refactor: make virial a pure static class - #490
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⚡ Performance (instruction count) — 🎉 improvement:
|
| benchmark | base Ir | PR Ir | Δ | |
|---|---|---|---|---|
bondedForces |
38.24M | 38.24M | -0.00% | ✅ |
boxTransforms |
10.67M | 10.67M | +0.00% | ✅ |
constraints |
10.92M | 10.91M | -0.04% | ✅ |
coulombKernel |
5.80M | 5.80M | +0.00% | ✅ |
forceKernel |
14.16M | 14.16M | -0.00% | ✅ |
integrator |
32.44M | 32.44M | -0.00% | ✅ |
interWater |
1681.44M | 1681.40M | -0.00% | ✅ |
kinetics |
8.55M | 8.55M | -0.01% | ✅ |
linearAlgebra |
2.08M | 2.08M | +0.00% | ✅ |
nonCoulombPairs |
5.48M | 5.48M | +0.00% | ✅ |
shiftVector |
5.81M | 5.81M | +0.00% | ✅ |
virial |
10.44M | 9.10M | -12.79% | 🎉 |
Deterministic callgrind instruction counts vs the base branch; gated at ±2%. Not wall-clock.
galjos
previously approved these changes
Aug 11, 2026
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## dev #490 +/- ##
==========================================
+ Coverage 91.13% 91.19% +0.05%
==========================================
Files 319 316 -3
Lines 14534 14515 -19
Branches 4817 4810 -7
==========================================
- Hits 13246 13237 -9
+ Misses 1202 1192 -10
Partials 86 86 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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github-actions
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dismissed
galjos’s stale review
August 12, 2026 06:10
Approval dismissed: new commits contain changes beyond a merge-up from dev.
galjos
self-requested a review
August 12, 2026 07:01
Member
because you removed virial timing instrumentation. Should be fix the perf bench to account for this? |
ape33
requested changes
Aug 12, 2026
ape33
reviewed
Aug 12, 2026
| const auto centerOfMass = molecule.getCenterOfMass(); | ||
| const size_t numberOfAtoms = molecule.getNumberOfAtoms(); | ||
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| for (size_t i = 0; i < numberOfAtoms; ++i) |
galjos
approved these changes
Aug 13, 2026
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closes #486