pymbar4

[xiki-tempula]

This PR allows the alchemlyb to use pymbar4. Fix #207 Should we make a dev branch for it or just merge to master?

[codecov[bot]]

Codecov Report

Merging #268 (e466b34) into master (3bbbef2) will increase coverage by 0.03%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #268      +/-   ##
==========================================
+ Coverage   98.70%   98.74%   +0.03%     
==========================================
  Files          26       26              
  Lines        1777     1747      -30     
  Branches      382      380       -2     
==========================================
- Hits         1754     1725      -29     
+ Misses          3        2       -1     
  Partials       20       20              

Impacted Files	Coverage Δ
src/alchemlyb/convergence/convergence.py	100.00% <100.00%> (ø)
src/alchemlyb/estimators/__init__.py	100.00% <100.00%> (ø)
src/alchemlyb/estimators/bar_.py	100.00% <100.00%> (ø)
src/alchemlyb/estimators/mbar_.py	100.00% <100.00%> (+1.63%)	:arrow_up:
src/alchemlyb/preprocessing/subsampling.py	100.00% <100.00%> (ø)
src/alchemlyb/workflows/abfe.py	99.66% <100.00%> (-0.01%)	:arrow_down:

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[orbeckst]

My suggestion: For right now, make a parallel branch. If there are any fixes for 1.0 that we want/need to make then I'd rather keep these in the standard master branch. Once we have a 1.0.x out, we'll make a 1.x legacy branch for any potential support pymbar3-alchemlyb and switch master to pymbar4.

[orbeckst]

alchemlyb development is now officially 2.x