rgpot kernel inventory¶
eOn-6yzk is the migration epic. This is the current split, not a
claim that the epic is done.
Already in rgpot (used via headers / FortranPots)¶
LJ, LJ cluster, Morse, ZBL, D3, D4, Expr, MOPAC, and the Fortran
kernels (SW, EDIP, Tersoff, Lenosky, EAM-Al, FeHe, CuH2, TIP4P-H)
when with_fortran_pots is on.
Highway SIMD for Morse/LJ belongs in rgpot, not client/potentials.
Still in-tree (engines / adapters)¶
Tree |
Why it stays |
|---|---|
ASE / ASE_NWCHEM / ASE_ORCA |
Python calculator adapters |
AMS / AMS_IO / VASP / LAMMPS / MPIPot / ExtPot / SocketNWChem |
subprocess / file engines |
Metatomic / XTBPot |
optional heavy engines (also have rgpot engine .so loaders) |
EMT / EAM / Water / Water_Pt / GPR / CatLearn |
not yet in rgpot |
Adding a new empirical kernel should go to rgpot first.