From 9355e30fa726c860796ad44a77836e8adb25ee54 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Mon, 25 Mar 2024 09:19:32 +0000 Subject: [PATCH] Add default _has_nagl flag. --- python/BioSimSpace/Parameters/_Protocol/_openforcefield.py | 3 +++ .../Sandpit/Exscientia/Parameters/_Protocol/_openforcefield.py | 3 +++ 2 files changed, 6 insertions(+) diff --git a/python/BioSimSpace/Parameters/_Protocol/_openforcefield.py b/python/BioSimSpace/Parameters/_Protocol/_openforcefield.py index 5cb2d6c8e..7c3aed05a 100644 --- a/python/BioSimSpace/Parameters/_Protocol/_openforcefield.py +++ b/python/BioSimSpace/Parameters/_Protocol/_openforcefield.py @@ -73,6 +73,9 @@ _openff = _try_import("openff") +# Initialise the NAGL support flag. +_has_nagl = False + if _have_imported(_openff): from openff.interchange import Interchange as _Interchange from openff.toolkit.topology import Molecule as _OpenFFMolecule diff --git a/python/BioSimSpace/Sandpit/Exscientia/Parameters/_Protocol/_openforcefield.py b/python/BioSimSpace/Sandpit/Exscientia/Parameters/_Protocol/_openforcefield.py index 5cb2d6c8e..7c3aed05a 100644 --- a/python/BioSimSpace/Sandpit/Exscientia/Parameters/_Protocol/_openforcefield.py +++ b/python/BioSimSpace/Sandpit/Exscientia/Parameters/_Protocol/_openforcefield.py @@ -73,6 +73,9 @@ _openff = _try_import("openff") +# Initialise the NAGL support flag. +_has_nagl = False + if _have_imported(_openff): from openff.interchange import Interchange as _Interchange from openff.toolkit.topology import Molecule as _OpenFFMolecule