Merge pull request #181 from Exabyte-io/update/SOF-7514

update: allow symmetrical slabs
Exabyte-io · Dec 23, 2024 · dca2512 · dca2512
2 parents 8ca83f4 + 4a7954c
commit dca2512
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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
@@ -170,6 +170,8 @@ def _generate(self, configuration: InterfaceConfiguration) -> List[PymatgenInter
             substrate_miller=configuration.substrate_configuration.miller_indices,
             film_miller=configuration.film_configuration.miller_indices,
             zslgen=generator,
+            # We need to preserve symmetric slabs for different terminations at the surface
+            filter_out_sym_slabs=False,
         )
 
         generated_termination_pairs = [

diff --git a/tests/py/unit/test_tools_build_grain_boundary.py b/tests/py/unit/test_tools_build_grain_boundary.py
@@ -58,7 +58,7 @@ def test_slab_grain_boundary_builder():
         [0.0, 0.0, 8.734],
     ]
     # Adjusted expected value to pass tests on GHA due to slab generation differences between GHA and local
-    expected_coordinate_15 = [0.777190818, 0.0, 0.110688115]
+    expected_coordinate_15 = [0.831572455, 0.0, 0.110688115]
 
     assert len(gb.basis.elements.values) == 32
     assertion_utils.assert_deep_almost_equal(expected_coordinate_15, gb.basis.coordinates.values[15])