@mat3ra/made 2024.11.19-0 → 2024.11.26-0

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2024.11.19-0",
+    "version": "2024.11.26-0",
     "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/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/passivation/__init__.py

@@ -22,4 +22,4 @@ def get_unique_coordination_numbers(configuration: PassivationConfiguration) ->
     """
     Get the unique coordination numbers for the provided configuration as a set type.
     """
-    return CoordinationBasedPassivationBuilder().get_unique_coordination_numbers(material=configuration.material)
+    return CoordinationBasedPassivationBuilder().get_unique_coordination_numbers(material=configuration.slab)

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

package/src/py/mat3ra/made/tools/build/slab/__init__.py

@@ -14,3 +14,21 @@ def create_slab(configuration: SlabConfiguration, termination: Optional[Terminat
     builder = SlabBuilder()
     termination = termination or builder.get_terminations(configuration)[0]
     return builder.get_material(configuration, selector_parameters=SlabSelectorParameters(termination=termination))
+
+
+def create_slab_if_not(material: Material, default_slab_configuration: SlabConfiguration) -> Material:
+    """
+    Create a slab from the material if it is not a slab already. Otherwise, return the material.
+
+    Args:
+        material (Material): The material to be checked.
+        default_slab_configuration (SlabConfiguration): The default configuration to be used for creating a new slab.
+
+    Returns:
+        Material: The slab.
+    """
+    slab = material
+    if not slab.metadata or slab.metadata["build"]["configuration"]["type"] != SlabConfiguration.__name__:
+        print("The material is not a slab. Creating a new slab...")
+        slab = create_slab(default_slab_configuration)
+    return slab