@@ -126,10 +126,6 @@ def test_get_symmetry(self):
126
126
self .assertAlmostEqual (
127
127
np .linalg .norm (sym .symmetrize_vectors (v ) - sym .symmetrize_tensor (v )), 0
128
128
)
129
- sym = stk .analyse .get_symmetry (structure = Al )
130
- tensor = np .zeros ((len (Al ), 3 , len (Al ), 3 ))
131
- tensor [0 , 0 , 0 , 0 ] = 1
132
- self .assertAlmostEqual (sym .symmetrize_vectors (tensor )[0 , 0 , 0 , 0 ], 1 )
133
129
134
130
def test_symmetrize_tensor (self ):
135
131
structure = Atoms (
@@ -156,6 +152,12 @@ def test_symmetrize_tensor(self):
156
152
np .random .randn (4 , len (structure ), 3 , 3 , len (structure ))
157
153
)
158
154
self .assertEqual (s_tensor .shape , (4 , len (structure ), 3 , 3 , len (structure )))
155
+ structure_displaced = structure .copy ()
156
+ structure_displaced .positions [0 , 0 ] += 0.01
157
+ sym = stk .analyse .get_symmetry (structure = structure_displaced )
158
+ tensor = np .zeros ((len (structure_displaced ), 3 , len (structure_displaced ), 3 ))
159
+ tensor [0 , 0 , 0 , 0 ] = 1
160
+ self .assertAlmostEqual (sym .symmetrize_tensor (tensor )[0 , 0 , 0 , 0 ], 1 )
159
161
160
162
def test_get_symmetry_dataset (self ):
161
163
cell = 2.2 * np .identity (3 )
0 commit comments