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@dwhswenson dwhswenson commented Jul 4, 2024

This will give a convenience for loading an existing trajectory from an external file into an OPS file.

Although it is loading into the OpenMM snapshot format, this is mainly because that is internally stored. We should be able to write out to most MD-based engines based on that internal format.

TODO:

  • Tests

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codecov bot commented Jul 4, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 100.00%. Comparing base (4a9d497) to head (9772eef).
Report is 22 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff            @@
##              main       #81   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files          110       112    +2     
  Lines         5422      5502   +80     
=========================================
+ Hits          5422      5502   +80     

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@dwhswenson dwhswenson added the enhancement New feature or request label Aug 8, 2024
@dwhswenson dwhswenson changed the title [WIP] New command: Load trajectory New command: Load trajectory Aug 25, 2024
@dwhswenson dwhswenson marked this pull request as ready for review August 25, 2024 04:23
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This is ready for review and comment. Without review, I will merge this after at least 24 hours, no sooner than Mon 26 Aug 05:00 GMT (07:00 my local).

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LGTM!

@dwhswenson dwhswenson merged commit f17eebb into openpathsampling:main Aug 26, 2024
@dwhswenson dwhswenson deleted the load_trajectory branch August 26, 2024 13:40
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