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Remove the 'dhdl' method in decorrelating the u_nk #250

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merged 5 commits into from
Oct 19, 2022

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xiki-tempula
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@xiki-tempula xiki-tempula commented Oct 10, 2022

The 'dhdl' method in u_nk2series will just take the column that is the same as the current lambda, which sometimes will give you a list of zero and makes no sense at all. This PR will remove this method and change the default dE.
This PR also rename the 'dhdl_all' to 'all' as the name 'dhdl_all' does not make sense when working on u_nk2series.

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codecov bot commented Oct 10, 2022

Codecov Report

Merging #250 (4d4e231) into master (be3e73a) will decrease coverage by 0.00%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #250      +/-   ##
==========================================
- Coverage   98.56%   98.56%   -0.01%     
==========================================
  Files          25       25              
  Lines        1677     1673       -4     
  Branches      345      343       -2     
==========================================
- Hits         1653     1649       -4     
  Misses          3        3              
  Partials       21       21              
Impacted Files Coverage Δ
src/alchemlyb/preprocessing/subsampling.py 100.00% <100.00%> (ø)
src/alchemlyb/workflows/abfe.py 99.66% <100.00%> (ø)

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looks good, will apply minor fixes from review

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@xiki-tempula xiki-tempula merged commit 9da8da6 into alchemistry:master Oct 19, 2022
@xiki-tempula xiki-tempula deleted the feat_dE branch October 19, 2022 08:59
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2 participants