fix(lmp): add pair_deepmd_index key to is_key function in dplr
#4313
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…lr.cpp` Fix deepmodeling#4273. * Modify `is_key` function to include `keys.push_back("pair_deepmd_index")` Update tests in `test_dplr.py` to include `pair_deepmd_index` command * Add `pair_deepmd_index 0` to various `lammps.fix` commands in the test cases
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📝 Walkthrough📝 WalkthroughWalkthroughThe changes in this pull request introduce a new key, Changes
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🧹 Outside diff range and nitpick comments (2)
source/lmp/fix_dplr.cpp (2)
Line range hint
52-52: Consider documenting the default valueThe
pair_deepmd_indexis initialized to 0, which appears to be for backward compatibility. Consider adding a comment explaining the significance of this default value.
Line range hint
163-166: Enhance error handling and validationConsider these improvements:
- Make the error message more specific by including the
pair_deepmd_indexvalue in the message- Add bounds checking for the
pair_deepmd_indexvalue to prevent potential out-of-bounds accesspair_deepmd = (PairDeepMD *)force->pair_match("deepmd", 1, pair_deepmd_index); if (!pair_deepmd) { - error->all(FLERR, "pair_style deepmd should be set before this fix\n"); + error->all(FLERR, fmt::format("pair_style deepmd (index {}) should be set before this fix\n", + pair_deepmd_index)); } +if (pair_deepmd_index < 0) { + error->all(FLERR, "pair_deepmd_index must be non-negative\n"); +}
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source/lmp/fix_dplr.cpp(1 hunks)source/lmp/tests/test_dplr.py(6 hunks)
🔇 Additional comments (8)
source/lmp/tests/test_dplr.py (6)
390-392: LGTM! The fix command is properly updated.
The addition of pair_deepmd_index 0 parameter to the fix command aligns with the PR objectives to support hybrid/scaled pair styles, while maintaining the existing test validations.
417-417: LGTM! The fix command with constant electric field is properly updated.
The addition of pair_deepmd_index 0 parameter maintains consistency with the base test case while preserving the electric field functionality.
453-453: LGTM! The fix command with variable electric field is properly updated.
The addition of pair_deepmd_index 0 parameter maintains consistency with the base test case while preserving the variable electric field functionality.
489-491: LGTM! The fix command in minimization test is properly updated.
The addition of pair_deepmd_index 0 parameter maintains consistency with other test cases while preserving the energy minimization functionality.
518-518: LGTM! The fix command with type mapping is properly updated.
The addition of pair_deepmd_index 0 parameter maintains consistency with other test cases while preserving the type mapping functionality.
548-548: LGTM! The fix command with SI units is properly updated.
The addition of pair_deepmd_index 0 parameter maintains consistency with other test cases while preserving the SI units functionality.
source/lmp/fix_dplr.cpp (2)
33-33: LGTM: Key addition aligns with PR objectives
The addition of "pair_deepmd_index" to the valid keys list is implemented correctly.
Line range hint 155-162: LGTM: Robust argument parsing implementation
The argument parsing for pair_deepmd_index is implemented correctly with proper error handling and clear error messages.
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #4313 +/- ##
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- Coverage 84.36% 84.34% -0.03%
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Files 570 570
Lines 53070 53072 +2
Branches 3054 3054
==========================================
- Hits 44772 44762 -10
- Misses 7338 7349 +11
- Partials 960 961 +1 ☔ View full report in Codecov by Sentry. |
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Signed-off-by: Jinzhe Zeng <[email protected]>
for more information, see https://pre-commit.ci
Fix #4273. Tests are added in this PR.
is_keyfunction to includekeys.push_back("pair_deepmd_index")Update tests in
test_dplr.pyto includepair_deepmd_indexcommandpair_deepmd_index 0to variouslammps.fixcommands in the test casesSummary by CodeRabbit
New Features
pair_deepmd_index, enhancing theFixDPLRclass for improved pair validation in simulations.Bug Fixes
pair_deepmd_indexis not provided.Tests
pair_deepmd_index 0, ensuring compatibility with the new functionality while maintaining existing validations.