feat(ocineb): simplify#332
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HaoZeke merged 7 commits intoTheochemUI:mainfrom Apr 19, 2026
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Benchmark ResultsTip 1 benchmark(s) improved
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Raw asv-spyglass output |
MetatomicPotential: - forceBatch() for single forward+backward pass across N systems - Disable JIT profiling for bitwise-identical parallel results - Per-image potentials only for intermediates, not endpoints NEB: - updateForces uses batch path when pot->supportsBatchEvaluation() - Dimer/ImprovedDimer batch their 2-system evaluations Matter: - forcesData() and setComputedPotential() for external result injection
- alpha_tol >= 1/sqrt(2): Householder stability bound - S = 1: unique linear penalty P(alpha) = 0.5 + 0.5*alpha, B = 0.5 - Warm-start dimer from cached eigenvector - Remove penalty_strength, penalty_base parameters - Remove force monotonicity check - Single user-facing parameter: lambda_rel
Position restore on status=-2 ONLY: when the dimer finds positive curvature, the CI is at a minimum (not a saddle). Restore to pre-MMF position and clear warm-start cache. For other failures (alignment loss, force increase with valid saddle), let the NEB recover naturally -- the dimer's position may still be useful. CUDA determinism: strict mode when CUBLAS_WORKSPACE_CONFIG is set, warn-only otherwise. Prevents ULP-level divergence in vesin neighbor list matmuls from accumulating over NEB iterations.
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