@mat3ra/made 2026.4.1-0 → 2026.4.2-1

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2026.4.1-0",
+    "version": "2026.4.2-1",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

package/src/py/mat3ra/made/lattice.py

@@ -128,6 +128,20 @@ class Lattice(RoundNumericValuesMixin, LatticeSchemaVectorless, InMemoryEntityPy
     def cell_volume_rounded(self) -> float:
         return self.vectors.volume_rounded
 
+    @property
+    def reciprocal_vectors(self):
+        return np.linalg.inv(np.array(self.vector_arrays, dtype=float)).T.tolist()
+
+    @property
+    def reciprocal_vector_norms(self) -> List[float]:
+        return [float(np.linalg.norm(vector)) for vector in self.reciprocal_vectors]
+
+    @property
+    def reciprocal_vector_ratios(self) -> List[float]:
+        norms = self.reciprocal_vector_norms
+        max_norm = max(norms)
+        return [round(float(value / max_norm), 3) for value in norms]
+
     def get_hash_string(self, is_scaled: bool = False) -> str:
         """Mirrors JS Lattice.getHashString(isScaled). Rounds to HASH_TOLERANCE decimal places."""
         scale = self.a if is_scaled else 1

package/src/py/mat3ra/made/tools/build_components/operations/core/modifications/strain/builder.py

@@ -15,3 +15,11 @@ class StrainBuilder(BaseSingleBuilder):
     def _generate(self, configuration: StrainConfiguration) -> MaterialWithBuildMetadata:
         strained_material = strain(configuration.material, configuration.strain_matrix)
         return MaterialWithBuildMetadata.create(strained_material.to_dict())
+
+    def _update_material_name(
+        self, material: MaterialWithBuildMetadata, configuration: StrainConfiguration
+    ) -> MaterialWithBuildMetadata:
+        if configuration.scale_factor is not None:
+            base_name = configuration.material.name
+            material.name = f"{base_name} (scale={configuration.scale_factor:.4f})"
+        return material

package/src/py/mat3ra/made/tools/build_components/operations/core/modifications/strain/configuration.py

@@ -1,4 +1,4 @@
-from typing import Union
+from typing import Optional, Union
 
 from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
 from mat3ra.made.material import Material
@@ -8,6 +8,16 @@ from ..... import MaterialWithBuildMetadata
 
 
 class StrainConfiguration(BaseConfigurationPydantic):
+    """
+    Configuration for a strain operation on a Material.
+
+    Args:
+        material (Material): The Material object to be strained.
+        strain_matrix (Matrix3x3Schema): The 3x3 strain matrix defining the deformation.
+        scale_factor (Optional[float]): An optional scale factor for isotropic scaling instead of a full strain matrix.
+    """
+
     type: str = "StrainConfiguration"
     material: Union[Material, MaterialWithBuildMetadata]
     strain_matrix: Matrix3x3Schema
+    scale_factor: Optional[float] = None

package/src/py/mat3ra/made/tools/build_components/operations/core/modifications/strain/helpers.py

@@ -1,4 +1,4 @@
-from typing import Union
+from typing import Optional, Union
 
 from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
 from mat3ra.made.material import Material
@@ -23,8 +23,27 @@ def get_isotropic_strain_matrix(scale_factor: float) -> Matrix3x3Schema:
 
 def create_strain(
     material: Union[Material, MaterialWithBuildMetadata],
-    strain_matrix: Matrix3x3Schema,
+    strain_matrix: Optional[Matrix3x3Schema] = None,
+    scale_factor: Optional[float] = None,
 ) -> MaterialWithBuildMetadata:
-    configuration = StrainConfiguration(material=material, strain_matrix=strain_matrix)
+    """
+    Creates a strained Material based on the provided strain matrix or scale factor.
+
+    Args:
+        material (Union[Material, MaterialWithBuildMetadata]): The material to be strained.
+        strain_matrix (Optional[Matrix3x3Schema]): The 3x3 strain matrix defining the deformation.
+        scale_factor (Optional[float]): An optional scale factor for isotropic scaling instead of a full strain matrix.
+
+    Returns:
+        MaterialWithBuildMetadata: The strained material with build metadata.
+    """
+    if scale_factor is not None:
+        if scale_factor <= 0:
+            raise ValueError("scale_factor must be positive.")
+        strain_matrix = get_isotropic_strain_matrix(scale_factor)
+    if strain_matrix is None:
+        raise ValueError("Either strain_matrix or scale_factor must be provided.")
+
+    configuration = StrainConfiguration(material=material, strain_matrix=strain_matrix, scale_factor=scale_factor)
     builder = StrainBuilder()
     return builder.get_material(configuration)

package/tests/py/unit/test_lattice.py

@@ -1,3 +1,5 @@
+import pytest
+
 from mat3ra.code.vector import RoundedVector3D
 from mat3ra.made.lattice import Lattice
 from mat3ra.utils import assertion as assertion_utils
@@ -75,5 +77,28 @@ def test_lattice_get_scaled_by_matrix():
     assertion_utils.assert_deep_almost_equal(lattice.vector_arrays, expected_vector_values)
 
 
+def test_reciprocal_vectors():
+    lattice = Lattice(a=2.0, b=3.0, c=4.0)
+    expected_vectors = [[0.5, 0.0, 0.0], [0.0, 1 / 3, 0.0], [0.0, 0.0, 0.25]]
+    assertion_utils.assert_deep_almost_equal(lattice.reciprocal_vectors, expected_vectors)
+
+
+def test_reciprocal_vector_norms():
+    lattice = Lattice(a=2.0, b=3.0, c=4.0)
+    expected_norms = [0.5, 1 / 3, 0.25]
+    assertion_utils.assert_deep_almost_equal(lattice.reciprocal_vector_norms, expected_norms)
+
+
+@pytest.mark.parametrize(
+    "lattice, expected",
+    [
+        (Lattice(a=2.0, b=3.0, c=4.0), [1.0, 0.667, 0.5]),
+        (Lattice(a=5.43, b=5.43, c=5.43), [1.0, 1.0, 1.0]),
+    ],
+)
+def test_reciprocal_vector_ratios(lattice, expected):
+    assert lattice.reciprocal_vector_ratios == expected
+
+
 # to test: create, calculate_vectors, from_vectors, get_lattice_type, clone
 # from_vectors, to_dict, cell, cell_volume, scale_by_matrix, update_from_lattice,

package/tests/py/unit/test_tools_build_strain.py

@@ -24,3 +24,13 @@ def test_create_strain(material_config, strain_matrix, expected_material_config)
     assert build_step.configuration["type"] == "StrainConfiguration"
     assert build_step.configuration["strain_matrix"] == strain_matrix
     assert build_step.build_parameters == {}
+
+
+def test_create_strain_with_scale_factor():
+    material = Material.create(BULK_Si_CONVENTIONAL)
+    strained_material = create_strain(material, scale_factor=1.1)
+
+    assert strained_material.name == f"{material.name} (scale=1.1000)"
+    build_step = strained_material.metadata.build[-1]
+    assert build_step.configuration["scale_factor"] == 1.1
+    assert build_step.configuration["strain_matrix"] == [[1.1, 0.0, 0.0], [0.0, 1.1, 0.0], [0.0, 0.0, 1.1]]