@mat3ra/made 2026.7.4-0 → 2026.7.13-0

package/tests/py/unit/test_tools_build_defect/test_solid_solution.py

@@ -0,0 +1,90 @@
+import numpy as np
+import pytest
+from mat3ra.made.material import Material
+from mat3ra.made.tools.build.defective_structures.three_dimensional.solid_solution.helpers import (
+    create_solid_solution,
+)
+from mat3ra.standata.materials import Materials
+
+BULK_HfO2 = Materials.get_by_name_first_match("HfO2")
+
+
+def _min_nearest_neighbor_distance(material, element):
+    material.to_crystal()
+    coords = np.array(material.basis.coordinates.values)
+    lv = np.array(material.lattice.vector_arrays)
+    idx = [i for i, e in enumerate(material.basis.elements.values) if e == element]
+    sub = coords[idx]
+    min_d = np.inf
+    for i in range(len(sub)):
+        for j in range(i + 1, len(sub)):
+            delta = sub[i] - sub[j]
+            delta -= np.round(delta)
+            min_d = min(min_d, np.linalg.norm(delta @ lv))
+    return min_d
+
+
+def test_create_solid_solution_uniform_element_counts():
+    material = Material.create(BULK_HfO2)
+    result = create_solid_solution(material, "Hf", "Zr", 0.5, seed=42, site_selection_method="uniform")
+    elements = result.basis.elements.values
+    assert elements == ["Hf", "Hf", "O", "O", "O", "O", "O", "O", "O", "O", "Zr", "Zr"]
+
+
+@pytest.mark.parametrize(
+    "concentration, expected_zr, expected_hf",
+    [
+        (0.0, 0, 4),
+        (0.25, 1, 3),
+        (0.5, 2, 2),
+        (1.0, 4, 0),
+    ],
+)
+def test_create_solid_solution_concentration(concentration, expected_zr, expected_hf):
+    material = Material.create(BULK_HfO2)
+    result = create_solid_solution(material, "Hf", "Zr", concentration, seed=42, site_selection_method="uniform")
+    elements = result.basis.elements.values
+    assert elements.count("Zr") == expected_zr
+    assert elements.count("Hf") == expected_hf
+
+
+@pytest.mark.parametrize(
+    "concentration, expected_min_distance",
+    [
+        (0.1, 4.5),
+        (0.2, 3.5),
+        (0.33, 3.4),
+    ],
+)
+def test_create_solid_solution_uniform(concentration, expected_min_distance):
+    material = Material.create(BULK_HfO2)
+    result = create_solid_solution(
+        material,
+        "Hf",
+        "Zr",
+        concentration,
+        seed=42,
+        site_selection_method="uniform",
+        tolerance=0.001,
+    )
+    assert _min_nearest_neighbor_distance(result, "Zr") > expected_min_distance
+
+
+def test_create_solid_solution_records_target_and_actual_concentration():
+    material = Material.create(BULK_HfO2)
+    target_concentration = 0.37
+    result = create_solid_solution(
+        material,
+        "Hf",
+        "Zr",
+        target_concentration,
+        seed=42,
+        tolerance=0.01,
+        site_selection_method="uniform",
+    )
+    build_step = result.metadata.get_build_metadata_of_type("SolidSolutionConfiguration")
+    assert build_step is not None
+    configuration = build_step.configuration
+    assert configuration["target_concentration"] == target_concentration
+    assert configuration["actual_concentration"] == pytest.approx(0.375)
+    assert configuration["target_concentration"] != configuration["actual_concentration"]