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fix(package): Bump dreid-kernel to 0.4.2 to Fix Buckingham Reflection-Point Algorithm#22

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TKanX merged 1 commit intomainfrom
bugfix/20-newtons-method-converges-to-minimum-instead-of-barrier-in-dreid-kernel-buckingham-precompute
Mar 28, 2026
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fix(package): Bump dreid-kernel to 0.4.2 to Fix Buckingham Reflection-Point Algorithm#22
TKanX merged 1 commit intomainfrom
bugfix/20-newtons-method-converges-to-minimum-instead-of-barrier-in-dreid-kernel-buckingham-precompute

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@TKanX TKanX commented Mar 28, 2026

Summary:

dreid-kernel ≤0.4.1's Buckingham::precompute uses Newton's method seeded at r_min to locate the repulsive-wall barrier r_max, but the energy surface is monotonically increasing on (0, r_min), so it converges toward r_min instead — yielding r_max² ≈ r_min² and 2E_max ≈ −2D₀. forge::paramgen::generate_vdw_potentials stores this corrupted tuple verbatim, causing the downstream kernel to apply energy reflection at equilibrium distance and producing incorrect Buckingham VdW parameters. Bumps dreid-kernel to 0.4.2 to pull in the bisection fix.

Changes:

  • Bumped dreid-kernel to 0.4.2 in Cargo.toml

@TKanX TKanX self-assigned this Mar 28, 2026
@TKanX TKanX added the bug 🐛 Something isn't working label Mar 28, 2026
Copilot AI review requested due to automatic review settings March 28, 2026 08:06
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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-kernel from 0.4.1 to 0.4.2 in Cargo.toml.

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@TKanX TKanX merged commit b90eef5 into main Mar 28, 2026
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@TKanX TKanX deleted the bugfix/20-newtons-method-converges-to-minimum-instead-of-barrier-in-dreid-kernel-buckingham-precompute branch March 28, 2026 08:11
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Newton's Method Converges to Minimum Instead of Barrier in dreid-kernel Buckingham::precompute

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