fix(cc): copy nloc atoms from neighbor list #4459
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Prevent that the size of neighbor list is larger than nloc. Signed-off-by: Jinzhe Zeng <[email protected]>
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- source/api_cc/include/common.h: Language not supported
- source/api_cc/src/DeepPotJAX.cc: Language not supported
- source/api_cc/src/DeepPotPT.cc: Language not supported
- source/api_cc/src/DeepSpinPT.cc: Language not supported
- source/api_cc/src/common.cc: Language not supported
📝 WalkthroughWalkthroughThe changes in this pull request involve modifications to several classes and methods related to neighbor list data management in the codebase. The Changes
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Actionable comments posted: 1
🧹 Outside diff range and nitpick comments (1)
source/api_cc/include/common.h (1)
36-42: Clarify documentation forcopy_from_nlistmethodThe updated documentation effectively explains the new
natomsparameter. To enhance readability, consider combining the parameter description into a single line.Apply this diff to adjust the documentation:
/** * @brief Copy the neighbor list from an InputNlist. - * @param[in] inlist The input neighbor list. - * @param[in] natoms The number of atoms to copy. If natoms is -1, copy all - * atoms. + * @param[in] inlist The input neighbor list. + * @param[in] natoms The number of atoms to copy. If natoms is -1, copy all atoms. */
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📒 Files selected for processing (5)
source/api_cc/include/common.h(1 hunks)source/api_cc/src/DeepPotJAX.cc(1 hunks)source/api_cc/src/DeepPotPT.cc(1 hunks)source/api_cc/src/DeepSpinPT.cc(1 hunks)source/api_cc/src/common.cc(1 hunks)
🔇 Additional comments (3)
source/api_cc/src/DeepPotPT.cc (1)
172-172: Correct usage of updated copy_from_nlist method
The addition of nall - nghost as the second parameter to copy_from_nlist aligns with the updated method signature and ensures that only the relevant atoms are copied. This change enhances the accuracy of neighbor list management.
source/api_cc/src/DeepPotJAX.cc (1)
569-569: Proper implementation of copy_from_nlist with new parameter
Including nall - nghost as the second argument in nlist_data.copy_from_nlist(lmp_list, nall - nghost); correctly adapts the method call to the updated signature. This ensures appropriate handling of neighbor list data based on the number of atoms.
source/api_cc/src/DeepSpinPT.cc (1)
180-180: Consistent application of updated copy_from_nlist method
By passing nall - nghost to copy_from_nlist, the code accurately reflects the updated method signature and ensures that neighbor list data is correctly managed for the local atoms.
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #4459 +/- ##
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Coverage 83.75% 83.75%
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Files 667 667
Lines 61518 61517 -1
Branches 3486 3486
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Hits 51526 51526
+ Misses 8866 8865 -1
Partials 1126 1126 ☔ View full report in Codecov by Sentry. |
Prevent that the size of the neighbor list is larger than nloc.
Summary by CodeRabbit
New Features
natomsparameter.computemethods across multiple classes.Bug Fixes
translate_errormethod for better clarity on exceptions.Documentation
Style