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breaking(lmp): do not apply scale factor to model deviation #3036

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merged 3 commits into from
Dec 6, 2023

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@njzjz njzjz commented Dec 5, 2023

Resolves #3027.

@njzjz njzjz added the breaking change Breaking changes that should notify users. label Dec 5, 2023
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codecov bot commented Dec 5, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (ea45295) 75.73% compared to head (744ddd0) 75.73%.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3036      +/-   ##
==========================================
- Coverage   75.73%   75.73%   -0.01%     
==========================================
  Files         245      245              
  Lines       24686    24685       -1     
  Branches     1591     1595       +4     
==========================================
- Hits        18697    18696       -1     
  Misses       5054     5054              
  Partials      935      935              

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The scale factor in the atomic force deviation should also be removed.

std_f_all[tagrecv[dd] - 1] =
stdfrecv[dd] * scale[1][1] * force_unit_cvt_factor;

@wanghan-iapcm wanghan-iapcm merged commit 3c54949 into deepmodeling:devel Dec 6, 2023
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2 participants