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0.24.0 release #1146

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2 of 3 tasks
jchodera opened this issue Feb 18, 2019 · 6 comments
Closed
2 of 3 tasks

0.24.0 release #1146

jchodera opened this issue Feb 18, 2019 · 6 comments
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@jchodera
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jchodera commented Feb 18, 2019

@andrrizzi : What do you think about the following release plans?

  • Cut a 0.24.0 release (status file support) and a new conda package that requires openmmtools >=0.17.0
  • Cut a new openmmtools 0.18.0 release now that multistate samplers were brought in with Bring multistate samplers into openmmtools openmmtools#398
  • Switch yank to use the the multistate samplers from openmmtools >=0.18.0 for a planned 0.25.0 release; test extensively before release in case we need to go to openmmtools 0.18.1

If this sounds good to you, I can start this process under your supervision.

@andrrizzi
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Sounds like a plan! We might as well add a warning in multistate.__init__() deprecating the module before releasing 0.24.0.

@jchodera
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Sounds good! Can you add that deprecation warning, @andrrizzi ?

@andrrizzi
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Will do!

@jchodera
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@andrrizzi : While you're working on adding multistate sampler tests to openmmtools, can you also make the changes here to yank to switch to using those multistate samplers, just so we don't get confused and edit anything here?

@andrrizzi
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Sounds good! To be clear, @hannahbrucemacdonald already ported the multistate sampler tests to openmmtools. I'm just adding another one specific to #1130 .

@jchodera
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Yes, of course! We had never created MPI tests for those classes.

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