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Add spin-dependent NEP training and spin–lattice dynamics - #1849

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aboys-cb wants to merge 51 commits into

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MagTheoryLab:spin3-refactor

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Add spin-dependent NEP training and spin–lattice dynamics#1849
aboys-cb wants to merge 51 commits into
brucefan1983:masterfrom
MagTheoryLab:spin3-refactor

Commits on Jul 28, 2026
- feat: implement NEP_Spin runtime
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  08e8be1
- feat: implement TSPIN spin integrator
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- perf: optimize NEP_Spin neighbor filtering
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Commits on Aug 25, 2026
- feat: add NEP_Spin training support
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Commits on Aug 27, 2026
- feat(spin): add spin2 training and ZBL support
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Commits on Aug 28, 2026
- perf(main_nep): parallelize single-layer ANN by warp
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Commits on Aug 31, 2026
- fix(spin2): stabilize initialization and rank-one channels
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Commits on Sep 1, 2026
- docs(spin2): document Spin potential training
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- feat(tspin): add pressure and selective spin dynamics
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- perf(spin2): accelerate CUDA runtime and force paths
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- fix(spin): preserve baseline energy precision
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- refactor(spin2): remove legacy spin1 support
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Commits on Sep 3, 2026
- feat(spin): replace Spin2 with Spin3 protocol
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Commits on Sep 4, 2026
- feat(spin): add SIB spin integrators
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- feat(spin3): align grouped response training
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- fix(spin3): guard scaler initialization and cover active Ge spins
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- Merge upstream master into spin3 with framework adaptation
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- perf(spin3): share fused force kernels and enable training specialization
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Commits on Sep 7, 2026
- refactor(spin3): localize training policies
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- refactor(spin3): localize policies in spin-suffixed modules
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- refactor(spin3): remove magnetic force mode selector
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  76744b2
Commits on Sep 11, 2026
- fix(spin3): correct SIB thermal-noise normalization
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Commits on Sep 15, 2026
- feat(spin3): add group-selected external magnetic fields
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- Merge upstream master into spin3
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- feat(spin3): support fractional-region magnetic fields
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- docs(spin3): fix Sphinx formatting warnings
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  e2a6778
- feat(nep): train response loss from independent response.xyz
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  375ee9d
Commits on Oct 13, 2026
- fix(spin3): preserve checkpoint scaling on training restart
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- Merge upstream 9bbaed4 and add single-process multi-GPU NEP-Spin MD
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Commits on Oct 21, 2026
- fix(spin3): derive rotation response tangents in local spin coordinates
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- feat(spin3): normalize magnetic response loss within each group
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  c19587d
- fix(nep): preserve precision in prediction text output
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- Merge branch codex/bfo-response-finetune into spin3
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- Merge upstream master 98f22db before training model migration
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- Merge PR #1841 and migrate Spin3 to the training model interface
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- Fix Spin3 checkpoint lifecycle and simplify training integration
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  ec922dd
- Add power-driven spin FIRE with stagnation detection
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  37772a7
- Update spin source file headers to LGPLv3 or later
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  841a09b
- Add coupled atom, cell and spin FIRE relaxation
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- Centralize spin FIRE parameters in the class header
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- Add GLSD spin dynamics and complete MTTK and NHC restarts
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Commits on Oct 25, 2026
Commits on Oct 26, 2026
- Merge upstream and isolate Spin force and lattice restart support
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  988893f
- fix(spin): preserve temperature cache and isolate driver helpers
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  b7d58c1

Commits

Commits on Jul 28, 2026

Commits on Aug 25, 2026

Commits on Aug 27, 2026

Commits on Aug 28, 2026

Commits on Aug 31, 2026

Commits on Sep 1, 2026

Commits on Sep 3, 2026

Commits on Sep 4, 2026

Commits on Sep 7, 2026

Commits on Sep 11, 2026

Commits on Sep 15, 2026

Commits on Oct 13, 2026

Commits on Oct 21, 2026

Commits on Oct 25, 2026

Commits on Oct 26, 2026