update: add vacuum to twisted interface

Exabyte-io · Oct 31, 2024 · cee4a64 · cee4a64
1 parent da73c3a
commit cee4a64
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diff --git a/src/py/mat3ra/made/tools/build/interface/builders.py b/src/py/mat3ra/made/tools/build/interface/builders.py
@@ -15,6 +15,7 @@
     rotate,
     translate_by_vector,
     add_vacuum_sides,
+    add_vacuum,
 )
 from ...analyze import get_chemical_formula
 from ...convert import to_ase, from_ase, to_pymatgen, PymatgenInterface, ASEAtoms
@@ -373,6 +374,8 @@ def _post_process(
             )
             interface = merge_materials([new_substrate, new_film], merge_dangerously=True)
             interface.metadata["actual_twist_angle"] = item.angle
+            if item.configuration.vacuum != 0:
+                interface = add_vacuum(interface, item.configuration.vacuum)
             interfaces.append(interface)
         return interfaces
 

diff --git a/src/py/mat3ra/made/tools/build/interface/configuration.py b/src/py/mat3ra/made/tools/build/interface/configuration.py
@@ -40,6 +40,7 @@ class TwistedInterfaceConfiguration(BaseConfiguration):
     substrate: Optional[Material] = None
     twist_angle: float = 0.0
     distance_z: float = 3.0
+    vacuum: float = 0.0
 
     @property
     def _json(self):