jdrusso / msm_we

History-augmented Markov analysis of weighted ensemble trajectories.
https://msm-we.readthedocs.io
MIT License
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Handle exceptions from already-augmented segments #35

Closed jdrusso closed 1 year ago

jdrusso commented 1 year ago

When continuing a simulation from a run that was in-progress, augmentation will fail because the parent segments are not loaded in WESTPA state.

This PR handles that, by ignoring the exception that's raised -- this is acceptable, because the augmentation has (hopefully) already been performed for those segments anyways.

NB: It should be explicitly checked that the segment has actually been augmented before assuming it has been. However, if it hasn't... There's not much we can do about it.

codecov[bot] commented 1 year ago

Codecov Report

Merging #35 (a735b15) into develop (9a20da4) will decrease coverage by 2.19%. The diff coverage is n/a.

@@             Coverage Diff             @@
##           develop      #35      +/-   ##
===========================================
- Coverage    53.60%   51.40%   -2.20%     
===========================================
  Files           25       25              
  Lines         3871     3871              
===========================================
- Hits          2075     1990      -85     
- Misses        1796     1881      +85     
Impacted Files Coverage Δ
msm_we/stratified_clustering.py 41.50% <0.00%> (-49.06%) :arrow_down:
tests/test_msm_we.py 87.67% <0.00%> (-12.33%) :arrow_down:
msm_we/_hamsm/_data.py 39.49% <0.00%> (-5.09%) :arrow_down:
msm_we/msm_we.py 38.95% <0.00%> (-3.32%) :arrow_down:
msm_we/_hamsm/_clustering.py 50.67% <0.00%> (-2.71%) :arrow_down:

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