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Hdf5 speedup #28

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Hdf5 speedup #28

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jeremyleung521
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@jeremyleung521 jeremyleung521 commented Dec 13, 2023

Issue Number. Is this pull request related to any outstanding issues? If so, list the issue number.

Describe the changes made. A clear and concise description of what the problem is and what you did to fix it. E.g. [...] was happening and I've changed [...] to fix it.

Goals and Outstanding Issues. A clear and concise list of goals (to be) accomplished.

  • Generalizeable loaders for trajectory saving (mdtraj, mdanalysis and amber/netcdf)
  • Template file for trajectory saving (to skip unnecessary mdtraj topology read/writes)
  • Convert MDAnalysis topology to MDTraj topology

Major files changed.

  • [ ]

Status.

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Breaking change (fix or feature that would cause existing functionality to change)
  • I have read the CONTRIBUTING document.
  • My code follows the code style of this project.
  • My change requires a change to the documentation.
  • I have updated the documentation accordingly.
  • I have added tests to cover my changes.
  • All new and existing tests passed.

Additional context. Add any other context or screenshots about the pull request here.

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codecov-commenter commented Dec 13, 2023

Codecov Report

Attention: 93 lines in your changes are missing coverage. Please review.

Comparison is base (4934c21) 41.89% compared to head (f612ad6) 41.82%.
Report is 8 commits behind head on develop.

Files Patch % Lines
src/westpa/core/propagators/executable.py 14.70% 29 Missing ⚠️
src/westpa/core/trajectory.py 16.66% 25 Missing ⚠️
src/westpa/core/h5io.py 15.38% 22 Missing ⚠️
src/westpa/core/data_manager.py 46.87% 17 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop      #28      +/-   ##
===========================================
- Coverage    41.89%   41.82%   -0.08%     
===========================================
  Files          131      131              
  Lines        17011    17094      +83     
===========================================
+ Hits          7127     7149      +22     
- Misses        9884     9945      +61     
Flag Coverage Δ
unittests 41.82% <24.39%> (-0.08%) ⬇️

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@jeremyleung521 jeremyleung521 marked this pull request as ready for review January 26, 2024 16:06
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2 participants