@mat3ra/made 2026.3.3-0 → 2026.4.1-0

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2026.3.3-0",
+    "version": "2026.4.1-0",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

package/src/py/mat3ra/made/material.py

@@ -4,7 +4,7 @@ from typing import Any, List, Optional, Union
 from mat3ra.code.constants import AtomicCoordinateUnits, Units
 from mat3ra.code.entity import HasDescriptionHasMetadataNamedDefaultableInMemoryEntityPydantic
 from mat3ra.esse.models.material import MaterialSchema
-from pydantic import SkipValidation
+from pydantic import ConfigDict, SkipValidation
 
 from .basis import Basis
 from .lattice import Lattice
@@ -54,6 +54,8 @@ defaultMaterialConfig = {
 
 # TODO: replace `-Pydantic` with actual class in the next PR
 class Material(MaterialSchema, HasDescriptionHasMetadataNamedDefaultableInMemoryEntityPydantic):
+    model_config = ConfigDict(arbitrary_types_allowed=True, populate_by_name=True)
+    
     __default_config__ = defaultMaterialConfig
     __schema__ = MaterialSchema
 

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 +1,17 @@
+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())

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

@@ -0,0 +1,13 @@
+from typing import 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):
+    type: str = "StrainConfiguration"
+    material: Union[Material, MaterialWithBuildMetadata]
+    strain_matrix: Matrix3x3Schema

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

@@ -0,0 +1,30 @@
+from typing import 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: Matrix3x3Schema,
+) -> MaterialWithBuildMetadata:
+    configuration = StrainConfiguration(material=material, strain_matrix=strain_matrix)
+    builder = StrainBuilder()
+    return builder.get_material(configuration)

package/tests/py/unit/test_tools_build_strain.py

@@ -0,0 +1,26 @@
+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 == {}