D3 todo

[YutackPark]

Moved from docs

TODO

• Remove atom_modify / compute virial dependency.
• Add support for ASE as calculator interface.
• Add support for multi GPUs (with e3gnn/parallel).
• Implement without Unified Memory.
• Unfix the threadsPerBlock=128.
• Unroll the repetition loop k (for small number of atoms).

[YutackPark]

@dambi3613 any helps & idea appreciated

• memory error when atoms of calculator is swapped frequently => create minimal example reproducing this error

• D3 options for sevenn_inference && batching for D3 things

• CPU fallback method

• More visible & kind documentation for D3 LAMMPS install process