Merge branch 'master' of https://github.com/jinlhr542/pymatgen

materialsproject · Aug 8, 2024 · dcfeb00 · dcfeb00
2 parents 83d0b4a + f9bb6fc
commit dcfeb00
Showing 1 changed file with 21 additions and 21 deletions.
diff --git a/tests/analysis/interfaces/test_coherent_interface.py b/tests/analysis/interfaces/test_coherent_interface.py
@@ -48,30 +48,30 @@ def test_coherent_interface_builder(self):
         # 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):
 
+class TestCoherentInterfaceBuilder(unittest.TestCase):
     def setUp(self):
-        #build substrate & film structure
+        # 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)
+        self.substrate = Structure(Lattice.cubic(a=5.431), ["Si", "Si"], basis)
+        self.film = 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')
+        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,
+        )
+        assert 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"