[yury-lysogorskiy]

Release 0.1.2: the files of the tag 0.1.2 (one commit). Merge with Rebase and merge.

The early GRACE-1L/2L models, and fast GPU kernels for more GRACE-1L/2L fits.

Added

• Early GRACE-1L/2L models: GRACE-1L-OAM, GRACE-1L-OMAT, GRACE-2L-OAM and GRACE-2L-OMAT (and their older aliases)
  are in the registry and run on the CPU, NVIDIA and AMD GPUs, in Python and in LAMMPS, without an uncertainty head.
  Own fits of the early GRACE-1L/2L presets run as well: tensorpotential exports them as kokkos.npz format 2.
• More GRACE-1L/2L fits on the fast GPU kernels. A fit whose layers are narrower than compiled GPU kernels runs
  zero-padded to them, with the same results and a warning that names the widths (not models with an uncertainty
  head). GRACE-2L has kernels for the widths of the current registry models, of the early ones, and of fits with 48
  layer-2 radial channels; GRACE-1L fits run with up to 64 radial channels. The models guide lists the widths.
• GRACE_GENERIC_KERNELS=1: a GRACE-2L fit wider than all compiled GPU kernels runs on generic GPU kernels, several
  times slower, with a warning. Without the variable such a fit stops with an error that names its widths.

LAMMPS (grace-runtime branch of the LAMMPS fork)

• grace/runtime and grace/runtime/kk run the early GRACE-1L/2L models and own fits of their presets. The Kokkos
  style pads narrower fits like Python does, and with GRACE_GENERIC_KERNELS=1 runs wider GRACE-2L fits on the
  generic GPU kernels. Warnings appear as LAMMPS WARNING lines.

Documentation

• Benchmarks: H200, MI250X, L40S and CPU charts; the front page shows the execution speed.
• Models: which fits run on the fast GPU kernels, padded or not, and GRACE_GENERIC_KERNELS.

Changed defaults

• A GRACE-1L/2L model without GPU kernels of its own widths stopped with an error on a GPU. A narrower one now runs
  zero-padded with a warning; a wider GRACE-2L one still stops, and the error names GRACE_GENERIC_KERNELS=1.
• device="auto": such a wider GRACE-2L model raises instead of running on the CPU.
• kokkos.npz format version 2 for the early GRACE-1L/2L layouts. grace-runtime 0.1.1 and older refuse these files
  and ask for an update. Files of current models stay format 1.
• The GPU modules of grace-runtime-cuda12 / grace-runtime-rocm6 0.1.2 have interface version 7; grace-runtime
  0.1.2 refuses older modules. The packages pin each other, so a normal pip install matches them.