Closed mcwitt closed 2 months ago
Did not realize you could call
run_sims_hrex
without providingmd_params.hrex_params
.Once nice to have would be to move the assert to the top of
run_sim_hrex
so that we don't run any MD before hitting that assertion you added in the previous PR (https://github.com/proteneer/timemachine/blob/master/timemachine/fe/free_energy.py#L1150)
Yes, the situation is a bit convoluted as it is, with some of the parameters in HREXParams
being used at a higher level, or extracted and passed as separate arguments. Would like to clean this up in a future PR.
Good call re moving assertion; done in https://github.com/proteneer/timemachine/pull/1319/commits/939b99ceab3c1b6210a7c531e6d1eaa4e859c624
Fixes a nightly test failure introduced by #1309.
hrex_params
toparams
in call torun_sims_hrex
. As of #1309,run_sims_hrex
asserts thathrex_params
is notNone
because it uses themax_delta_states
parameter.