Implement ContextCache.empty() and fix bug in tests

choderalab · Feb 14, 2017 · f421b45 · f421b45
1 parent 94122cd
commit f421b45
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diff --git a/openmmtools/cache.py b/openmmtools/cache.py
@@ -318,6 +318,10 @@ def time_to_live(self):
     def time_to_live(self, new_time_to_live):
         self._lru.time_to_live = new_time_to_live
 
+    def empty(self):
+        """Clear up cache and remove all Contexts."""
+        self._lru.empty()
+
     def get_context(self, thermodynamic_state, integrator):
         """Return a context in the given thermodynamic state.
 

diff --git a/openmmtools/tests/test_mcmc.py b/openmmtools/tests/test_mcmc.py
@@ -211,6 +211,7 @@ def test_context_cache():
     thermodynamic_state = ThermodynamicState(testsystem.system, 300*unit.kelvin)
 
     # By default the global context cache is used.
+    cache.global_context_cache.empty()  # Clear cache from previous tests.
     move = SequenceMove([LangevinDynamicsMove(n_steps=5), GHMCMove(n_steps=5)])
     move.apply(thermodynamic_state, sampler_state)
     assert len(cache.global_context_cache) == 2