From a52bc992e541994596b6b98cb14628a2c4045b1a Mon Sep 17 00:00:00 2001 From: b-unnit Date: Tue, 6 Jan 2026 13:35:18 -0300 Subject: [PATCH] Lowered the tolerance in the Molsym package to account for molecules like CH4 --- workflows/launch_pre_exp.py | 1 + 1 file changed, 1 insertion(+) 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)