From 06bf5ec06fb28c84798024ff62f8238b0aecc199 Mon Sep 17 00:00:00 2001 From: Xiaorui Dong Date: Mon, 11 Dec 2023 16:05:00 -0500 Subject: [PATCH] Fix gaussian scheme parser Unbounded variable --- rdmc/external/logparser/utils.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rdmc/external/logparser/utils.py b/rdmc/external/logparser/utils.py index 465f3ee1..02e864a1 100644 --- a/rdmc/external/logparser/utils.py +++ b/rdmc/external/logparser/utils.py @@ -119,6 +119,7 @@ def scheme_to_dict(scheme_str: str) -> dict: scheme_dict = schemes['LOT'] scheme_dict['method'] = arg.strip() elif arg in BASIS_SETS: + scheme_dict = schemes['LOT'] scheme_dict['basis_set'] = arg.strip() else: schemes[arg.strip()] = True