Use isclose to compare HMR factor to 1.0.

OpenBioSim · Nov 15, 2023 · b9840b0 · b9840b0
1 parent 7cd5f7a
commit b9840b0
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/src/somd2/runner/_runner.py b/src/somd2/runner/_runner.py
@@ -522,8 +522,10 @@ def _repartition_h_mass(system, factor=1.0):
         if not isinstance(factor, float):
             raise TypeError("'factor' must be of type 'float'")
 
+        from math import isclose
+
         # Early exit if no repartitioning is required.
-        if factor == 1.0:
+        if isclose(factor, 1.0, abs_tol=1e-4):
             return
 
         from sire.morph import (