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SSAGESLabs / PySAGES Public

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Fixes and optimizations to jax-md backend#354

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em819 wants to merge 7 commits intoSSAGESLabs:mainSSAGESLabs/PySAGES:mainfrom

em819:mainem819/PySAGES:mainCopy head branch name to clipboard

Conversation Commits7 (7)Checks Files changed

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Fixes and optimizations to jax-md backend#354
em819 wants to merge 7 commits intoSSAGESLabs:mainfrom
em819:main

Commits

Commits on Jun 17, 2025

Fix order in jax-md step to avoid bug for 1 step md
Evmoerman
committed
Add optional chain data to snapshot
Evmoerman
committed
Simply Snapshot chain information into dict
Evmoerman
committed

Commits on Jun 19, 2025

Add back addition of bias to force (previously switched off for debugging)
Evmoerman
committed

Commits on Jun 25, 2025

Accelerate jax-md run fn via jax fori_loop + disable re-compilation of step fn upon restart
Evmoerman
committed
Add callback option to _run_body
Evmoerman
committed
Make fori_loop version optional
Evmoerman
committed

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