diff --git a/src/somd2/runner/_runner.py b/src/somd2/runner/_runner.py index 8e33516..78e58de 100644 --- a/src/somd2/runner/_runner.py +++ b/src/somd2/runner/_runner.py @@ -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.