@mat3ra/made 2026.3.10-0 → 2026.4.2-0

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2026.3.10-0",
+    "version": "2026.4.2-0",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

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

@@ -0,0 +1,5 @@
+from .builder import StrainBuilder
+from .configuration import StrainConfiguration
+from .helpers import create_strain, get_isotropic_strain_matrix
+
+__all__ = ["StrainBuilder", "StrainConfiguration", "create_strain", "get_isotropic_strain_matrix"]

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

@@ -0,0 +1,25 @@
+from typing import Type
+
+from mat3ra.made.tools.build_components.entities.reusable.base_builder import BaseBuilderParameters, BaseSingleBuilder
+
+from ..... import MaterialWithBuildMetadata
+from ......operations.core.unary import strain
+from .configuration import StrainConfiguration
+
+
+class StrainBuilder(BaseSingleBuilder):
+    _ConfigurationType: Type[StrainConfiguration] = StrainConfiguration
+    _BuildParametersType: Type[BaseBuilderParameters] = BaseBuilderParameters
+    _DefaultBuildParameters: BaseBuilderParameters = BaseBuilderParameters()
+
+    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

@@ -0,0 +1,23 @@
+from typing import Optional, Union
+
+from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
+from mat3ra.made.material import Material
+from mat3ra.made.tools.build_components.entities.reusable.base_builder import BaseConfigurationPydantic
+
+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

@@ -0,0 +1,49 @@
+from typing import Optional, Union
+
+from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
+from mat3ra.made.material import Material
+
+from ..... import MaterialWithBuildMetadata
+from .builder import StrainBuilder
+from .configuration import StrainConfiguration
+
+
+def get_isotropic_strain_matrix(scale_factor: float) -> Matrix3x3Schema:
+    """
+    Returns a 3x3 isotropic strain matrix for uniform lattice scaling.
+    """
+    return Matrix3x3Schema(
+        root=[
+            [scale_factor, 0.0, 0.0],
+            [0.0, scale_factor, 0.0],
+            [0.0, 0.0, scale_factor],
+        ]
+    )
+
+
+def create_strain(
+    material: Union[Material, MaterialWithBuildMetadata],
+    strain_matrix: Optional[Matrix3x3Schema] = None,
+    scale_factor: Optional[float] = None,
+) -> MaterialWithBuildMetadata:
+    """
+    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_tools_build_strain.py

@@ -0,0 +1,36 @@
+import pytest
+from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
+from mat3ra.made.material import Material
+from mat3ra.made.tools.build_components.operations.core.modifications.strain.helpers import create_strain
+from unit.fixtures.strain import BULK_Si_CONVENTIONAL_STRAINED
+from unit.utils import assert_two_entities_deep_almost_equal
+
+from .fixtures.bulk import BULK_Si_CONVENTIONAL
+
+
+@pytest.mark.parametrize(
+    "material_config, strain_matrix, expected_material_config",
+    [
+        (BULK_Si_CONVENTIONAL, [[1.1, 0, 0], [0, 1.1, 0], [0, 0, 1.0]], BULK_Si_CONVENTIONAL_STRAINED),
+    ],
+)
+def test_create_strain(material_config, strain_matrix, expected_material_config):
+    material = Material.create(material_config)
+    strained_material = create_strain(material, Matrix3x3Schema(root=strain_matrix))
+
+    assert_two_entities_deep_almost_equal(strained_material, expected_material_config)
+
+    build_step = strained_material.metadata.build[-1]
+    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]]