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upgrade to use pymbar 4 #207

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orbeckst opened this issue Jul 23, 2022 · 1 comment · Fixed by #268
Closed
3 of 4 tasks

upgrade to use pymbar 4 #207

orbeckst opened this issue Jul 23, 2022 · 1 comment · Fixed by #268
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CI continuous integration docs enhancement estimators preprocessors
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2.0.0

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@orbeckst
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orbeckst commented Jul 23, 2022 •
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pymbar 4 has been released and pymbar 3 will not be maintained anymore (see Discussion #205 ). (Addendum: there now seems to be LTS for 3.x, see #205 )

alchemlyb will move to pymbar 4 and we need to
@orbeckst orbeckst added this to the 2.0.0 milestone Jul 23, 2022
@orbeckst orbeckst mentioned this issue Jul 26, 2022
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@orbeckst
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As discussed in #208 , alchemlyb 2.x would depend on pymbar ≥ 4.0

@xiki-tempula xiki-tempula mentioned this issue Oct 16, 2022
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@xiki-tempula xiki-tempula mentioned this issue Nov 6, 2022
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orbeckst added a commit that referenced this issue Dec 12, 2022
@xiki-tempula @orbeckst
pymbar4 (#268)
9b46988 
* fix #207 
* switch from pymbar 3 to pymbar 4 (minimal requirement pymbar>=4)
* remove deprecated AutoMBAR
* change estimators.MBAR kwarg method from "hybr" to "robust"
* docs: note pymbar 4.x for 2.0
* update tests
* Update CHANGES

Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
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