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fix_dplr.cpp set atom->image when pre_force #3345

Merged
merged 3 commits into from
Feb 27, 2024
Merged

fix_dplr.cpp set atom->image when pre_force #3345

merged 3 commits into from
Feb 27, 2024

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shiruosong
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@shiruosong shiruosong commented Feb 27, 2024

The atom->image of the wannier centroid should be set to the same as its real counterpart when assigning the position.

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codecov bot commented Feb 27, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 75.55%. Comparing base (3e6b507) to head (1c67ad4).

Additional details and impacted files
@@           Coverage Diff           @@
##            devel    #3345   +/-   ##
=======================================
  Coverage   75.55%   75.55%           
=======================================
  Files         408      408           
  Lines       34246    34247    +1     
  Branches     1604     1604           
=======================================
+ Hits        25875    25876    +1     
  Misses       7510     7510           
  Partials      861      861           

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@njzjz njzjz added this pull request to the merge queue Feb 27, 2024
Merged via the queue into deepmodeling:devel with commit b1de9e6 Feb 27, 2024
48 checks passed
@shiruosong shiruosong deleted the dplr-set-iamge branch February 29, 2024 08:46
@njzjz njzjz added this to the v2.2.10 milestone Mar 17, 2024
@njzjz njzjz mentioned this pull request Apr 2, 2024
njzjz pushed a commit to njzjz/deepmd-kit that referenced this pull request Apr 6, 2024
The atom->image of the wannier centroid should be set to the same as its
real counterpart when assigning the position.

---------

Co-authored-by: Yifan Li李一帆 <yifanl0716@gmail.com>
(cherry picked from commit b1de9e6)
@njzjz njzjz mentioned this pull request Apr 6, 2024
njzjz pushed a commit that referenced this pull request Apr 6, 2024
The atom->image of the wannier centroid should be set to the same as its
real counterpart when assigning the position.

---------

Co-authored-by: Yifan Li李一帆 <yifanl0716@gmail.com>
(cherry picked from commit b1de9e6)
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3 participants