collate=True for topology creation

OpenFreeEnergy · Feb 3, 2025 · 2befd22 · 2befd22
1 parent b8062f0
commit 2befd22
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/src/pontibus/protocols/solvation/base.py b/src/pontibus/protocols/solvation/base.py
@@ -195,7 +195,7 @@ def _get_omm_objects(
             )
 
         # Get omm objects back
-        omm_topology = interchange.to_openmm_topology()
+        omm_topology = interchange.to_openmm_topology(collate=True)
         omm_system = interchange.to_openmm_system(
             hydrogen_mass=settings["forcefield_settings"].hydrogen_mass
         )

diff --git a/src/pontibus/tests/utils/test_interchange_packmol.py b/src/pontibus/tests/utils/test_interchange_packmol.py
@@ -383,7 +383,7 @@ def omm_system(self, interchange_system):
     def omm_topology(self, interchange_system):
         interchange, _ = interchange_system
 
-        return interchange.to_openmm_topology()
+        return interchange.to_openmm_topology(collate=True)
 
     @pytest.fixture(scope="class")
     def nonbonds(self, omm_system):