Increase number of samples in multistate sampler tests to avoid MBAR nans
@@ -124,7 +124,7 @@ class TestMultiPhaseAnalyzer(object):
"""Shared test cases and variables."""
cls.checkpoint_interval = 2
# Make sure we collect the same number of samples for all tests to avoid instabilities in MBAR.
- cls.n_steps = int(np.ceil(25 / cls.N_SAMPLERS))
+ cls.n_steps = int(np.ceil(100 / cls.N_SAMPLERS))
# Test case with host guest in vacuum at 3 different positions and alchemical parameters.
# -----------------------------------------------------------------------------------------
