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Fix #269 #271

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merged 1 commit into from
Jan 7, 2025
Merged

Fix #269 #271

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15 changes: 1 addition & 14 deletions src/sire/qm/_emle.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
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