Closed streeve closed 4 years ago
First, this removes any dependency of NNP kernels on CabanaMD specific types (System), instead passing Cabana types (slices and neighbor lists)
System
It also aligns a few setup functions with the main n2p2 code (where possible).
Finally, arrays are converted to Kokkos::Views for more flexibility, with create_mirror_view_and_copy to reduce copying.
Kokkos::Views
create_mirror_view_and_copy
One downside is that while the number of symmetry functions is now dynamic within the NNP code, a compile time max number is needed for the AoSoAs.
This is one more piece towards #37
First, this removes any dependency of NNP kernels on CabanaMD specific types (
System), instead passing Cabana types (slices and neighbor lists)It also aligns a few setup functions with the main n2p2 code (where possible).
Finally, arrays are converted to
Kokkos::Viewsfor more flexibility, withcreate_mirror_view_and_copyto reduce copying.One downside is that while the number of symmetry functions is now dynamic within the NNP code, a compile time max number is needed for the AoSoAs.
This is one more piece towards #37