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[WIP] Add fix cboamd for cavity Born-Oppenheimer MD

Open Yi-FanLi opened this issue 4 months ago • 2 comments

This PR is a work in progress and not ready for review right not.

This PR implements the MD framework to study vibrational strong coupling based on the cavity Born-Oppenheimer approximation. It adds a new fix style fix cboamd for DeePMD-kit's LAMMPS interface.

Yi-FanLi avatar Sep 11 '25 03:09 Yi-FanLi

[!CAUTION]

Review failed

The head commit changed during the review from 031f9c018b6a6f1c92e09b010c512e7fe22fbf83 to 2f88d065ab92c6bad5af2a16f04aeb8cfb6e1c94.

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coderabbitai[bot] avatar Sep 11 '25 03:09 coderabbitai[bot]

Codecov Report

:x: Patch coverage is 1.81818% with 324 lines in your changes missing coverage. Please review. :white_check_mark: Project coverage is 83.82%. Comparing base (40f0b1c) to head (61c7289).

Files with missing lines Patch % Lines
source/lmp/fix_cboamd.cpp 0.00% 323 Missing :warning:
source/lmp/plugin/deepmdplugin.cpp 85.71% 1 Missing :warning:
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #4972      +/-   ##
==========================================
- Coverage   84.27%   83.82%   -0.46%     
==========================================
  Files         705      706       +1     
  Lines       69209    69548     +339     
  Branches     3573     3646      +73     
==========================================
- Hits        58325    58297      -28     
- Misses       9743    10112     +369     
+ Partials     1141     1139       -2     

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codecov[bot] avatar Sep 11 '25 04:09 codecov[bot]