[yury-lysogorskiy]

Release 0.1.3: the files of the tag 0.1.3 (one commit). Merge with Rebase and merge.

Fixes, and the LAMMPS fork on the current stable LAMMPS.

Fixed

• macOS: when PyTorch from PyPI is loaded in the same process, two OpenMP runtimes are present and the process used to
  abort with OMP: Error #15. grace-runtime now raises a RuntimeError that explains the conflict and how to install
  PyTorch from conda-forge instead. (Not when KMP_DUPLICATE_LIB_OK is set, as with scikit-learn.)
• Python: setting or unsetting GRACE_GENERIC_KERNELS in a running process now takes effect with the next model
  load on the GPU, with the warning. Before, a GPU model loaded earlier was reused and ran the generic kernels without
  a warning, or kept them after the variable was unset.

LAMMPS (grace-runtime branch of the LAMMPS fork)

• Based on the stable LAMMPS release of 30 September 2026 (update 1, with Kokkos 5.2.1).
• grace/runtime/kk: GRACE-2L and GRACE-3L with comm_style tiled work with the device-side communication of this
  LAMMPS version.
• pace/kk, pace/extrapolation/kk: the keyword neigh (auto, shared, global) selects where the short neighbor
  list is kept on the GPU; with auto a list too large for on-chip memory uses global memory with a warning instead
  of stopping the run. On a CPU backend, the styles no longer leak their per-atom energy and stress arrays.
• AMD GPUs: the bundled Kokkos is built with Kokkos_ENABLE_IMPL_HIP_MALLOC_ASYNC=OFF, so that chunksize auto sees
  the freed GPU memory (with it on, GRACE-3L ran about 10 % slower on MI250X).
• With Kokkos 5.2.1, GRACE-1L and GRACE-2L-medium run about 2 % slower on an H200 than with the earlier Kokkos.

Changed defaults

• macOS: two OpenMP runtimes in one process raise a RuntimeError (see above).
• LAMMPS pace/kk: a short neighbor list that does not fit on-chip memory runs in global memory with a warning.
• LAMMPS, AMD GPUs: Kokkos_ENABLE_IMPL_HIP_MALLOC_ASYNC is OFF for the bundled Kokkos.