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Stabilize periodic GFN-FF optimization - #1430

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TyBalduf:fix/issue-1382-gfnff-optimization
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TyBalduf wants to merge 1 commit into
grimme-lab:mainfrom
TyBalduf:fix/issue-1382-gfnff-optimization

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@TyBalduf

@TyBalduf TyBalduf commented Aug 7, 2026

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Potential fix for #1382. LLM generated and haven't gotten a chance to carefully look over it, but figured it might at least serve as the base for fixing this issue.

LLM short summary:

The periodic L-BFGS implementation is also corrected to apply wrapped
history in the required order, reject nonpositive-curvature updates, retain
the previous displacement correctly, enforce the configured maximum step,
and honor optimization level, maximum-cycle, and maximum-displacement input.
Focused regression tests cover history wrapping and curvature rejection.

Signed-off-by: Ty Balduf <ty.balduf@schrodinger.com>
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