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Add alchemlyb=1.0.1 to dev environment#78

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Roy-Haolin-Du merged 1 commit intomichellab:mainfrom
Roy-Haolin-Du:main
Feb 9, 2026
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Add alchemlyb=1.0.1 to dev environment#78
Roy-Haolin-Du merged 1 commit intomichellab:mainfrom
Roy-Haolin-Du:main

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Description

Add alchemlyb=1.0.1 to dev environment for longer term switch to pymbar 4.

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  • Ready to go

@fjclark
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fjclark commented Feb 9, 2026

Thanks Roy!

As mentioned in #66 we should definitely switch to pymbar>=4 and just use the robust solver settings at some point, though we should definitely do a few tests to make sure this doesn't change results.

@Roy-Haolin-Du
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Roy-Haolin-Du commented Feb 9, 2026

Yes, definitely! I’m starting to plan.
This alchemlyb was just a small mistake, I forgot to add to the dev yaml file.
Also a remind to myself about pymbar 4.
Thanks.

@Roy-Haolin-Du Roy-Haolin-Du merged commit 565b9e9 into michellab:main Feb 9, 2026
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Roy-Haolin-Du added a commit to Roy-Haolin-Du/a3fe that referenced this pull request Feb 12, 2026
Merge pull request michellab#78 from Roy-Haolin-Du/main
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2 participants