Atom and moltype strong types - #581
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⚡ Performance (instruction count) — 🎉 improvement:
|
| benchmark | base Ir | PR Ir | Δ | |
|---|---|---|---|---|
bondedForces |
38.25M | 38.25M | +0.00% | ✅ |
boxTransforms |
10.67M | 10.67M | +0.00% | ✅ |
constraints |
11.03M | 11.06M | +0.29% | ✅ |
coulombKernel |
5.80M | 5.80M | +0.00% | ✅ |
forceKernel |
13.54M | 9.98M | -26.30% | 🎉 |
integrator |
32.91M | 32.91M | -0.00% | ✅ |
interWater |
1679.92M | 1689.12M | +0.55% | ✅ |
kinetics |
8.55M | 8.55M | -0.00% | ✅ |
linearAlgebra |
2.08M | 2.08M | +0.00% | ✅ |
nonCoulombPairs |
5.48M | 5.48M | +0.00% | ✅ |
shiftVector |
5.81M | 5.81M | +0.00% | ✅ |
virial |
10.04M | 10.04M | -0.00% | ✅ |
Deterministic callgrind instruction counts vs the base branch; gated at ±2%. Not wall-clock.
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## dev #581 +/- ##
==========================================
- Coverage 91.44% 91.34% -0.11%
==========================================
Files 322 322
Lines 14628 14601 -27
Branches 4915 4930 +15
==========================================
- Hits 13377 13337 -40
- Misses 1169 1176 +7
- Partials 82 88 +6 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
- Updated AngleForceField, BondForceField, and DihedralForceField tests to use parameter structs for setting equilibrium values and force constants. - Modified AngleType, BondType, DihedralType, and JCouplingType tests to utilize parameter structs for improved clarity and maintainability. - Adjusted test assertions to reflect the new parameter struct access methods. - Removed unnecessary includes and improved code formatting for better readability.
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