Ensure supercell matrix is integer to avoid pymatgen expansion issues

SMTG-Bham · Nov 18, 2024 · 3819efc · 3819efc
1 parent e41f41a
commit 3819efc
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/doped/generation.py b/doped/generation.py
@@ -1388,6 +1388,7 @@ def __init__(
                 self.primitive_structure = primitive_structure
                 self.supercell_matrix = supercell_matrix
 
+            self.supercell_matrix = np.rint(self.supercell_matrix).astype(int)  # round to nearest integer
             self.primitive_structure = Structure.from_sites(
                 [site.to_unit_cell() for site in self.primitive_structure]
             )