From ecc044eab36534d0f0940982d61e6315ffe26740 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Wed, 5 Jun 2024 14:52:23 -0400 Subject: [PATCH] Small fix for missing `mkdir` command in VASP file writing (when POTCARs not available) --- doped/vasp.py | 1 + 1 file changed, 1 insertion(+) diff --git a/doped/vasp.py b/doped/vasp.py index f50cb967..a7a5dc02 100644 --- 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))