Closed mcwitt closed 3 months ago
awesome!
Also noticed an unrelated bug (fixed in https://github.com/proteneer/timemachine/pull/1302/commits/4587c3d7932ae1075c429e15c6b088ba0ba1ed07) that I think resulted in water_sampling_params
always being None
in the test
Since #1294, the default HREX implementation no longer relies on numpy global PRNG state. This PR modifies the signature of
attempt_neighbor_swaps_fast
to accept an explicit seed rather than generating one usingnumpy.random
and removes an associated warning.Minor unrelated change: explicitly declare integer dtypes for proposed and accepted count arrays