From 3819efc51f00809083eb36b0ea3808808d1e26b9 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sun, 17 Nov 2024 20:58:30 -0500 Subject: [PATCH] Ensure supercell matrix is integer to avoid `pymatgen` expansion issues --- doped/generation.py | 1 + 1 file changed, 1 insertion(+) diff --git a/doped/generation.py b/doped/generation.py index 1d2a8d17..a9b8fbd7 100644 --- 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] )