From 8fb00556fc768fc4640e4e6ef21de417ea7c25c6 Mon Sep 17 00:00:00 2001 From: Calvin Date: Sat, 21 Dec 2024 23:50:00 +0200 Subject: [PATCH] Code cleanup --- arc/job/adapters/ts/heuristics.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/arc/job/adapters/ts/heuristics.py b/arc/job/adapters/ts/heuristics.py index 69cf3da7c0..dd4b7f8b2f 100644 --- a/arc/job/adapters/ts/heuristics.py +++ b/arc/job/adapters/ts/heuristics.py @@ -1075,9 +1075,6 @@ def h_abstraction(arc_reaction: 'ARCReaction', try: h_abs_atoms_dict = get_h_abs_atoms(df_dmat) - a = extract_digits(h_abs_atoms_dict['A']) - h = extract_digits(h_abs_atoms_dict['H']) - b = extract_digits(h_abs_atoms_dict['B']) crest_path = crest_ts_conformer_search(xyz_guess_crest, a, h, b, path=path) crest_paths.append(crest_path) except (ValueError, KeyError) as e: