perses
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Fix feptasks.minimize()'s minimisation_steps argument
minimisation_steps
, an argument to feptasks.minimize()
, currently matches the openmm LocalEnergyMinimizer.minimize()
argument maxIterations
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:
- None should be interpreted to run until tolerance is reached
- 0 should be interpreted to run 0 steps
See thread: https://github.com/choderalab/perses/pull/1065#discussion_r948027635
related: https://github.com/choderalab/perses/issues/1083
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.