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Ensure that SimStore always saves movescheme#1027

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dwhswenson merged 2 commits into
openpathsampling:masterfrom
dwhswenson:pathsampling-always-save-scheme
Jun 5, 2021
Merged

Ensure that SimStore always saves movescheme#1027
dwhswenson merged 2 commits into
openpathsampling:masterfrom
dwhswenson:pathsampling-always-save-scheme

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@dwhswenson

@dwhswenson dwhswenson commented Jun 3, 2021

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Based on an email report from @gyorgy-hantal. It seems that SimStore was not saving the move scheme in the rare case that all steps fail due to maximum length/NaN. This seems to be because of a difference in SimStore allowing you to stash several steps for saving, whereas netcdfplus immediately saves after each step.

This PR also introduces a (not well-tested) unpatch method to undo the SimStore monkey patches. This will mainly be useful in testing.

@dwhswenson dwhswenson added bugfix PRs fixing bugs experimental labels Jun 3, 2021
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codecov Bot commented Jun 3, 2021

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Codecov Report

Merging #1027 (280740a) into master (af6be69) will increase coverage by 0.02%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master    #1027      +/-   ##
==========================================
+ Coverage   81.27%   81.30%   +0.02%     
==========================================
  Files         139      139              
  Lines       15149    15150       +1     
==========================================
+ Hits        12313    12317       +4     
+ Misses       2836     2833       -3     
Impacted Files Coverage Δ
openpathsampling/pathsimulators/path_sampling.py 77.68% <100.00%> (+0.18%) ⬆️
openpathsampling/high_level/move_scheme.py 93.42% <0.00%> (+0.78%) ⬆️

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@dwhswenson

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This is ready for review and comment. I will leave it open for at least 24 hours, merging no earlier than Fri 04 Jun 19:00 GMT (15:00 my local).

@dwhswenson dwhswenson merged commit 2863305 into openpathsampling:master Jun 5, 2021
@dwhswenson dwhswenson deleted the pathsampling-always-save-scheme branch June 5, 2021 01:19
@dwhswenson dwhswenson mentioned this pull request Jul 5, 2021
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