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Update statistical inefficiency calculation with statistical_inefficiency in alchemlyb 2.1.0 #250

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merged 3 commits into from
Jun 29, 2023
Merged

Update statistical inefficiency calculation with statistical_inefficiency in alchemlyb 2.1.0 #250

merged 3 commits into from
Jun 29, 2023

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VOD555
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@VOD555 VOD555 commented Jun 28, 2023

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orbeckst
orbeckst requested changes Jun 28, 2023
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  • update CHANGES
  • update alchemlyb and pymbar versions

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I'll ignore the other failures, see PR #249 for discussion.

@orbeckst orbeckst self-assigned this Jun 28, 2023
@orbeckst orbeckst linked an issue Jun 28, 2023 that may be closed by this pull request
update to use pymbar >= 4.0 #246
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With alchemlyb >= 2 we can also go back to MBAR (AutoMBAR is not necessary anymore is/will be removed from alchemlyb) basically revert PR #234.

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increased required versions for alchemlyb and pymbar
68113ac 
- pymbar >= 4
- alchemlyb >= 2
- update CHANGES (and some other fixes)
@orbeckst orbeckst merged commit 5b8aa3d into develop Jun 29, 2023
@orbeckst orbeckst deleted the alchemlyb_SI branch June 29, 2023 01:22
@orbeckst orbeckst mentioned this pull request Jun 29, 2023
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update to use pymbar >= 4.0
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