Ensure supercell matrix is integer to avoid pymatgen expansion issues

kavanase · kavanase · commit 3819efc51f00 · 2024-11-17T20:59:25.000-05:00
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]
             )

Original file line number	Diff line number	Diff line change
`@@ -1388,6 +1388,7 @@ def __init__(`
`1388`	`1388`	`self.primitive_structure = primitive_structure`
`1389`	`1389`	`self.supercell_matrix = supercell_matrix`
`1390`	`1390`
	`1391`	`+ self.supercell_matrix = np.rint(self.supercell_matrix).astype(int) # round to nearest integer`
`1391`	`1392`	`self.primitive_structure = Structure.from_sites(`
`1392`	`1393`	`[site.to_unit_cell() for site in self.primitive_structure]`
`1393`	`1394`	`)`