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Fix feptasks.minimize()'s minimisation_steps argument #1086

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zhang-ivy opened this issue Aug 18, 2022 · 1 comment · May be fixed by #1141
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Fix feptasks.minimize()'s minimisation_steps argument #1086

zhang-ivy opened this issue Aug 18, 2022 · 1 comment · May be fixed by #1141
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@ijpulidos
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0.11.0: New top-l...

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@zhang-ivy
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zhang-ivy commented Aug 18, 2022 •
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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: #1065 (comment)

related: #1083
@ijpulidos ijpulidos mentioned this issue Aug 19, 2022
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@zhang-ivy zhang-ivy added this to the 0.10.2 Bugfix release milestone Oct 18, 2022
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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.

@ijpulidos ijpulidos linked a pull request Jan 13, 2023 that will close this issue
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WIP -- intuitive handling of minimization steps kwarg choderalab/perses
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