update: sort returns

src/py/mat3ra/made/tools/build/passivation/__init__.py

@@ -1,4 +1,4 @@
-from typing import Union
+from typing import Union, List
 
 from mat3ra.made.material import Material
 from .configuration import PassivationConfiguration
@@ -23,7 +23,7 @@ def create_passivation(
 def get_unique_coordination_numbers(
     configuration: PassivationConfiguration,
     cutoff: float = 3.0,
-) -> set:
+) -> List[int]:
     """
     Get the unique coordination numbers for the provided passivation configuration as a set type.
         Considers the coordination threshold and shadowing radius from the builder parameters if provided.

src/py/mat3ra/made/tools/build/passivation/builders.py

@@ -1,4 +1,4 @@
-from typing import Dict, List, Set
+from typing import Dict, List
 from mat3ra.made.material import Material
 from pydantic import BaseModel, Field
 import numpy as np
@@ -281,7 +281,7 @@ def get_undercoordinated_atom_indices(self, material: Material) -> List[int]:
         coordination_numbers = self.get_coordination_numbers(material)
         return [idx for idx, number in coordination_numbers.items() if number <= self.coordination_threshold]
 
-    def get_unique_coordination_numbers(self, material: Material) -> Set[int]:
+    def get_unique_coordination_numbers(self, material: Material) -> List[int]:
         """
         Get the unique coordination numbers for all atoms in the material.
 
@@ -292,7 +292,7 @@ def get_unique_coordination_numbers(self, material: Material) -> Set[int]:
             Set[int]: A set of unique coordination numbers present in the material.
         """
         coordination_numbers = self.get_coordination_numbers(material)
-        return set(coordination_numbers.values())
+        return sorted(list(set(coordination_numbers.values())))
 
     angle_tolerance: float = Field(0.1, description="Tolerance for comparing angles between bond vectors.")
     max_bonds_to_passivate: int = Field(