Update test_coherent_interface.py

materialsproject · Aug 8, 2024 · 12f0b39 · 12f0b39
1 parent b2b1c78
commit 12f0b39
Showing 1 changed file with 28 additions and 0 deletions.
diff --git a/tests/analysis/interfaces/test_coherent_interface.py b/tests/analysis/interfaces/test_coherent_interface.py
@@ -44,3 +44,31 @@ def test_coherent_interface_builder(self):
         # SP: this test is super fragile and the result fluctuates between 6, 30 and 42 for
         # no apparent reason. The author should fix this.
         assert len(list(builder.get_interfaces(termination=("O2_Pmmm_1", "Si_R-3m_1")))) >= 6
+
+class TestCoherentInterfaceBuilder(unittest.TestCase):
+
+    def setUp(self):
+        #build substrate & film structure
+        basis = [[0, 0, 0], [0.25, 0.25, 0.25]]
+        self.substrate = Structure(
+            Lattice.cubic(a=5.431),
+            ["Si", "Si"],
+            basis)
+        self.film = substrate = Structure(
+            Lattice.cubic(a=5.658),
+            ["Ge", "Ge"],
+            basis)
+
+    def test_termination_searching(self):
+        sub_analyzer = SubstrateAnalyzer()
+        matches = list(sub_analyzer.calculate(substrate = self.substrate, film = self.film))
+        cib = CoherentInterfaceBuilder(film_structure = self.film,
+                               substrate_structure=self.substrate,
+                               film_miller=matches[0].film_miller,
+                               substrate_miller=matches[0].substrate_miller,
+                               zslgen=sub_analyzer,termination_ftol=1e-4,label_index=True,\
+                               filting_out_sym_slabs=False)
+        self.assertTrue(cib.terminations == [('1_Ge_P4/mmm_1', '1_Si_P4/mmm_1'),\
+                                             ('1_Ge_P4/mmm_1', '2_Si_P4/mmm_1'),\
+                                             ('2_Ge_P4/mmm_1', '1_Si_P4/mmm_1'),\
+                                             ('2_Ge_P4/mmm_1', '2_Si_P4/mmm_1')],\ 'termination results wrong')