Merge pull request #246 from pyiron/symmetry_test

Add simple test for symmerty
pyiron · Apr 23, 2024 · 7cc5821 · 7cc5821
2 parents d0225c2 + 4003b2e
commit 7cc5821
Showing 1 changed file with 96 additions and 0 deletions.
diff --git a/tests/test_elastic_helper.py b/tests/test_elastic_helper.py
@@ -0,0 +1,96 @@
+import unittest
+
+import numpy as np
+
+from atomistics.workflows.elastic.symmetry import (
+    get_C_from_A2,
+    get_LAG_Strain_List,
+    get_symmetry_family_from_SGN,
+)
+
+
+class TestElasticHelper(unittest.TestCase):
+    def test_get_C_from_A2(self):
+        A2 = np.arange(21)
+        C = get_C_from_A2(A2=A2, LC="CI")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 6)
+        self.assertEqual(int(np.sum(C)), 4)
+        C = get_C_from_A2(A2=A2, LC="HI")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 25)
+        self.assertEqual(int(np.sum(C)), 17)
+        C = get_C_from_A2(A2=A2, LC="RI")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 25)
+        self.assertEqual(int(np.sum(C)), 16)
+        C = get_C_from_A2(A2=A2, LC="RII")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 25)
+        self.assertEqual(int(np.sum(C)), 17)
+        C = get_C_from_A2(A2=A2, LC="TI")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 9)
+        self.assertEqual(int(np.sum(C)), 8)
+        C = get_C_from_A2(A2=A2, LC="TII")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 11)
+        self.assertEqual(int(np.sum(C)), 9)
+        C = get_C_from_A2(A2=A2, LC="O")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 14)
+        self.assertEqual(int(np.sum(C)), 12)
+        C = get_C_from_A2(A2=A2, LC="M")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 14)
+        self.assertEqual(int(np.sum(C)), 58)
+        C = get_C_from_A2(A2=A2, LC="N")
+        self.assertEqual(C.shape, (6, 6))
+        self.assertEqual(int(sum(np.diag(C))), 12)
+        self.assertEqual(int(np.sum(C)), 72)
+
+    def test_get_LAG_Strain_List(self):
+        Lag_strain_lst = get_LAG_Strain_List(LC="CI")
+        self.assertEqual(len(Lag_strain_lst), 3)
+        Lag_strain_lst = get_LAG_Strain_List(LC="HI")
+        self.assertEqual(len(Lag_strain_lst), 5)
+        Lag_strain_lst = get_LAG_Strain_List(LC="RI")
+        self.assertEqual(len(Lag_strain_lst), 6)
+        Lag_strain_lst = get_LAG_Strain_List(LC="RII")
+        self.assertEqual(len(Lag_strain_lst), 7)
+        Lag_strain_lst = get_LAG_Strain_List(LC="TI")
+        self.assertEqual(len(Lag_strain_lst), 6)
+        Lag_strain_lst = get_LAG_Strain_List(LC="TII")
+        self.assertEqual(len(Lag_strain_lst), 7)
+        Lag_strain_lst = get_LAG_Strain_List(LC="O")
+        self.assertEqual(len(Lag_strain_lst), 9)
+        Lag_strain_lst = get_LAG_Strain_List(LC="M")
+        self.assertEqual(len(Lag_strain_lst), 13)
+        Lag_strain_lst = get_LAG_Strain_List(LC="N")
+        self.assertEqual(len(Lag_strain_lst), 21)
+
+    def test_get_symmetry_family_from_SGN(self):
+        LC = get_symmetry_family_from_SGN(SGN=1)
+        self.assertEqual(LC, "N")
+        LC = get_symmetry_family_from_SGN(SGN=3)
+        self.assertEqual(LC, "M")
+        LC = get_symmetry_family_from_SGN(SGN=16)
+        self.assertEqual(LC, "O")
+        LC = get_symmetry_family_from_SGN(SGN=75)
+        self.assertEqual(LC, "TII")
+        LC = get_symmetry_family_from_SGN(SGN=89)
+        self.assertEqual(LC, "TI")
+        LC = get_symmetry_family_from_SGN(SGN=143)
+        self.assertEqual(LC, "RII")
+        LC = get_symmetry_family_from_SGN(SGN=149)
+        self.assertEqual(LC, "RI")
+        LC = get_symmetry_family_from_SGN(SGN=168)
+        self.assertEqual(LC, "HII")
+        LC = get_symmetry_family_from_SGN(SGN=177)
+        self.assertEqual(LC, "HI")
+        LC = get_symmetry_family_from_SGN(SGN=195)
+        self.assertEqual(LC, "CII")
+        LC = get_symmetry_family_from_SGN(SGN=207)
+        self.assertEqual(LC, "CI")
+        with self.assertRaises(ValueError):
+            get_symmetry_family_from_SGN(SGN=231)