Fix to use np.float64

spglib · Oct 30, 2024 · 32c1a88 · 32c1a88
1 parent d56d17d
commit 32c1a88
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Showing 5 changed files with 9 additions and 9 deletions.
diff --git a/src/spinspg/group.py b/src/spinspg/group.py
@@ -238,7 +238,7 @@ def get_primitive_spin_symmetry(
         W = solve_procrustes(new_magmoms, perm_magmoms)
         if spin_only_group.contain(W):
             # Chose W as identify if W belongs to the spin only group
-            W = np.eye(3, dtype=np.float_)
+            W = np.eye(3, dtype=np.float64)
 
         new_magmoms = new_magmoms @ W.T
         if np.max(np.linalg.norm(new_magmoms - perm_magmoms, axis=1)) < mag_symprec:
@@ -276,7 +276,7 @@ def get_primitive_spin_symmetry(
             W = solve_procrustes(new_magmoms, perm_magmoms)
             if spin_only_group.contain(W):
                 # Chose W as identify if W belongs to the spin only group
-                W = np.eye(3, dtype=np.float_)
+                W = np.eye(3, dtype=np.float64)
 
             new_magmoms = new_magmoms @ W.T
             if np.max(np.linalg.norm(new_magmoms - perm_magmoms, axis=1)) < mag_symprec:

diff --git a/src/spinspg/utils.py b/src/spinspg/utils.py
@@ -8,7 +8,7 @@
 from typing_extensions import TypeAlias  # for Python<3.10
 
 NDArrayInt: TypeAlias = NDArray[np.int_]
-NDArrayFloat: TypeAlias = NDArray[np.float_]
+NDArrayFloat: TypeAlias = NDArray[np.float64]
 
 
 def ndarray2d_to_integer_tuple(array: NDArrayFloat) -> tuple[tuple[Any]]:

diff --git a/tests/conftest.py b/tests/conftest.py
@@ -21,7 +21,7 @@ def fcc():
             [1, 0, 0],
             [1, 0, 0],
         ],
-        dtype=np.float_,
+        dtype=np.float64,
     )
     return lattice, positions, numbers, magmoms
 

diff --git a/tests/test_pointgroup.py b/tests/test_pointgroup.py
@@ -121,7 +121,7 @@ def test_get_integer_point_group_3m():
                 [0, 0, 1],
             ],
         ],
-        dtype=np.float_,
+        dtype=np.float64,
     )
     P, rotations = get_integer_point_group(cart_rotations)
 

diff --git a/tests/test_spin.py b/tests/test_spin.py
@@ -11,7 +11,7 @@ def nonmagnetic():
             [0, 0, 0],
             [0, 0, 0],
         ],
-        dtype=np.float_,
+        dtype=np.float64,
     )
     return magmoms_nonmagnetic
 
@@ -23,7 +23,7 @@ def collinear():
             [0, 0, 1],
             [0, 0, -2],
         ],
-        dtype=np.float_,
+        dtype=np.float64,
     )
     return magmoms_collinear
 
@@ -35,7 +35,7 @@ def coplanar():
             [0, 0, 1],
             [0, 1, 0],
         ],
-        dtype=np.float_,
+        dtype=np.float64,
     )
     return magmoms_coplanar
 
@@ -48,7 +48,7 @@ def noncoplanar():
             [0, 1, 0],
             [0, 0, 1],
         ],
-        dtype=np.float_,
+        dtype=np.float64,
     )
     return magmoms_noncoplanar