Merge branch 'feature/SOF-7426' into feature/SOF-7427

tests/py/unit/test_tools_modify.py

@@ -1,5 +1,6 @@
 from ase.build import bulk
 from mat3ra.made.material import Material
+from mat3ra.made.tools.analyze import get_optimal_displacements
 from mat3ra.made.tools.convert import from_ase
 from mat3ra.made.tools.convert.utils import InterfacePartsEnum
 from mat3ra.made.tools.modify import (
@@ -187,3 +188,21 @@ def test_displace_interface():
     displaced_material = displace_interface(material, [0.1, 0.2, 0.3], InterfacePartsEnum.FILM)
     assertion_utils.assert_deep_almost_equal(expected_coordinates, displaced_material.basis.coordinates.to_dict())
     assertion_utils.assert_deep_almost_equal(expected_labels, displaced_material.basis.labels.to_dict())
+
+
+def test_displace_interface_optimized():
+    material = Material(GRAPHENE_NICKEL_INTERFACE)
+    expected_coordinates = [
+        {"id": 0, "value": [0.666666667, 0.666666667, 0.350869517]},
+        {"id": 1, "value": [0.0, 0.0, 0.425701769]},
+        {"id": 2, "value": [0.333333333, 0.333333333, 0.500534021]},
+        {"id": 3, "value": [0.186859257, 0.17806738, 0.611447347]},
+        {"id": 4, "value": [0.520192591, 0.511400714, 0.611447347]},
+    ]
+    expected_labels = GRAPHENE_NICKEL_INTERFACE["basis"]["labels"]
+
+    minima = get_optimal_displacements(material, grid_size=(10, 10), search_range=(-1.0, 1.0))
+    optimal_displacement = minima[0]
+    displaced_material = displace_interface(material, optimal_displacement, use_cartesian_coordinates=True)
+    assertion_utils.assert_deep_almost_equal(expected_coordinates, displaced_material.basis.coordinates.to_dict())
+    assertion_utils.assert_deep_almost_equal(expected_labels, displaced_material.basis.labels.to_dict())