@mat3ra/made 2024.11.16-0 → 2024.11.23-0

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2024.11.16-0",
+    "version": "2024.11.23-0",
     "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/defect/builders.py

@@ -452,7 +452,8 @@ class DefectPairBuilder(DefectBuilder):
         """
         primary_material = self.create_isolated_defect(primary_defect_configuration)
         # Remove metadata to allow for independent defect creation
-        primary_material.metadata["build"] = primary_defect_configuration.crystal.metadata["build"]
+        if hasattr(primary_defect_configuration.crystal.metadata, "build"):
+            primary_material.metadata["build"] = primary_defect_configuration.crystal.metadata["build"]
         primary_material.name = primary_defect_configuration.crystal.name
         secondary_defect_configuration.crystal = primary_material
         secondary_material = self.create_isolated_defect(secondary_defect_configuration)

package/src/py/mat3ra/made/tools/build/interface/configuration.py

@@ -11,6 +11,18 @@ from ..slab.configuration import SlabConfiguration
 
 
 class InterfaceConfiguration(BaseModel, InMemoryEntity):
+    """
+    Configuration for an interface between two slabs.
+
+    Args:
+        film_configuration (SlabConfiguration): The configuration of the film slab.
+        substrate_configuration (SlabConfiguration): The configuration of the substrate slab.
+        film_termination (Termination): The termination of the film.
+        substrate_termination (Termination): The termination of the substrate.
+        distance_z (float): The distance between the film and the substrate in Angstroms.
+        vacuum (float): The vacuum thickness, in Angstroms.
+    """
+
     film_configuration: SlabConfiguration
     substrate_configuration: SlabConfiguration
     film_termination: Termination
@@ -36,6 +48,17 @@ class InterfaceConfiguration(BaseModel, InMemoryEntity):
 
 
 class TwistedInterfaceConfiguration(BaseConfiguration):
+    """
+    Configuration for creating a twisted interface between two slabs with specified twist angle.
+
+    Args:
+        film (Material): The film material.
+        substrate (Material): The substrate material.
+        twist_angle (float): Twist angle in degrees.
+        distance_z (float): Vertical distance between layers in Angstroms.
+        vacuum (float): Vacuum thickness, in Angstroms.
+    """
+
     film: Material
     substrate: Optional[Material] = None
     twist_angle: float = 0.0

package/src/py/mat3ra/made/tools/build/perturbation/configuration.py

@@ -8,6 +8,15 @@ from ...utils.perturbation import SineWavePerturbationFunctionHolder, Perturbati
 
 
 class PerturbationConfiguration(BaseModel, InMemoryEntity):
+    """
+    Configuration for a geometrical perturbation.
+
+    Args:
+        material (Material): The Material object.
+        perturbation_function_holder (PerturbationFunctionHolder): The perturbation function holder.
+        use_cartesian_coordinates (bool): Whether to use cartesian coordinates
+    """
+
     material: Material
     perturbation_function_holder: Union[
         SineWavePerturbationFunctionHolder, PerturbationFunctionHolder