Open zhang-ivy opened 2 years ago
Even if this is a minor change, this is an API breaking one. I think we should leave it to the next milestone release, where many API breaking changes will happen. We also need a docstring for the HybridCompatibilityMixin.setup
method, I'll open a new issue for that one.
minimisation_steps
, an argument tofeptasks.minimize()
, currently matches the openmmLocalEnergyMinimizer.minimize()
argumentmaxIterations
in that when its equal to 0, it will run as many steps of minimization as needed, not zero steps.minimisation_steps
should work like this instead:See thread: https://github.com/choderalab/perses/pull/1065#discussion_r948027635
related: https://github.com/choderalab/perses/issues/1083