Added testing

src/nomad_simulations/properties/hopping_matrix.py

@@ -16,8 +16,6 @@
 # limitations under the License.
 #
 
-# import typing
-# from structlog.stdlib import BoundLogger
 import numpy as np
 
 from nomad.metainfo import Quantity, Section, Context
@@ -62,7 +60,9 @@ def __init__(
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         # ! n_orbitals need to be set up during initialization of the class
-        self.rank = [self.n_orbitals, self.n_orbitals]
+        self.rank = (
+            [] if self.n_orbitals is None else [self.n_orbitals, self.n_orbitals]
+        )
         self.name = self.m_def.name
 
     def normalize(self, archive, logger) -> None:
@@ -97,7 +97,8 @@ def __init__(
     ) -> None:
         super().__init__(m_def, m_context, **kwargs)
         # ! n_orbitals need to be set up during initialization of the class
-        self.rank = [self.n_orbitals]
+        self.rank = [] if self.n_orbitals is None else [self.n_orbitals]
+        self.name = self.m_def.name
 
     def normalize(self, archive, logger) -> None:
         super().normalize(archive, logger)

tests/test_hopping_matrix.py

@@ -0,0 +1,70 @@
+#
+# 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 pytest
+import numpy as np
+
+from nomad_simulations.properties import HoppingMatrix, CrystalFieldSplitting
+
+
+class TestHoppingMatrix:
+    """
+    Test the `HoppingMatrix` class defined in `properties/hopping_matrix.py`.
+    """
+
+    # ! Include this initial `test_default_quantities` method when testing your PhysicalProperty classes
+    @pytest.mark.parametrize(
+        'n_orbitals, rank',
+        [
+            (None, []),
+            (3, [3, 3]),
+        ],
+    )
+    def test_default_quantities(self, n_orbitals: int, rank: list):
+        """
+        Test the default quantities assigned when creating an instance of the `HoppingMatrix` class.
+        """
+        hopping_matrix = HoppingMatrix(n_orbitals=n_orbitals)
+        assert hopping_matrix.iri == 'http://fairmat-nfdi.eu/taxonomy/HoppingMatrix'
+        assert hopping_matrix.name == 'HoppingMatrix'
+        assert hopping_matrix.rank == rank
+
+
+class TestCrystalFieldSplitting:
+    """
+    Test the `CrystalFieldSplitting` class defined in `properties/hopping_matrix.py`.
+    """
+
+    # ! Include this initial `test_default_quantities` method when testing your PhysicalProperty classes
+    @pytest.mark.parametrize(
+        'n_orbitals, rank',
+        [
+            (None, []),
+            (3, [3]),
+        ],
+    )
+    def test_default_quantities(self, n_orbitals: int, rank: list):
+        """
+        Test the default quantities assigned when creating an instance of the `CrystalFieldSplitting` class.
+        """
+        crystal_field = CrystalFieldSplitting(n_orbitals=n_orbitals)
+        assert (
+            crystal_field.iri == 'http://fairmat-nfdi.eu/taxonomy/CrystalFieldSplitting'
+        )
+        assert crystal_field.name == 'CrystalFieldSplitting'
+        assert crystal_field.rank == rank