fix(pt_expt): fail-fast on .pt2 GNN inference without LAMMPS atom-map#5450

Merged

njzjz merged 8 commits into

deepmodeling:masterfrom

wanghan-iapcm:fix-pt-expt-lammps-no-atom-map

May 23, 2026

Commits on May 21, 2026

fix(pt_expt): fail-fast on .pt2 GNN inference without LAMMPS atom-map
Han Wang
committed

Commits on May 22, 2026

fix(pt_expt): tighten multi-rank fail-fast + drop invalid atom_modify map no
Han Wang
committed
refactor(pt_expt): restructure fail-fast as two table-mirrored throws
Han Wang
committed
test(lmp,infer): add spin four-cell coverage matrix (A/B/B-mr/C/D/D-mr)
Han Wang
committed
fix(lmp): use lmp_list.nprocs and populate spin atom-map for fail-fast
Han Wang
committed
refactor(nlist): move nprocs into InputNlist constructors
Han Wang
committed
test(lmp): add virial parity assertion in spin no-atom-map MPI test
Han Wang
committed
refactor(nlist): drop nprocs param from 4-arg ctor; mirror matrix comment
Han Wang
committed