Use np.ascontiguousarray rather than np.array (#50)

grimme-lab · May 4, 2021 · 43a680b · 43a680b
1 parent bc55eeb
commit 43a680b
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Showing 2 changed files with 11 additions and 10 deletions.
diff --git a/xtb/interface.py b/xtb/interface.py
@@ -276,23 +276,23 @@ def __init__(
             raise ValueError("Dimension missmatch between numbers and positions")
 
         self._natoms = len(numbers)
-        _numbers = np.array(numbers, dtype="i4")
-        _positions = np.array(positions, dtype=float)
+        _numbers = np.ascontiguousarray(numbers, dtype="i4")
+        _positions = np.ascontiguousarray(positions, dtype=float)
 
         _charge = _ref("double", charge)
         _uhf = _ref("int", uhf)
 
         if lattice is not None:
             if lattice.size != 9:
                 raise ValueError("Invalid lattice provided")
-            _lattice = np.array(lattice, dtype="float")
+            _lattice = np.ascontiguousarray(lattice, dtype="float")
         else:
             _lattice = None
 
         if periodic is not None:
             if periodic.size != 3:
                 raise ValueError("Invalid periodicity provided")
-            _periodic = np.array(periodic, dtype="bool")
+            _periodic = np.ascontiguousarray(periodic, dtype="bool")
         else:
             _periodic = None
 
@@ -336,12 +336,12 @@ def update(
 
         if 3 * len(self) != positions.size:
             raise ValueError("Dimension missmatch for positions")
-        _positions = np.array(positions, dtype="float")
+        _positions = np.ascontiguousarray(positions, dtype="float")
 
         if lattice is not None:
             if lattice.size != 9:
                 raise ValueError("Invalid lattice provided")
-            _lattice = np.array(lattice, dtype="float")
+            _lattice = np.ascontiguousarray(lattice, dtype="float")
         else:
             _lattice = None
 
@@ -724,9 +724,9 @@ def set_external_charges(
                 "Dimension missmatch between atomic numbers and cartesian coordinates"
             )
 
-        _numbers = np.array(numbers, dtype="i4")
-        _charges = np.array(charges, dtype=float)
-        _positions = np.array(positions, dtype=float)
+        _numbers = np.ascontiguousarray(numbers, dtype="i4")
+        _charges = np.ascontiguousarray(charges, dtype=float)
+        _positions = np.ascontiguousarray(positions, dtype=float)
 
         _lib.xtb_setExternalCharges(
             self._env,

diff --git a/xtb/test_interface.py b/xtb/test_interface.py
@@ -141,7 +141,8 @@ def test_gfn2_xtb_0d():
             [ 5.41408424778406,-9.49239668625902,-0.11022772492007],
             [ 8.31919801555568,-9.74947502841788, 1.56539243085954],
             [ 8.31511620712388,-9.76854236502758,-1.79108242206824],
-        ]
+        ],
+        order="F",
     )
     gradient = np.array(
         [