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proteneer / timemachine

Differentiate all the things!
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Fix nightly test #1319

Closed mcwitt closed 2 months ago

mcwitt commented 2 months ago

Fixes a nightly test failure introduced by #1309.

mcwitt commented 2 months ago

Did not realize you could call run_sims_hrex without providing md_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