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alchemistry / alchemlyb

the simple alchemistry library
https://alchemlyb.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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patch release 1.0.1 #279

Closed orbeckst closed 1 year ago

orbeckst commented 1 year ago

We have a number of bug fixes that should be released soon.

Let's get 1.0.1 out before doing anything else.

xiki-tempula commented 1 year ago

I'm on holiday this week to use up my holidays before the year ends so have some time to do some work. So my plan is to first fix Fix #206 through #278 Then another PR to refactor the tests for the ABFE as it is kind of organised in a very chaotic way. Then I will fix #276 when the tests for the ABFE is more organised so the new test could be added in a more clear fashion. Then I think we could release 1.0.1

xiki-tempula commented 1 year ago

I think the 1.0.1 is ready to go now.

xiki-tempula commented 1 year ago

Sorry, might need to wait to see if https://github.com/alchemistry/flamel/issues/24 needs fixing.

orbeckst commented 1 year ago

I'll do a 1.0.1, it's easy enough. We can do a 1.0.2 if the flamel issue is due to anything in alchemlyb.

xiki-tempula commented 1 year ago

Sorry for the last minute change, I'm working on https://github.com/alchemistry/alchemlyb/pull/268, do we want to squeeze in a DeprecationWarning for autombar?

orbeckst commented 1 year ago

Yes, I only just saw #284. I haven't done the release yet so I'll wait for PR #285 . (I'll change the tag etc once everything is ready.)

orbeckst commented 1 year ago

Might as well do minor doc fixes PR #286

orbeckst commented 1 year ago

1.0.1 is on pypi and thanks to the automerged PR https://github.com/conda-forge/alchemlyb-feedstock/pull/7 also conda-forge.