update: fix nanoribbon armchair

Exabyte-io · Dec 28, 2024 · fb9210f · fb9210f
1 parent bfd76c2
commit fb9210f
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Showing 2 changed files with 20 additions and 21 deletions.
diff --git a/tests/py/unit/fixtures.py b/tests/py/unit/fixtures.py
@@ -547,25 +547,24 @@
             {"id": 15, "value": "C"},
         ],
         "coordinates": [
-            {"id": 0, "value": [0.041666626, 0.35000005, 0.5]},
-            {"id": 1, "value": [0.208333376, 0.34999995, 0.5]},
-            {"id": 2, "value": [0.041666626, 0.55000005, 0.5]},
-            {"id": 3, "value": [0.208333376, 0.54999995, 0.5]},
-            {"id": 4, "value": [0.291666626, 0.45000005, 0.5]},
-            {"id": 5, "value": [0.458333376, 0.44999995, 0.5]},
-            {"id": 6, "value": [0.541666626, 0.35000005, 0.5]},
-            {"id": 7, "value": [0.708333376, 0.34999995, 0.5]},
-            {"id": 8, "value": [0.291666626, 0.65000005, 0.5]},
-            {"id": 9, "value": [0.458333376, 0.64999995, 0.5]},
-            {"id": 10, "value": [0.541666626, 0.55000005, 0.5]},
-            {"id": 11, "value": [0.708333376, 0.54999995, 0.5]},
-            {"id": 12, "value": [0.791666626, 0.45000005, 0.5]},
-            {"id": 13, "value": [0.958333376, 0.44999995, 0.5]},
-            {"id": 14, "value": [0.791666626, 0.65000005, 0.5]},
-            {"id": 15, "value": [0.958333376, 0.64999995, 0.5]},
+            {"id": 0, "value": [0.958333362, 0.35000006, 0.5]},
+            {"id": 1, "value": [0.791666617, 0.34999996, 0.5]},
+            {"id": 2, "value": [0.958333362, 0.550000054, 0.5]},
+            {"id": 3, "value": [0.791666617, 0.549999954, 0.5]},
+            {"id": 4, "value": [0.708333369, 0.450000057, 0.5]},
+            {"id": 5, "value": [0.541666624, 0.449999957, 0.5]},
+            {"id": 6, "value": [0.458333376, 0.35000006, 0.5]},
+            {"id": 7, "value": [0.291666631, 0.34999996, 0.5]},
+            {"id": 8, "value": [0.708333369, 0.650000051, 0.5]},
+            {"id": 9, "value": [0.541666624, 0.649999951, 0.5]},
+            {"id": 10, "value": [0.458333376, 0.550000054, 0.5]},
+            {"id": 11, "value": [0.291666631, 0.549999954, 0.5]},
+            {"id": 12, "value": [0.208333383, 0.450000057, 0.5]},
+            {"id": 13, "value": [0.041666638, 0.449999957, 0.5]},
+            {"id": 14, "value": [0.208333383, 0.650000051, 0.5]},
+            {"id": 15, "value": [0.041666638, 0.649999951, 0.5]},
         ],
         "units": "crystal",
-        # "cell": [[8.546946738, 0.0, 0.0], [-0.0, 12.336455, 0.0], [0.0, 0.0, 20.0]],
         "constraints": [],
         "labels": [],
     },

diff --git a/tests/py/unit/test_tools_build_interface.py b/tests/py/unit/test_tools_build_interface.py
@@ -62,9 +62,9 @@ def test_create_twisted_nanoribbon_interface():
     builder = NanoRibbonTwistedInterfaceBuilder()
     interface = builder.get_material(configuration)
 
-    exected_cell_vectors = [[10.990658, 0.0, 0.0], [-0.0, 11.549803, 0.0], [0.0, 0.0, 20.0]]
-    expected_coordinate = [0.552108738, 0.40054955, 0.65]
-    assertion_utils.assert_deep_almost_equal(exected_cell_vectors, interface.basis.cell.vectors_as_array)
+    expected_cell_vectors = [[15.102811, 0.0, 0.0], [0.0, 16.108175208, 0.0], [0.0, 0.0, 20.0]]
+    expected_coordinate = [0.704207885, 0.522108183, 0.65]
+    assertion_utils.assert_deep_almost_equal(expected_cell_vectors, interface.lattice.vectors)
     assertion_utils.assert_deep_almost_equal(expected_coordinate, interface.basis.coordinates.values[42])
 
 
@@ -79,7 +79,7 @@ def test_create_commensurate_supercell_twisted_interface():
     interfaces = builder.get_materials(config, post_process_parameters=config)
     assert len(interfaces) == 1
     interface = interfaces[0]
-    expected_cell_vectors =[[10.754672133, 0.0, 0.0],[5.377336066500001, 9.313819276550575, 0.0], [0.0, 0.0, 20.0]]
+    expected_cell_vectors = [[10.754672133, 0.0, 0.0], [5.377336066500001, 9.313819276550575, 0.0], [0.0, 0.0, 20.0]]
     assertion_utils.assert_deep_almost_equal(expected_cell_vectors, interface.basis.cell.vectors_as_array)
     expected_angle = 13.174
     assert interface.metadata["build"]["configuration"]["actual_twist_angle"] == expected_angle