Skip to content

Commit ba8d99f

Browse files
committed
Fix argument passing in crest_ts_conformer_search for H abstraction
1 parent 8fb0055 commit ba8d99f

File tree

1 file changed

+1
-1
lines changed

1 file changed

+1
-1
lines changed

arc/job/adapters/ts/heuristics.py

+1-1
Original file line numberDiff line numberDiff line change
@@ -1075,7 +1075,7 @@ def h_abstraction(arc_reaction: 'ARCReaction',
10751075

10761076
try:
10771077
h_abs_atoms_dict = get_h_abs_atoms(df_dmat)
1078-
crest_path = crest_ts_conformer_search(xyz_guess_crest, a, h, b, path=path)
1078+
crest_path = crest_ts_conformer_search(xyz_guess_crest, h_abs_atoms_dict["A"], h_abs_atoms_dict["H"], h_abs_atoms_dict["B"], path=path)
10791079
crest_paths.append(crest_path)
10801080
except (ValueError, KeyError) as e:
10811081
logger.error(f"Could not determine the H abstraction atoms, got:\n{e}")

0 commit comments

Comments
 (0)