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JAX MD release v0.1.22

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@sschoenholz sschoenholz released this 01 Dec 17:11
· 346 commits to main since this release
b1c5f11

More neighbor list improvements.

Changes:

  • Improves overflow checking in neighbor lists by also checking for buffer overflows in cell lists.
  • Modernizes cell list API to mimic neighbor lists (adds allocate and update functions).
  • Neighbor list no longer carries the cell list update function explicitly.
  • Thread neighbor list keyword arguments through energy functions.
  • Remove scaling of dr_threshold by radius in soft sphere and Lennard-Jones potentials.