Added testing for Variables

src/nomad_simulations/variables.py

@@ -17,6 +17,8 @@
 #
 
 import numpy as np
+from typing import Optional
+from structlog.stdlib import BoundLogger
 
 from nomad.datamodel.data import ArchiveSection
 from nomad.metainfo import Quantity, Section, Context
@@ -53,17 +55,35 @@ class Variables(ArchiveSection):
 
     # grid_points_error = Quantity()
 
-    def normalize(self, archive, logger) -> None:
-        super().normalize(archive, logger)
-
-        # Setting `n_bins` if these are not defined
-        if self.grid_points is not None:
-            if self.n_grid_points != len(self.grid_points):
+    def get_n_grid_points(
+        self, grid_points: Optional[list], logger: BoundLogger
+    ) -> Optional[int]:
+        """
+        Get the number of grid points from the `grid_points` list. If `n_grid_points` is previously defined
+        and does not coincide with the length of `grid_points`, a warning is issued and this function re-assigns `n_grid_points`
+        as the length of `grid_points`.
+
+        Args:
+            grid_points (Optional[list]): The grid points in which the variable is discretized.
+            logger (BoundLogger): The logger to log messages.
+
+        Returns:
+            (Optional[int]): The number of grid points.
+        """
+        if grid_points is not None and len(grid_points) > 0:
+            if self.n_grid_points != len(grid_points):
                 logger.warning(
                     f'The stored `n_grid_points`, {self.n_grid_points}, does not coincide with the length of `grid_points`, '
-                    f'{len(self.grid_points)}. We will re-assign `n_grid_points` as the length of `grid_points`.'
+                    f'{len(grid_points)}. We will re-assign `n_grid_points` as the length of `grid_points`.'
                 )
-            self.n_grid_points = len(self.grid_points)
+            return len(grid_points)
+        return self.n_grid_points
+
+    def normalize(self, archive, logger) -> None:
+        super().normalize(archive, logger)
+
+        # Setting `n_grid_points` if these are not defined
+        self.n_grid_points = self.get_n_grid_points(self.grid_points, logger)
 
 
 class Temperature(Variables):

tests/test_variables.py

@@ -0,0 +1,52 @@
+#
+# 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
+
+from . import logger
+
+from nomad_simulations.variables import Variables
+
+
+class TestVariables:
+    """
+    Test the `Variables` class defined in `variables.py`.
+    """
+
+    @pytest.mark.parametrize(
+        'n_grid_points, grid_points, result',
+        [
+            (3, [-1, 0, 1], 3),
+            (5, [-1, 0, 1], 3),
+            (None, [-1, 0, 1], 3),
+            (4, None, 4),
+            (4, [], 4),
+        ],
+    )
+    def test_normalize(self, n_grid_points: int, grid_points: list, result: int):
+        """
+        Test the `normalize` and `get_n_grid_points` methods.
+        """
+        variable = Variables(
+            name='variable_1',
+            n_grid_points=n_grid_points,
+            grid_points=grid_points,
+        )
+        assert variable.get_n_grid_points(grid_points, logger) == result
+        variable.normalize(None, logger)
+        assert variable.n_grid_points == result