fix dplr: set the positions of WCs to those of the real atoms in end_of_step #4084
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WalkthroughWalkthroughThe changes involve renaming the Changes
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Outside diff range, codebase verification and nitpick comments (2)
source/lmp/fix_dplr.h (1)
47-47: Incomplete Renaming DetectedThe method
post_integrate()is still being referenced insource/lmp/fix_dplr.cpp. Please ensure that all occurrences ofpost_integrate()are updated toend_of_step()to maintain consistency across the codebase.
- File:
source/lmp/fix_dplr.cpp- Line: Reference found in
min_pre_exchange()method.Analysis chain
Method Renaming Approved
The renaming of
post_integrate()toend_of_step()is appropriate for the described functionality. Ensure that all references to this method in the codebase are updated accordingly.The code changes are approved.
Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all references to `post_integrate` are updated to `end_of_step`. # Test: Search for the old function name. Expect: No occurrences. rg --type cpp -A 5 $'post_integrate'Length of output: 375
source/lmp/fix_dplr.cpp (1)
402-402: Incomplete Renaming DetectedThe function
post_integrateis still being referenced in themin_pre_exchangemethod withinsource/lmp/fix_dplr.cpp. Please update all occurrences ofpost_integratetoend_of_stepto ensure consistency and prevent potential errors.
- File:
source/lmp/fix_dplr.cpp- Line:
void FixDPLR::min_pre_exchange() { post_integrate(); }Analysis chain
Method Implementation and Renaming Approved
The implementation of
end_of_step()correctly updates the WC positions as intended. Ensure that all references to this method in the codebase are updated accordingly.The code changes are approved.
Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all references to `post_integrate` are updated to `end_of_step`. # Test: Search for the old function name. Expect: No occurrences. rg --type cpp -A 5 $'post_integrate'Length of output: 375
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #4084 +/- ##
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- Coverage 83.01% 80.37% -2.64%
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Files 524 524
Lines 51639 51627 -12
Branches 3030 3030
==========================================
- Hits 42867 41497 -1370
- Misses 7825 9333 +1508
+ Partials 947 797 -150 ☔ View full report in Codecov by Sentry. |
Yi-FanLi
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Thie PR aims at fixing #3679.
Fix dplrassumes 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_integratefunction. As a result,get_valid_pairswill 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 theend_of_stepfunction.Summary by CodeRabbit
post_integratemethod topre_exchangeto better reflect its role in the simulation process.