From 5ac9c31cf1f23566c3d61af23dde9460e44f915e Mon Sep 17 00:00:00 2001 From: Jintao_O Date: Wed, 20 Nov 2024 04:09:09 +0200 Subject: [PATCH] Return full list of conf --- arc/species/conformers.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/species/conformers.py b/arc/species/conformers.py index 2924c0bcdf..88e64d7fa4 100644 --- a/arc/species/conformers.py +++ b/arc/species/conformers.py @@ -304,7 +304,7 @@ def generate_conformers(mol_list: Union[List[Molecule], Molecule], if not return_all_conformers: return lowest_confs, hypothetical_num_comb, len(torsions), number_of_heavy_atoms else: - return lowest_confs, new_conformers, hypothetical_num_comb, len(torsions), number_of_heavy_atoms + return lowest_confs, conformers + new_conformers, hypothetical_num_comb, len(torsions), number_of_heavy_atoms def deduce_new_conformers(label, conformers, torsions, tops, mol_list, smeared_scan_res=None, plot_path=None,