From 22ffb0429bddf567ce486acea478ef028c6d7616 Mon Sep 17 00:00:00 2001 From: Calvin Date: Sun, 22 Dec 2024 14:37:54 +0200 Subject: [PATCH] Fix parameter passing --- arc/job/adapters/ts/heuristics.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/job/adapters/ts/heuristics.py b/arc/job/adapters/ts/heuristics.py index 3dc46ddc18..9144c35159 100644 --- a/arc/job/adapters/ts/heuristics.py +++ b/arc/job/adapters/ts/heuristics.py @@ -1109,7 +1109,7 @@ def crest_ts_conformer_search(xyz_guess: dict, a_atom: int, h_atom: int, b_atom: # Write coords to coords.ref file symbols = xyz_guess['symbols'] - converted_coords = str_to_str(xyz_str=xyz_guess['coords'], reverse_atoms=True, convert_to="bohr") + converted_coords = str_to_str(xyz_str=xyz_to_str(xyz_guess), reverse_atoms=True, convert_to="bohr") coords_ref_content = f"$coord\n{converted_coords}\n$end\n" coords_ref_path = os.path.join(path, 'coords.ref')