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Change the documentation to make the behaviour of dir in ABFE pipeline more clear #312

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Merged
merged 4 commits into from
Apr 17, 2023
Merged

Change the documentation to make the behaviour of dir in ABFE pipeline more clear #312

merged 4 commits into from
Apr 17, 2023

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xiki-tempula
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fix #311

@xiki-tempula xiki-tempula linked an issue Apr 17, 2023 that may be closed by this pull request
the dir keyword in ABFE pipeline no longer accepts wildcard #311
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codecov bot commented Apr 17, 2023 •
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Codecov Report

Merging #312 (3b0df02) into master (2804d33) will increase coverage by 0.00%.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           master     #312   +/-   ##
=======================================
  Coverage   98.74%   98.74%           
=======================================
  Files          26       26           
  Lines        1749     1754    +5     
  Branches      380      382    +2     
=======================================
+ Hits         1727     1732    +5     
  Misses          2        2           
  Partials       20       20
Impacted Files Coverage Δ
src/alchemlyb/workflows/abfe.py 99.67% <100.00%> (+<0.01%) ⬆️

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@xiki-tempula xiki-tempula requested a review from orbeckst April 17, 2023 10:41
orbeckst
orbeckst approved these changes Apr 17, 2023
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That's a bit awkward because we shouldn't have merged PR #310 as a 2.0.1 as it technically breaks semantic versioning. However, as we have it released, this PR looks good.

I am just including two doc improvements.

src/alchemlyb/workflows/abfe.py Outdated
@@ -61,6 +62,8 @@ class ABFE(WorkflowBase):


.. versionadded:: 1.0.0
.. versionchanged:: 2.0.1
The `dir` argument expect a real directory and wildcard are no longer accepted.
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We should not have done this API change in 2.0.1 as this breaks semver.

However, the change is small enough so I am ok with just moving forward.

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Sorry, I hadn't thought of this before I do this change.

@orbeckst orbeckst self-assigned this Apr 17, 2023
@orbeckst orbeckst merged commit 4e590cc into alchemistry:master Apr 17, 2023
@xiki-tempula xiki-tempula deleted the 311-the-dir-keyword-in-abfe-pipeline-no-longer-accepts-wildcard branch June 1, 2023 19:33
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the dir keyword in ABFE pipeline no longer accepts wildcard
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