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This release contains a large refactor of the JAX MD simulation environments as well as new features built on this refactor including support for rigid body physics and preliminary support for simulations on TPU. This version also contains a preliminary version of Nequip as well as code to deserialize saved models.
- Refactor of simulation environments and rigid body physics with (@ellamichelleking, @xiyudu, @mc2engel, @rkruegs123)
- Preliminary TPU code with @Sohl-Dickstein.
- Neural network infrastructure + nequip with @simonbatzner, @doguscubuk, @amilmerchant.
- Improved handling of neighbor lists in triclinic systems.
Contributors
Sohl-Dickstein, amilmerchant, and 6 other contributors