From 0aeb6ca05727222a90dee5f41548b0a6befb08f6 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Tue, 7 Jan 2025 09:24:08 +0000 Subject: [PATCH] Remove redundant optimised callback interface. [closes #269] --- src/sire/qm/_emle.py | 15 +-------------- 1 file changed, 1 insertion(+), 14 deletions(-) diff --git a/src/sire/qm/_emle.py b/src/sire/qm/_emle.py index 591ac599d..5c057cba9 100644 --- a/src/sire/qm/_emle.py +++ b/src/sire/qm/_emle.py @@ -225,23 +225,10 @@ def emle( # Create an engine from an EMLE calculator. if isinstance(calculator, _EMLECalculator): - # Determine the callback name. Use an optimised version of the callback - # if the user has specified "torchani" as the backend and is using - # "electrostatic" embedding. - if calculator._backend == "torchani" and calculator._method == "electrostatic": - try: - from emle.models import ANI2xEMLE as _ANI2xEMLE - - callback = "_sire_callback_optimised" - except: - callback = "_sire_callback" - else: - callback = "_sire_callback" - # Create the EMLE engine. engine = EMLEEngine( calculator, - callback, + "_sire_callback", cutoff, neighbour_list_frequency, False,