9cb58fbc..f6955f97 100644 --- a/tests/test_permittivity.py +++ b/tests/test_permittivity.py @@ -20,6 +20,7 @@ import numpy as np import pytest + from nomad_simulations.schema_packages.properties import Permittivity from nomad_simulations.schema_packages.variables import Frequency, KMesh, Variables diff --git a/tests/test_physical_properties.py b/tests/test_physical_properties.py index 12191221..b9e9e1bf 100644 --- a/tests/test_physical_properties.py +++ b/tests/test_physical_properties.py @@ -23,6 +23,7 @@ from nomad.datamodel import EntryArchive from nomad.metainfo import Quantity from nomad.units import ureg + from nomad_simulations.schema_packages.physical_property import ( PhysicalProperty, validate_quantity_wrt_value, diff --git a/tests/test_spectral_profile.py b/tests/test_spectral_profile.py index 003bd029..4184bbb7 100644 --- a/tests/test_spectral_profile.py +++ b/tests/test_spectral_profile.py @@ -22,6 +22,7 @@ import pytest from nomad.datamodel import EntryArchive from nomad.units import ureg + from nomad_simulations.schema_packages.atoms_state import AtomsState from nomad_simulations.schema_packages.general import Simulation from nomad_simulations.schema_packages.model_system import AtomicCell, ModelSystem diff --git a/tests/test_utils.py b/tests/test_utils.py index 8cf7512a..3d3e69cf 100644 --- a/tests/test_utils.py +++ b/tests/test_utils.py @@ -17,6 +17,7 @@ # import pytest + from nomad_simulations.schema_packages.model_system import ( AtomicCell, ModelSystem, diff --git a/tests/test_variables.py b/tests/test_variables.py index 2fd63a00..c64faf91 100644 --- a/tests/test_variables.py +++ b/tests/test_variables.py @@ -18,6 +18,7 @@ import pytest from nomad.datamodel import EntryArchive + from nomad_simulations.schema_packages.variables import Variables from . import logger