Mol: Ensures geometry array is always of type float
@@ -154,7 +154,7 @@ class Molecule:
Angstroms.
"""
- arr = np.array(arr)
+ arr = np.array(arr, dtype=np.double)
if arr.shape[1] != 4:
raise AttributeError("Molecule: Molecule should be shape (N, 4) not %d." % arr.shape[1])
