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Pull request overview
Updates the dreid-forge dependency on dreid-kernel to pick up an upstream fix for Buckingham reflection-point precomputation, preventing corrupted (r_max², 2E_max) tuples from being generated and propagated into downstream VdW parameter generation.
Changes:
- Bumped
dreid-kernelfrom0.4.1to0.4.2inCargo.toml.
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Summary:
dreid-kernel ≤0.4.1'sBuckingham::precomputeuses Newton's method seeded atr_minto locate the repulsive-wall barrierr_max, but the energy surface is monotonically increasing on(0, r_min), so it converges towardr_mininstead — yieldingr_max² ≈ r_min²and2E_max ≈ −2D₀.forge::paramgen::generate_vdw_potentialsstores this corrupted tuple verbatim, causing the downstream kernel to apply energy reflection at equilibrium distance and producing incorrect Buckingham VdW parameters. Bumpsdreid-kernelto 0.4.2 to pull in the bisection fix.Changes:
dreid-kernelto0.4.2inCargo.toml