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initialize input virial vector to zero #1397

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merged 1 commit into from
Jan 2, 2022

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@njzjz njzjz commented Jan 2, 2022

Fix #1123.

Thanks for debugging from @Yi-FanLi !

@njzjz njzjz requested a review from denghuilu January 2, 2022 08:31
@njzjz njzjz linked an issue Jan 2, 2022 that may be closed by this pull request
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codecov-commenter commented Jan 2, 2022

Codecov Report

Merging #1397 (ddfc628) into devel (1a51b5d) will increase coverage by 0.09%.
The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##            devel    #1397      +/-   ##
==========================================
+ Coverage   75.53%   75.63%   +0.09%     
==========================================
  Files          91       92       +1     
  Lines        7506     7531      +25     
==========================================
+ Hits         5670     5696      +26     
+ Misses       1836     1835       -1     
Impacted Files Coverage Δ
deepmd/fit/ener.py 91.70% <0.00%> (ø)
deepmd/fit/fitting.py 100.00% <0.00%> (ø)
deepmd/descriptor/se_t.py 97.35% <0.00%> (+0.01%) ⬆️
deepmd/descriptor/se_r.py 91.54% <0.00%> (+0.04%) ⬆️
deepmd/fit/dipole.py 93.24% <0.00%> (+0.18%) ⬆️
deepmd/descriptor/se_a.py 94.15% <0.00%> (+0.28%) ⬆️
deepmd/fit/polar.py 49.27% <0.00%> (+0.49%) ⬆️
deepmd/common.py 81.57% <0.00%> (+1.57%) ⬆️
deepmd/descriptor/se.py 72.72% <0.00%> (+4.30%) ⬆️

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@njzjz njzjz requested a review from Yi-FanLi January 2, 2022 08:35
@wanghan-iapcm wanghan-iapcm merged commit c5f88f3 into deepmodeling:devel Jan 2, 2022
@njzjz njzjz deleted the initialize_virial_zero branch January 2, 2022 20:41
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Run PIMD with I-PI:pressure decreasing linearly with simulation steps
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