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Return full list of conf
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JintaoWu98 committed Dec 3, 2024
1 parent 7084c6f commit 5ac9c31
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion arc/species/conformers.py
Original file line number Diff line number Diff line change
Expand Up @@ -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,
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