add test into test_surface.py

materialsproject · Aug 8, 2024 · 4cadfdd · 4cadfdd
1 parent 1d04f88
commit 4cadfdd
Showing 1 changed file with 40 additions and 2 deletions.
diff --git a/tests/core/test_surface.py b/tests/core/test_surface.py
@@ -25,7 +25,7 @@
 from pymatgen.symmetry.groups import SpaceGroup
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 from pytest import approx
-
+from pymatgen.analysis.interfaces import CoherentInterfaceBuilder, SubstrateAnalyzer
 
 class TestSlab(PymatgenTest):
     def setUp(self):
@@ -689,7 +689,7 @@ def test_previous_reconstructions(self):
             assert any(len(match.group_structures([struct, slab])) == 1 for slab in slabs)
 
 
-class MillerIndexFinderTests(PymatgenTest):
+class TestMillerIndexFinder(PymatgenTest):
     def setUp(self):
         self.cscl = Structure.from_spacegroup("Pm-3m", Lattice.cubic(4.2), ["Cs", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]])
         self.Fe = Structure.from_spacegroup("Im-3m", Lattice.cubic(2.82), ["Fe"], [[0, 0, 0]])
@@ -846,3 +846,41 @@ def test_miller_index_from_sites(self):
         s3 = np.array([1.1595, 0.66943764, 0.9065])
         hkl = miller_index_from_sites(matrix, [s1, s2, s3])
         assert hkl == (2, -1, 0)
+
+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; the correct list should be:
+[('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')].
+""")
+
+if __name__ == "__main__":
+    unittest.main()