Optimize Kokkos implementation #401
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…elpful), added off-diagonal setflag, need cleaning"" This reverts commit 700f2c8.
… cartesian directions for Fij, combined dot products for B2B2 B2betaB2
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This PR includes various optimizations of the Kokkos pair style, should give a performance boost of at least 50% in typical cases. The main optimizations are 1) get rid of the atomic base gradients 2) compute max. "short" neighbor count and use this for basis function launch bounds. I also did minor cleaning.
This (unintentionally) fixes the unit tests with CUDA, which are currently failing on the master branch for the randomly generated systems.
I re-enabled the LAMMPS tests with multiple MPI ranks, both with and without Kokkos.