[WIP] Add fix cboamd for cavity Born-Oppenheimer MD
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.
[!CAUTION]
Review failed
The head commit changed during the review from 031f9c018b6a6f1c92e09b010c512e7fe22fbf83 to 2f88d065ab92c6bad5af2a16f04aeb8cfb6e1c94.
✨ Finishing Touches
- [ ] 📝 Generate Docstrings
🧪 Generate unit tests
- [ ] Create PR with unit tests
- [ ] Post copyable unit tests in a comment
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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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