@mat3ra/made 2026.6.29-0 → 2026.7.8-0

package/tests/js/material.test.ts

@@ -1,7 +1,7 @@
 import { expect } from "chai";
 
 import { Material } from "../../src/js/material";
-import { Graphene, Na4Cl4, Silicon } from "./fixtures";
+import { FeOStandata, Graphene, Na4Cl4, Silicon } from "./fixtures";
 
 const newBasisXYZ = `Si     0.000000    0.000000    0.000000
 Ge     0.250000    0.250000    0.250000
@@ -31,5 +31,12 @@ describe("Material", () => {
                 expect(material.scaledHash).to.equal((fixture as any).scaledHash);
             });
         });
+
+        it("should match expected hash for FeO (standata)", () => {
+            const expectedHashes = require("../../fixtures/hashes.json");
+            const material = new Material(FeOStandata);
+            expect(material.calculateHash()).to.equal(expectedHashes.FeO.hash);
+            expect(material.scaledHash).to.equal(expectedHashes.FeO.scaledHash);
+        });
     });
 });

package/tests/py/conftest.py

@@ -26,7 +26,7 @@ def custom_warn(message, category=None, *args, **kwargs):
     # These warnings always appear to come from inside spglib itself.
     # This patch intercepts `warnings.warn` to ignore only those specific messages.
 
-    if isinstance(message, str) and "SpglibDataset" in message and category == DeprecationWarning:
+    if isinstance(message, str) and "SpglibDataset" in message and category is DeprecationWarning:
         return  # suppress
     return _orig_warn(message, category, *args, **kwargs)
 

package/tests/py/unit/test_material.py

@@ -140,6 +140,16 @@ def test_calculate_hash(fixture_file):
     assert material.scaled_hash == fixture["scaledHash"]
 
 
+def test_calculate_hash_feo_standata():
+    from mat3ra.standata.materials import Materials
+
+    expected_hashes = load_fixture("hashes.json")["FeO"]
+    data = Materials.get_by_name_first_match("FeO")
+    material = Material.create(data)
+    assert material.hash == expected_hashes["hash"]
+    assert material.scaled_hash == expected_hashes["scaledHash"]
+
+
 def test_model_dump_includes_hashes():
     material = Material.create_default()
     serialized_material = material.model_dump()

package/tests/py/unit/test_primitive_cell.py

@@ -0,0 +1,118 @@
+import math
+import pytest
+
+from mat3ra.made.cell.primitive_cell import get_primitive_lattice_vectors_from_config
+from mat3ra.made.lattice import Lattice, LatticeTypeEnum
+from tests.py.unit.utils import assert_two_entities_deep_almost_equal
+
+EXPECTED_PRIMITIVE_CELL_NA4CL4 = [
+    [5.691694, 0.0, 0.0],
+    [0.0, 5.691694, 0.0],
+    [0.0, 0.0, 5.691694],
+]
+
+
+def test_primitive_lattice_vectors_na4cl4():
+    """
+    Replicates the TypeScript test for Na4Cl4 (CUB cell).
+    Translates from: tests/js/cell/primitive_cell.ts
+    """
+    lattice = Lattice(type=LatticeTypeEnum.CUB, a=5.691694)
+    actual_primitive_cell = get_primitive_lattice_vectors_from_config(lattice)
+
+    assert_two_entities_deep_almost_equal(EXPECTED_PRIMITIVE_CELL_NA4CL4, actual_primitive_cell)
+
+
+@pytest.mark.parametrize(
+    "l_type, kwargs, expected",
+    [
+        (LatticeTypeEnum.CUB, {"a": 2.0}, [[2.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 2.0]]),
+        (LatticeTypeEnum.FCC, {"a": 2.0}, [[0.0, 1.0, 1.0], [1.0, 0.0, 1.0], [1.0, 1.0, 0.0]]),
+        (LatticeTypeEnum.BCC, {"a": 2.0}, [[-1.0, 1.0, 1.0], [1.0, -1.0, 1.0], [1.0, 1.0, -1.0]]),
+        (LatticeTypeEnum.TET, {"a": 2.0, "c": 3.0}, [[2.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 3.0]]),
+        (LatticeTypeEnum.BCT, {"a": 2.0, "c": 3.0}, [[-1.0, 1.0, 1.5], [1.0, -1.0, 1.5], [1.0, 1.0, -1.5]]),
+        (LatticeTypeEnum.ORC, {"a": 2.0, "b": 3.0, "c": 4.0}, [[2.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 0.0, 4.0]]),
+        (
+            LatticeTypeEnum.ORCF,
+            {"a": 2.0, "b": 3.0, "c": 4.0},
+            [[0.0, 1.5, 2.0], [1.0, 0.0, 2.0], [1.0, 1.5, 0.0]],
+        ),
+        (
+            LatticeTypeEnum.ORCI,
+            {"a": 2.0, "b": 3.0, "c": 4.0},
+            [[-1.0, 1.5, 2.0], [1.0, -1.5, 2.0], [1.0, 1.5, -2.0]],
+        ),
+        (
+            LatticeTypeEnum.ORCC,
+            {"a": 2.0, "b": 3.0, "c": 4.0},
+            [[1.0, 1.5, 0.0], [-1.0, 1.5, 0.0], [0.0, 0.0, 4.0]],
+        ),
+        (
+            LatticeTypeEnum.HEX,
+            {"a": 2.0, "c": 3.0},
+            [[1.0, -math.sqrt(3), 0.0], [1.0, math.sqrt(3), 0.0], [0.0, 0.0, 3.0]],
+        ),
+        (
+            LatticeTypeEnum.RHL,
+            {"a": 2.0, "alpha": 60.0},
+            [[1.7320508, -1.0, 0.0], [1.7320508, 1.0, 0.0], [1.1547005, 0.0, 1.6329931]],
+        ),
+        (
+            LatticeTypeEnum.MCL,
+            {"a": 2.0, "b": 3.0, "c": 4.0, "alpha": 60.0},
+            [[2.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 2.0, 3.4641016]],
+        ),
+        (
+            LatticeTypeEnum.MCLC,
+            {"a": 2.0, "b": 3.0, "c": 4.0, "alpha": 60.0},
+            [[1.0, 1.5, 0.0], [-1.0, 1.5, 0.0], [0.0, 2.0, 3.4641016]],
+        ),
+        (
+            LatticeTypeEnum.TRI,
+            {"a": 2.0, "b": 3.0, "c": 4.0, "alpha": 90.0, "beta": 90.0, "gamma": 90.0},
+            [[2.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 0.0, 4.0]],
+        ),
+    ],
+)
+def test_primitive_lattice_generators(l_type, kwargs, expected):
+    """Validates the math generators for all 14 Bravais lattice scenarios."""
+    lattice = Lattice(type=l_type, **kwargs)
+    result = get_primitive_lattice_vectors_from_config(lattice)
+    assert_two_entities_deep_almost_equal(expected, result)
+
+
+def test_fallback_to_tri_when_type_is_none():
+    """Tests default fallback to 'TRI' when lattice_config.type is None."""
+    # Use a simple dummy class to bypass Pydantic's strict validation
+    # and simulate a malformed or incomplete Lattice config.
+    class MockLattice:
+        type = None
+        a, b, c = 2.0, 2.0, 2.0
+        alpha, beta, gamma = 90.0, 90.0, 90.0
+
+    lattice = MockLattice()
+    result = get_primitive_lattice_vectors_from_config(lattice)
+    expected = [[2.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 2.0]]
+
+    assert_two_entities_deep_almost_equal(expected, result)
+
+
+def test_unsupported_lattice_type_raises_value_error():
+    """Ensures a ValueError is raised for an unknown lattice type mapping."""
+    # Using a MagicMock specifically here to force an invalid type value
+    # since LatticeTypeEnum won't allow arbitrary strings
+    class MockType:
+        value = "INVALID_TYPE"
+
+    class MockLattice:
+        type = MockType()
+        # Provide dummy parameters just in case
+        a, b, c = 2.0, 2.0, 2.0
+        alpha, beta, gamma = 90.0, 90.0, 90.0
+
+    lattice = MockLattice()
+
+    with pytest.raises(ValueError) as exc_info:
+        get_primitive_lattice_vectors_from_config(lattice)
+
+    assert "Unsupported lattice type 'INVALID_TYPE'" in str(exc_info.value)