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feat: add CPU SNAP potential support - #8235

Merged

mohanchen merged 38 commits into

deepmodeling:developfrom

19hello:feature/snap-cpu-develop

Nov 4, 2026

Merged

feat: add CPU SNAP potential support#8235
mohanchen merged 38 commits into
deepmodeling:developfrom
19hello:feature/snap-cpu-develop

Commits on Oct 14, 2026
- WIP: add CPU SNAP potential support
  Fei Yang
  committed
  6c0399c
Commits on Oct 29, 2026
- Merge remote-tracking branch 'origin/develop' into feature/snap-cpu-develop
  Fei Yang
  committed
  bd0f0a2
- feat: add CPU SNAP potential support
  Fei Yang
  committed
  3c456f7
- fix: avoid global dependency in SNAP factory
  Fei Yang
  committed
  0137a83
- fix: keep SNAP factory dependency budget neutral
  Fei Yang
  committed
  c81603d
- refactor: align SNAP module and file naming
  Fei Yang
  committed
  f55e7ee
- test: use ABACUS-generated SNAP fixture
  Fei Yang
  committed
  70178c5
- refactor: split SNAP descriptor derivatives
  Fei Yang
  committed
  64e53b9
- ci: rerun PR checks
  Fei Yang
  committed
  47543b3
Commits on Nov 1, 2026
- fix: validate and implement SNAP inner switching and boundary forces
  Fei Yang
  committed
  bf20cc5
- refactor: keep SNAP model validation focused
  Fei Yang
  committed
  fa972d4
- refactor: reuse SNAP environment during force derivatives
  Fei Yang
  committed
  5de89a4
- fix: confirm SNAP model paths in stdout and running log
  Fei Yang
  committed
  2f0dff3
- docs: define SNAP chemical channel order and test mapping
  Fei Yang
  committed
  7e4bc50
- test: cross-check angular quadratic SNAP forces and virial
  Fei Yang
  committed
  0b6f111
- refactor: add cell-independent SNAP contribution accumulator
  Fei Yang
  committed
  709b6ec
- refactor: use SNAP accumulator for MDCell contributions
  Fei Yang
  committed
  45dd062
- refactor: use SNAP accumulator for UnitCell contributions
  Fei Yang
  committed
  8fbec3f
Commits on Nov 2, 2026
- refactor: centralize SNAP regression models and test layout
  Fei Yang
  committed
  68d5575
- refactor: shorten SNAP source and test file names
  Fei Yang
  committed
  be7660a
- refactor: shorten SNAP identifiers to 15 characters
  Fei Yang
  committed
  892a384
- fix: report SNAP evaluation errors through WARNING_QUIT
  Fei Yang
  committed
  b7c780b
- test: name SNAP model fixtures for each regression case
  Fei Yang
  committed
  8def046
- refactor: restore descriptive SNAP source naming
  Fei Yang
  committed
  c784e44
- test: use numbered SNAP model filenames
  Fei Yang
  committed
  9e3a452
- refactor: shorten SNAP Clebsch-Gordan filenames
  Fei Yang
  committed
  c8ae6fe
- fix: skip zero-weight SNAP neighbors in force derivatives
  Fei Yang
  committed
  f12fb78
- test: cover angular chemical channel permutation and forces
  Fei Yang
  committed
  33c11ba
- perf: index SNAP Clebsch-Gordan coefficients
  Fei Yang
  committed
  0140a22
- refactor: require explicit SNAP central element in accumulation
  Fei Yang
  committed
  3c24ea2
- refactor: remove unused SNAP helpers and derivative values
  Fei Yang
  committed
  13ebc3e
- fix: report SNAP failures from nonzero MPI ranks
  Fei Yang
  committed
  70f2417
- fix(snap): validate model data and reuse descriptor work
  Fei Yang
  committed
  74259aa
- fix(snap): reject radial factors above one
  Fei Yang
  committed
  0a4bda2
Commits on Nov 3, 2026
- Merge remote-tracking branch 'origin/develop' into feature/snap-cpu-develop
  Fei Yang
  committed
  ae972f3
- fix(snap): cover chemical cache and restore device log
  Fei Yang
  committed
  3a554ae
- fix(snap): remove arbitrary distance cutoff and relocate MPI check
  Fei Yang
  committed
  ef22d49
- test(snap): remove Python MPI error harness
  Fei Yang
  committed
  9cf6a10

Commits

Commits on Oct 14, 2026

Commits on Oct 29, 2026

Commits on Nov 1, 2026

Commits on Nov 2, 2026

Commits on Nov 3, 2026