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[HREMD] Fix storing wrongly indexed coords to checkpoint #30

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merged 1 commit into from
Dec 14, 2024

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SimonBoothroyd
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Description

HREMD now correctly stores coordinates as coords[i] = replica_i_coords rather than coords[i] = state_i_coords. Checkpoints from previous versions will likely be incorrect.

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codecov bot commented Dec 14, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 95.56%. Comparing base (02d7967) to head (2a97846).
Report is 1 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main      #30   +/-   ##
=======================================
  Coverage   95.56%   95.56%           
=======================================
  Files          46       46           
  Lines        3092     3092           
=======================================
  Hits         2955     2955           
  Misses        137      137           
Flag Coverage Δ
unittests 95.56% <100.00%> (ø)

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@SimonBoothroyd SimonBoothroyd merged commit 5364c32 into main Dec 14, 2024
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@SimonBoothroyd SimonBoothroyd deleted the sb/fix-checkpoint-start-coords branch December 14, 2024 18:15
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