From 369cd9f95e52e0def73d1d926dc7dd91f5066f81 Mon Sep 17 00:00:00 2001 From: Benjamin Pritchard Date: Wed, 10 Jan 2024 22:18:10 -0500 Subject: [PATCH] Remove unused molecule fields --- qcfractal/qcfractal/components/molecules/socket.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/qcfractal/qcfractal/components/molecules/socket.py b/qcfractal/qcfractal/components/molecules/socket.py index c18913648..6f07eea6d 100644 --- a/qcfractal/qcfractal/components/molecules/socket.py +++ b/qcfractal/qcfractal/components/molecules/socket.py @@ -61,9 +61,6 @@ def molecule_to_orm(molecule: Molecule) -> MoleculeORM: mol_dict["identifiers"]["molecule_hash"] = mol_dict["molecule_hash"] mol_dict["identifiers"]["molecular_formula"] = molecule.get_molecular_formula() - mol_dict["fix_com"] = True - mol_dict["fix_orientation"] = True - return MoleculeORM(**mol_dict) def add(