Fix ruff

nomad-coe · Aug 15, 2024 · a80641f · a80641f · github-actions · Aug 15, 2024
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commit a80641f
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diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -18,6 +18,7 @@
 
 import pytest
 from nomad.datamodel import EntryArchive
+
 from nomad_simulations.schema_packages.variables import Variables
 
 from . import logger
Original file line number	Diff line number	Diff line change
Expand Up		@@ -19,6 +19,7 @@
		from typing import Optional

		import pytest

		from nomad_simulations.schema_packages.properties import FermiSurface


Expand Down
File	Stmts	Miss	Cover	Missing
src/nomad_simulations
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_simulations/schema_packages
__init__.py	14	2	86%	53–55
atoms_state.py	190	21	89%	31–33, 219–222, 246, 301–302, 370–371, 373, 555, 567–568, 629–633, 648–652, 659
general.py	75	7	91%	29–30, 98, 162, 272–273, 283
model_method.py	265	77	71%	28–30, 189–192, 195–202, 294–295, 315, 336–355, 371–397, 400–417, 771, 782, 824–831, 869, 888, 968, 1025, 1100, 1214
model_system.py	261	22	92%	43–45, 512–515, 562–569, 743–744, 965–969, 975–976, 984–985, 990, 1013
numerical_settings.py	263	65	75%	30–32, 164, 234, 236–237, 240–243, 247–248, 255–258, 267–270, 274–277, 279–282, 287–290, 296–299, 470–497, 572, 607–610, 634, 637, 682, 684–687, 691, 695, 742, 746–767, 822–823, 890, 899–901, 904
outputs.py	115	10	91%	27–28, 247–250, 290–293, 318, 320, 357, 376
physical_property.py	102	7	93%	38–40, 220, 349–351
variables.py	65	11	83%	26–28, 116, 139, 159–160, 163, 185, 208, 228
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	26–28, 153–154
band_structure.py	111	22	80%	27–29, 249–282, 295, 302, 338–339, 342
energies.py	42	9	79%	25–27, 54, 75, 100, 121, 137, 152
fermi_surface.py	17	4	76%	25–27, 58
forces.py	22	6	73%	26–28, 55, 75, 98
hopping_matrix.py	29	5	83%	25–27, 75, 110
permittivity.py	48	8	83%	25–27, 115–123
spectral_profile.py	260	128	51%	27–29, 75–78, 113–116, 217–318, 374–386, 411–414, 434, 439–442, 484–520, 544, 591–594, 610–611, 616–622
thermodynamics.py	75	27	64%	25–27, 53, 74, 90, 99, 108, 119, 128, 155, 165, 175, 190–192, 195, 211, 231–233, 236, 252, 272–274, 277
src/nomad_simulations/schema_packages/utils
utils.py	68	14	79%	26–29, 79–88, 97–98, 103, 106
TOTAL	2098	454	78%