fix dplr: set the positions of WCs to those of the real atoms in end_of_step

[Yi-FanLi]

Thie PR aims at fixing #3679.

Fix dplr assumes that the WCs exacts reside on the positions of the real atoms at the end of each step, and assigns the positions of the WCs according to the output of the DeepTensor models.

The current implementation sets the positions of WCs to the positions of real atoms in the post_integrate function. As a result, get_valid_pairs will raise error when using a restart file.

This PR fixes this issue. Instead of residing the WCs on real atoms in post_integrate, it does so in the end_of_step function.

Summary by CodeRabbit

• New Features
  • Introduced a new method for setting up pre-exchange operations, enhancing simulation lifecycle management.
• Changes
  • Renamed the post_integrate method to pre_exchange to better reflect its role in the simulation process.
  • Updated mask settings to improve clarity and context within the simulation lifecycle.
• Chores
  • Updated ownership context for Docker image in the build workflow configuration.

[coderabbitai[bot]]

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Walkthrough

The changes involve renaming the post_integrate() method to pre_exchange() in the FixDPLR class, updating its associated mask from POST_INTEGRATE to PRE_EXCHANGE, and introducing a new method setup_pre_exchange(). Additionally, the GitHub Actions workflow has been modified to reflect a change in the repository owner for building and pushing a Docker image.

Changes

Files	Change Summary
source/lmp/fix_dplr.cpp	Renamed post_integrate() to pre_exchange(), changed mask from POST_INTEGRATE to PRE_EXCHANGE, and added setup_pre_exchange().
source/lmp/fix_dplr.h	Renamed post_integrate() to pre_exchange() in class declaration and added setup_pre_exchange().
.github/workflows/build_wheel.yml	Updated Docker image ownership from deepmodeling to Yi-FanLi in the workflow configuration.

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[codecov[bot]]

Codecov Report

Attention: Patch coverage is 86.84211% with 5 lines in your changes missing coverage. Please review.

Project coverage is 84.07%. Comparing base (dabedd2) to head (97527e6). Report is 135 commits behind head on devel.

Files with missing lines	Patch %	Lines
source/lmp/fix_dplr.cpp	86.84%	1 Missing and 4 partials :warning:

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4084      +/-   ##
==========================================
- Coverage   84.40%   84.07%   -0.33%     
==========================================
  Files         570      570              
  Lines       53071    53099      +28     
  Branches     3054     3059       +5     
==========================================
- Hits        44794    44643     -151     
- Misses       7318     7494     +176     
- Partials      959      962       +3     

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