update: remove filtering symmetrical slabs

Exabyte-io · Dec 18, 2024 · 5676be2 · 5676be2
1 parent 774de36
commit 5676be2
Showing 1 changed file with 5 additions and 3 deletions.
diff --git a/src/py/mat3ra/made/tools/build/slab/builders.py b/src/py/mat3ra/made/tools/build/slab/builders.py
@@ -22,19 +22,21 @@ class SlabBuilder(ConvertGeneratedItemsPymatgenStructureMixin, BaseBuilder):
     _ConfigurationType: type(SlabConfiguration) = SlabConfiguration  # type: ignore
     _GeneratedItemType: PymatgenSlab = PymatgenSlab  # type: ignore
     _SelectorParametersType: type(SlabSelectorParameters) = SlabSelectorParameters  # type: ignore
-    __configuration: SlabConfiguration
+    __configuration: SlabConfiguration = SlabConfiguration()
 
     def _generate(self, configuration: _ConfigurationType) -> List[_GeneratedItemType]:  # type: ignore
         generator = PymatgenSlabGenerator(
             initial_structure=to_pymatgen(configuration.bulk),
             miller_index=configuration.miller_indices,
             min_slab_size=configuration.thickness,
-            min_vacuum_size=0,
+            min_vacuum_size=1,
             in_unit_planes=True,
             reorient_lattice=True,
             primitive=configuration.make_primitive,
         )
-        raw_slabs = generator.get_slabs()
+        raw_slabs = generator.get_slabs(
+            filter_out_sym_slabs=False,
+        )
         self.__configuration = configuration
 
         return [self.__conditionally_convert_slab_to_orthogonal_pymatgen(slab) for slab in raw_slabs]