chore: changeg unittest to pytest

Author: stevenhua0320

tests/test_symmetryutilities.py

@@ -19,6 +19,7 @@
 import unittest
 
 import numpy
+import pytest
 
 from diffpy.structure.spacegroups import GetSpaceGroup
 from diffpy.structure.symmetryutilities import (
@@ -109,24 +110,12 @@ def test_positionDifference(self):
         self.assertTrue(numpy.allclose(positionDifference([1.2, -0.1, 2.75], [0.1, 0.4, 0.25]), [0.1, 0.5, 0.5]))
         return
 
-    def test_position_difference(self):
-        """Check position_difference in normal and boundary cases."""
-        self.assertTrue(numpy.allclose(position_difference([0.1, 0.9, 0.2], [0.8, 0.1, 0.8]), [0.3, 0.2, 0.4]))
-        self.assertTrue(numpy.allclose(position_difference([1.2, -0.1, 2.75], [0.1, 0.4, 0.25]), [0.1, 0.5, 0.5]))
-        return
-
     def test_nearestSiteIndex(self):
         """Check nearestSiteIndex with single and multiple sites."""
         self.assertEqual(nearestSiteIndex([[0.1, 0.9, 0.2], [0.8, 0.1, 0.8]], [0.8, 0.1, 0.8]), 1)
         self.assertEqual(nearestSiteIndex([[1.2, -0.1, 2.75]], [0.7, 0.4, 0.25]), 0)
         return
 
-    def test_nearest_site_index(self):
-        """Check nearest_site_index with single and multiple sites."""
-        self.assertEqual(nearest_site_index([[0.1, 0.9, 0.2], [0.8, 0.1, 0.8]], [0.8, 0.1, 0.8]), 1)
-        self.assertEqual(nearest_site_index([[1.2, -0.1, 2.75]], [0.7, 0.4, 0.25]), 0)
-        return
-
     def test_expandPosition(self):
         """Check expandPosition()"""
         # ok again Ni example
@@ -674,5 +663,46 @@ def test_UparValues(self):
 
 # ----------------------------------------------------------------------------
 
+
+@pytest.mark.parametrize(
+    "xyz0, xyz1, expected",
+    [
+        pytest.param(  # C1: Generic case for symmetry mapping for periodic lattice
+            [0.1, 0.9, 0.2],
+            [0.8, 0.1, 0.8],
+            [0.3, 0.2, 0.4],
+        ),
+        pytest.param(  # C2: Boundary case for entries with mapping on difference equal to 0.5
+            [1.2, -0.1, 2.75],
+            [0.1, 0.4, 0.25],
+            [0.1, 0.5, 0.5],
+        ),
+    ],
+)
+def test_position_difference(xyz0, xyz1, expected):
+    actual = position_difference(xyz0, xyz1)
+    assert numpy.allclose(actual, expected)
+
+
+@pytest.mark.parametrize(
+    "sites, xyz, expected",
+    [
+        pytest.param(  # C1: We have two sites, and the xyz is closest to the index 1 site
+            [[0.1, 0.9, 0.2], [0.8, 0.1, 0.8]],
+            [0.8, 0.1, 0.8],
+            1,
+        ),
+        pytest.param(  # C2: we have one site, and the xyz is closest to the index 0 site by default
+            [[1.2, -0.1, 2.75]],
+            [0.7, 0.4, 0.25],
+            0,
+        ),
+    ],
+)
+def test_nearest_site_index(sites, xyz, expected):
+    actual = nearest_site_index(sites, xyz)
+    assert actual == expected
+
+
 if __name__ == "__main__":
     unittest.main()