diff --git a/workflows/launch_pre_exp.py b/workflows/launch_pre_exp.py index 8f27e73..a703b39 100644 --- a/workflows/launch_pre_exp.py +++ b/workflows/launch_pre_exp.py @@ -256,6 +256,7 @@ def get_sym_num( """ schema = qcel.models.Molecule.from_data(xyz).dict() mol = molsym.Molecule.from_schema(schema) + mol.tol = 1e-3 pg, (paxis, saxis) = molsym.find_point_group(mol) if pg == 'D0h': return(pg, 2)