Small fix for missing mkdir command in VASP file writing (when POTC…

…ARs not available)
SMTG-Bham · Jun 5, 2024 · ecc044e · ecc044e
1 parent ff209d3
commit ecc044e
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/doped/vasp.py b/doped/vasp.py
@@ -533,6 +533,7 @@ def write_input(
  if not str(e).startswith("NELECT") or not potcar_spec:
  raise e
 
+ os.makedirs(output_path, exist_ok=True)
  with zopen(os.path.join(output_path, "POTCAR.spec"), "wt") as pot_spec_file:
  pot_spec_file.write("\n".join(self.potcar_symbols))