Switch to neigh half flag for Kokkos

mir-group / flare

An open-source Python package for creating fast and accurate interatomic potentials.

https://mir-group.github.io/flare

MIT License

295 stars 71 forks source link

Switch to neigh half flag for Kokkos #418

Closed anjohan closed 1 month ago

anjohan commented 1 month ago

As of a recent update to the LAMMPS development branch, LAMMPS does not allow the neigh full newton on combo. The full/half flag doesn't affect the actual neighbor list anyways, so I've updated the pair styles to allow for the half flag.