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fix the atomic virial bug introduced by lammps PR #2481#1605

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amcadmus merged 2 commits into
deepmodeling:develfrom
amcadmus:fix-atomic-stress
Mar 28, 2022
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fix the atomic virial bug introduced by lammps PR #2481#1605
amcadmus merged 2 commits into
deepmodeling:develfrom
amcadmus:fix-atomic-stress

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@amcadmus

@amcadmus amcadmus commented Mar 28, 2022

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The compute style centroid/stress/atom does not work due to lammps/lammps#2481

I change the constant of centroidstressflag according to the definition.

LAMMPS version : 24Mar2022

DeePMD-kit version: devel

This PR fixes the issue #1589

@amcadmus amcadmus requested a review from njzjz March 28, 2022 01:28
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codecov-commenter commented Mar 28, 2022

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Codecov Report

Merging #1605 (b208fd9) into devel (ce1ad2a) will decrease coverage by 12.27%.
The diff coverage is n/a.

❗ Current head b208fd9 differs from pull request most recent head 9a70345. Consider uploading reports for the commit 9a70345 to get more accurate results

@@             Coverage Diff             @@
##            devel    #1605       +/-   ##
===========================================
- Coverage   76.56%   64.28%   -12.28%     
===========================================
  Files          93        5       -88     
  Lines        7817       14     -7803     
===========================================
- Hits         5985        9     -5976     
+ Misses       1832        5     -1827     
Impacted Files Coverage Δ
source/op/_prod_force_se_a_grad.py
deepmd/utils/sess.py
deepmd/loss/ener.py
deepmd/entrypoints/train.py
deepmd/utils/neighbor_stat.py
deepmd/entrypoints/doc.py
deepmd/loss/__init__.py
source/op/_gelu.py
deepmd/__about__.py
deepmd/fit/wfc.py
... and 78 more

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Do we want to drop support for the old version? If not, using LAMMPS_VERSION_NUMBER may help

@amcadmus amcadmus requested a review from njzjz March 28, 2022 01:42
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Checked against LAMMPS 20201029, the outputs are consistent.

@amcadmus amcadmus enabled auto-merge (squash) March 28, 2022 01:43
@amcadmus amcadmus changed the title fix the bug introduced by lammps PR #2481 fix the atomic virial bug introduced by lammps PR #2481 Mar 28, 2022
@amcadmus amcadmus merged commit c91a2bd into deepmodeling:devel Mar 28, 2022
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3 participants