rgpot kernel inventory¶
This is the current split of kernels between eOn and rgpot, not a claim that the move is finished.
Already in rgpot (used via headers / FortranPots)¶
LJ, LJ cluster, Morse, ZBL, D3, D4, Expr, MOPAC, XTB (-Dwith_xtb=true), 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 |
optional heavy engine (also has an rgpot engine .so loader) |
EMT / EAM / Water / Water_Pt / GPR / CatLearn |
not yet in rgpot |
Adding a new empirical kernel should go to rgpot first.
Neighbor lists¶
eonc::VesinNeighbors stays in eOn. Metatomic calls vesin_neighbors
directly and does not use that wrapper, so Metatomic is not the only
consumer of vesin headers. Wrap builds take vesin from the rgpot
subproject. Builds against an installed rgpot still compile eOn’s
vendored translation unit, because an installed rgpot.pc does not
export vesin headers. Moving the wrapper into rgpot would be an rgpot
API change, not a deletion of client/thirdparty/vesin.
Adding a kernel¶
New empirical kernels go into rgpot, then an RgpotAdapter arm in eOn.
See Porting potentials.