Deleted dumb fixtures

Moved logger to tests/__init__.py

tests/__init__.py

@@ -0,0 +1,22 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+import logging
+
+
+logger = logging.getLogger(__name__)

tests/test_atoms_state.py

@@ -18,10 +18,11 @@
 
 import pytest
 import numpy as np
-import logging
 
 from nomad.units import ureg
 
+from . import logger
+
 from nomad_simulations.atoms_state import (
     OrbitalsState,
     CoreHole,
@@ -35,8 +36,6 @@ class TestOrbitalsState:
     Test the `OrbitalsState` class defined in atoms_state.py.
     """
 
-    logger = logging.getLogger(__name__)
-
     @staticmethod
     def add_quantum_numbers(orbital_state, quantum_name, quantum_type, value) -> None:
         """Adds quantum numbers to the `OrbitalsState` section."""
@@ -55,10 +54,6 @@ def add_state(
         orbital_state.j_quantum_number = j_number
         orbital_state.mj_quantum_number = mj_number
 
-    @pytest.fixture(autouse=True)
-    def orbital_state(self) -> OrbitalsState:
-        return OrbitalsState(n_quantum_number=2)
-
     @pytest.mark.parametrize(
         'number, values, results',
         [
@@ -69,15 +64,16 @@ def orbital_state(self) -> OrbitalsState:
             ('ms_quantum_number', [0, 10, -0.5, 0.5], [False, False, True, True]),
         ],
     )
-    def test_check_quantum_numbers(self, orbital_state, number, values, results):
+    def test_check_quantum_numbers(self, number, values, results):
         """
         Test the quantum number check for the `OrbitalsState` section.
         """
+        orbital_state = OrbitalsState(n_quantum_number=2)
         for val, res in zip(values, results):
             if number == 'ml_quantum_number':
                 orbital_state.l_quantum_number = 2
             setattr(orbital_state, number, val)
-            check = orbital_state._check_quantum_numbers(self.logger)
+            check = orbital_state._check_quantum_numbers(logger)
             assert check == res
 
     @pytest.mark.parametrize(
@@ -100,7 +96,6 @@ def test_check_quantum_numbers(self, orbital_state, number, values, results):
     )
     def test_number_and_symbol(
         self,
-        orbital_state,
         quantum_name,
         quantum_type,
         value,
@@ -111,17 +106,18 @@ def test_number_and_symbol(
         Test the number and symbol resolution for each of the quantum numbers defined in the parametrization.
         """
         # Adding quantum numbers to the `OrbitalsState` section
+        orbital_state = OrbitalsState(n_quantum_number=2)
         self.add_quantum_numbers(orbital_state, quantum_name, quantum_type, value)
 
         # Making sure that the `quantum_type` is assigned
         resolved_type = orbital_state.resolve_number_and_symbol(
-            quantum_name, quantum_type, self.logger
+            quantum_name, quantum_type, logger
         )
         assert resolved_type == value
 
         # Resolving if the counter-type is assigned
         resolved_countertype = orbital_state.resolve_number_and_symbol(
-            quantum_name, countertype, self.logger
+            quantum_name, countertype, logger
         )
         assert resolved_countertype == expected_result
 
@@ -139,7 +135,6 @@ def test_number_and_symbol(
     )
     def test_degeneracy(
         self,
-        orbital_state,
         l_quantum_number,
         ml_quantum_number,
         j_quantum_number,
@@ -150,6 +145,7 @@ def test_degeneracy(
         """
         Test the degeneracy of each of orbital states defined in the parametrization.
         """
+        orbital_state = OrbitalsState(n_quantum_number=2)
         self.add_state(
             orbital_state,
             l_quantum_number,
@@ -161,12 +157,13 @@ def test_degeneracy(
         resolved_degeneracy = orbital_state.resolve_degeneracy()
         assert resolved_degeneracy == degeneracy
 
-    def test_normalize(self, orbital_state):
+    def test_normalize(self):
         """
         Test the normalization of the `OrbitalsState`. Inputs are defined as the quantities of the `OrbitalsState` section.
         """
+        orbital_state = OrbitalsState(n_quantum_number=2)
         self.add_state(orbital_state, 2, -2, None, None, None)
-        orbital_state.normalize(None, self.logger)
+        orbital_state.normalize(None, logger)
         assert orbital_state.n_quantum_number == 2
         assert orbital_state.l_quantum_number == 2
         assert orbital_state.l_quantum_symbol == 'd'
@@ -180,12 +177,6 @@ class TestCoreHole:
     Test the `CoreHole` class defined in atoms_state.py.
     """
 
-    logger = logging.getLogger(__name__)
-
-    @pytest.fixture(autouse=True)
-    def core_hole(self) -> CoreHole:
-        return CoreHole()
-
     @pytest.mark.parametrize(
         'orbital_ref, degeneracy, n_excited_electrons, occupation',
         [
@@ -194,17 +185,16 @@ def core_hole(self) -> CoreHole:
             (None, None, 0.5, None),
         ],
     )
-    def test_occupation(
-        self, core_hole, orbital_ref, degeneracy, n_excited_electrons, occupation
-    ):
+    def test_occupation(self, orbital_ref, degeneracy, n_excited_electrons, occupation):
         """
         Test the occupation of a core hole for a given set of orbital reference and degeneracy.
         """
+        core_hole = CoreHole()
         core_hole.orbital_ref = orbital_ref
         if orbital_ref is not None:
             assert orbital_ref.resolve_degeneracy() == degeneracy
         core_hole.n_excited_electrons = n_excited_electrons
-        resolved_occupation = core_hole.resolve_occupation(self.logger)
+        resolved_occupation = core_hole.resolve_occupation(logger)
         if resolved_occupation is not None:
             assert np.isclose(resolved_occupation, occupation)
         else:
@@ -226,17 +216,16 @@ def test_occupation(
             (None, 0.5, None, (0.5, None, None)),
         ],
     )
-    def test_normalize(
-        self, core_hole, orbital_ref, n_excited_electrons, dscf_state, results
-    ):
+    def test_normalize(self, orbital_ref, n_excited_electrons, dscf_state, results):
         """
         Test the normalization of the `CoreHole`. Inputs are defined as the quantities of the `CoreHole` section.
         """
+        core_hole = CoreHole()
         core_hole.orbital_ref = orbital_ref
         core_hole.n_excited_electrons = n_excited_electrons
         core_hole.dscf_state = dscf_state
 
-        core_hole.normalize(None, self.logger)
+        core_hole.normalize(None, logger)
 
         assert core_hole.n_excited_electrons == results[0]
         if core_hole.orbital_ref:
@@ -249,8 +238,6 @@ class TestHubbardInteractions:
     Test the `HubbardInteractions` class defined in atoms_state.py.
     """
 
-    logger = logging.getLogger(__name__)
-
     @staticmethod
     def add_slater_interactions(hubbard_interactions, slater_integrals) -> None:
         """Adds `slater_integrals` (in eV) to the `HubbardInteractions` section."""
@@ -265,10 +252,6 @@ def add_u_j(hubbard_interactions, u, j) -> None:
         if j is not None:
             hubbard_interactions.j_local_exchange_interaction = j * ureg('eV')
 
-    @pytest.fixture(autouse=True)
-    def hubbard_interactions(self) -> HubbardInteractions:
-        return HubbardInteractions()
-
     @pytest.mark.parametrize(
         'slater_integrals, results',
         [
@@ -277,19 +260,20 @@ def hubbard_interactions(self) -> HubbardInteractions:
             ([3.0, 2.0, 1.0, 0.5], (None, None, None)),
         ],
     )
-    def test_u_interactions(self, hubbard_interactions, slater_integrals, results):
+    def test_u_interactions(self, slater_integrals, results):
         """
         Test the Hubbard interactions `U`, `U'`, and `J` for a given set of Slater integrals.
         """
         # Adding `slater_integrals` to the `HubbardInteractions` section
+        hubbard_interactions = HubbardInteractions()
         self.add_slater_interactions(hubbard_interactions, slater_integrals)
 
         # Resolving U, U', and J from class method
         (
             u_interaction,
             u_interorbital_interaction,
             j_hunds_coupling,
-        ) = hubbard_interactions.resolve_u_interactions(self.logger)
+        ) = hubbard_interactions.resolve_u_interactions(logger)
 
         if None not in (u_interaction, u_interorbital_interaction, j_hunds_coupling):
             assert np.isclose(u_interaction.to('eV').magnitude, results[0])
@@ -313,7 +297,6 @@ def test_u_interactions(self, hubbard_interactions, slater_integrals, results):
     )
     def test_u_effective(
         self,
-        hubbard_interactions,
         u_interaction,
         j_local_exchange_interaction,
         u_effective,
@@ -322,25 +305,27 @@ def test_u_effective(
         Test the effective Hubbard interaction `Ueff` for a given set of Hubbard interactions `U` and `J`.
         """
         # Adding `u_interaction` and `j_local_exchange_interaction` to the `HubbardInteractions` section
+        hubbard_interactions = HubbardInteractions()
         self.add_u_j(hubbard_interactions, u_interaction, j_local_exchange_interaction)
 
         # Resolving Ueff from class method
-        resolved_u_effective = hubbard_interactions.resolve_u_effective(self.logger)
+        resolved_u_effective = hubbard_interactions.resolve_u_effective(logger)
         if resolved_u_effective is not None:
             assert np.isclose(resolved_u_effective.to('eV').magnitude, u_effective)
         else:
             assert resolved_u_effective == u_effective
 
-    def test_normalize(self, hubbard_interactions):
+    def test_normalize(self):
         """
         Test the normalization of the `HubbardInteractions`. Inputs are defined as the quantities of the `HubbardInteractions` section.
         """
         # ? Is this enough for testing? Can we do more?
+        hubbard_interactions = HubbardInteractions()
         self.add_u_j(hubbard_interactions, 3.0, 2.0)
         hubbard_interactions.u_interorbital_interaction = 1.0 * ureg('eV')
         hubbard_interactions.j_hunds_coupling = 2.0 * ureg('eV')
 
-        hubbard_interactions.normalize(None, self.logger)
+        hubbard_interactions.normalize(None, logger)
         assert np.isclose(hubbard_interactions.u_effective.to('eV').magnitude, 1.0)
         assert np.isclose(hubbard_interactions.u_interaction.to('eV').magnitude, 3.0)
         assert hubbard_interactions.slater_integrals is None
@@ -351,16 +336,10 @@ class TestAtomsState:
     Tests the `AtomsState` class defined in atoms_state.py.
     """
 
-    logger = logging.getLogger(__name__)
-
     @staticmethod
     def add_element_information(atom_state, quantity_name, value) -> None:
         setattr(atom_state, quantity_name, value)
 
-    @pytest.fixture(autouse=True)
-    def atom_state(self) -> AtomsState:
-        return AtomsState()
-
     @pytest.mark.parametrize(
         'chemical_symbol, atomic_number',
         [
@@ -370,17 +349,16 @@ def atom_state(self) -> AtomsState:
             ('O', 8),
         ],
     )
-    def test_chemical_symbol_and_atomic_number(
-        self, atom_state, chemical_symbol, atomic_number
-    ):
+    def test_chemical_symbol_and_atomic_number(self, chemical_symbol, atomic_number):
         """
         Test the `chemical_symbol` and `atomic_number` resolution for the `AtomsState` section.
         """
         # Testing `chemical_symbol`
+        atom_state = AtomsState()
         self.add_element_information(atom_state, 'chemical_symbol', chemical_symbol)
-        resolved_atomic_number = atom_state.resolve_atomic_number(self.logger)
+        resolved_atomic_number = atom_state.resolve_atomic_number(logger)
         assert resolved_atomic_number == atomic_number
         # Testing `atomic_number`
         self.add_element_information(atom_state, 'atomic_number', atomic_number)
-        resolved_chemical_symbol = atom_state.resolve_chemical_symbol(self.logger)
+        resolved_chemical_symbol = atom_state.resolve_chemical_symbol(logger)
         assert resolved_chemical_symbol == chemical_symbol

tests/test_model_system.py

@@ -18,6 +18,7 @@
 
 import pytest
 
+from . import logger
 from nomad_simulations.model_system import AtomicCell