fix passing seed to Sampler.from_ensemble

CederGroupHub · May 25, 2022 · ff5dec4 · ff5dec4
1 parent 44d719b
commit ff5dec4
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Showing 2 changed files with 5 additions and 3 deletions.
diff --git a/smol/moca/sampler/sampler.py b/smol/moca/sampler/sampler.py
@@ -95,7 +95,9 @@ def from_ensemble(
  if kernel_type is None:
  kernel_type = "Metropolis"
 
- mckernel = mckernel_factory(kernel_type, ensemble, step_type, *args, **kwargs)
+ mckernel = mckernel_factory(
+ kernel_type, ensemble, step_type, seed=seed, *args, **kwargs
+ )
  # get a trial trace to initialize sample container trace
  _trace = mckernel.compute_initial_trace(np.zeros(ensemble.num_sites, dtype=int))
  sample_trace = Trace(

diff --git a/tests/test_moca/test_sampler.py b/tests/test_moca/test_sampler.py
@@ -11,9 +11,9 @@
 
 
 @pytest.fixture(params=[1, 5])
-def sampler(ensemble, request):
+def sampler(ensemble, rng, request):
  sampler = Sampler.from_ensemble(
- ensemble, temperature=TEMPERATURE, nwalkers=request.param
+ ensemble, temperature=TEMPERATURE, seed=rng, nwalkers=request.param
  )
  # fix this additional attribute to sampler to access in gen occus for tests
  sampler.num_sites = ensemble.num_sites