fix(lmp): call model deviation interface without atomic properties when they are not requested #4012
Conversation
…en they are not requested Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
WalkthroughWalkthroughThe modifications to the Changes
Sequence Diagram(s)sequenceDiagram
participant User
participant PairDeepMD
participant DeepPotModel
User->>PairDeepMD: Call compute()
PairDeepMD->>PairDeepMD: Check eflag_atom, cvflag_atom
alt Both false
PairDeepMD->>DeepPotModel: compute(all_energy, all_force, all_virial)
else Either true
PairDeepMD->>DeepPotModel: compute(all_energy, all_force, all_virial, all_atom_energy, all_atom_virial)
end
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Actionable comments posted: 0
Outside diff range, codebase verification and nitpick comments (4)
source/lmp/pair_deepmd.cpp (4)
665-665: Add a comment to explain the conditional check.Adding a comment here to explain that the conditional check is for determining if atomic properties are needed would improve code readability.
// Check if atomic properties are not needed if (!(eflag_atom || cvflag_atom)) {
673-673: Add a comment to explain the else block.Adding a comment here to explain that the else block handles the case when atomic properties are needed would improve code readability.
// Handle case when atomic properties are needed else {
692-692: Add a comment to explain the conditional check foreflag_atom.Adding a comment here to explain that the conditional check is for updating atomic energy would improve code readability.
// Update atomic energy if eflag_atom is set if (eflag_atom) {
701-701: Add a comment to explain the conditional check forcvflag_atom.Adding a comment here to explain that the conditional check is for updating atomic virial would improve code readability.
// Update atomic virial if cvflag_atom is set if (cvflag_atom) {
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #4012 +/- ##
==========================================
- Coverage 82.83% 82.83% -0.01%
==========================================
Files 522 522
Lines 50936 50941 +5
Branches 3015 3016 +1
==========================================
+ Hits 42195 42196 +1
- Misses 7804 7807 +3
- Partials 937 938 +1 ☔ View full report in Codecov by Sentry. |
…en they are not requested (deepmodeling#4012) <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Enhanced computation flexibility by introducing conditional logic for handling different sets of parameters based on specific flags. - **Bug Fixes** - Improved robustness by ensuring computations do not attempt to access uninitialized elements, preventing potential errors. - **Refactor** - Modified control flow to accommodate various computational scenarios, optimizing the function's performance. <!-- end of auto-generated comment: release notes by coderabbit.ai --> Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Summary by CodeRabbit
New Features
Bug Fixes
Refactor