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Convert the charge difference to an integer.
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lohedges committed Jul 17, 2024
1 parent 8a005c5 commit 0a7c838
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/somd2/runner/_runner.py
Original file line number Diff line number Diff line change
Expand Up @@ -179,7 +179,7 @@ def __init__(self, system, config):
# Make sure the difference is integer valued to 5 decimal places.
if not round(charge_diff, 4).is_integer():
_logger.warning("Charge difference between end states is not an integer.")
charge_diff = round(charge_diff, 4)
charge_diff = int(round(charge_diff, 4))

# Make sure the charge difference matches the expected value
# from the config.
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