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@hejung hejung commented Nov 22, 2025

  • renamed 'CommittorEngineSpec' to 'MDEngineSpec' and moved it to a more central file to facilitate reuse in shooting PathMovers
  • use 'MDEngineSpec' as input for all shooting PathMovers, improve PathMover class hierarchy
  • use numpy.bytes_ instead of numpy.string_
  • move density collection and correction to shooting point selection
  • aimmd.distributed: tqdm progress bars for transition path sampling

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codecov bot commented Nov 22, 2025

Codecov Report

❌ Patch coverage is 35.20782% with 265 lines in your changes missing coverage. Please review.
✅ Project coverage is 37.71%. Comparing base (8cabc33) to head (d4d15ad).

Files with missing lines Patch % Lines
aimmd/distributed/pathmovers.py 30.20% 104 Missing ⚠️
aimmd/base/density_collection.py 25.37% 50 Missing ⚠️
aimmd/distributed/pathsampling.py 15.21% 39 Missing ⚠️
aimmd/distributed/spselectors.py 32.07% 36 Missing ⚠️
aimmd/distributed/dataclasses.py 65.71% 23 Missing and 1 partial ⚠️
aimmd/base/storage.py 35.71% 9 Missing ⚠️
aimmd/distributed/committors.py 62.50% 3 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #27      +/-   ##
==========================================
+ Coverage   36.68%   37.71%   +1.03%     
==========================================
  Files          43       45       +2     
  Lines        5237     5160      -77     
  Branches      815      791      -24     
==========================================
+ Hits         1921     1946      +25     
+ Misses       3205     3102     -103     
- Partials      111      112       +1     

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