Skip to content
New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

#

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

Jump to bottom

upgrade to use pymbar 4 #207

Closed
3 of 4 tasks
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
Labels
CI continuous integration docs enhancement estimators preprocessors
Milestone
2.0.0

Comments

@orbeckst
Copy link
Member

orbeckst commented Jul 23, 2022 •
edited
Loading

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
Closed
5 tasks
@orbeckst
Copy link
Member Author

As discussed in #208 , alchemlyb 2.x would depend on pymbar ≥ 4.0

@xiki-tempula xiki-tempula mentioned this issue Oct 16, 2022
Closed
@xiki-tempula xiki-tempula mentioned this issue Nov 6, 2022
Merged
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>
# for free to join this conversation on GitHub. Already have an account? # to comment
Assignees
No one assigned
Labels
CI continuous integration docs enhancement estimators preprocessors
Projects
None yet
Milestone
2.0.0
Development

Successfully merging a pull request may close this issue.

pymbar4 xiki-tempula/alchemlyb
1 participant
@orbeckst