JAX MD release v0.1.22
sschoenholz
released this
01 Dec 17:11
·
346 commits
to main
since this release
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
andupdate
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.