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Parity-LRX
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Commits on Jun 11, 2026
FSCETP
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Merge branch 'main' of https://github.com/Parity-LRX/FSCTEP
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aoti(n-dynamic): one .pt2 for ANY atom count, as the default deploy path
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lammps(aoti): pad-to-N_max + dual-core TorchScript fallback for the N-baked .pt2
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lammps(option A refined): limit message-passing centers to local + (K-1)-hop ghosts
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lammps(option A): extended-halo ghost-center edges for domain-decomposition correctness
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test: LAMMPS deploy validation + diagnostic helpers
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fix(lammps): fold periodic ghosts to local owner+shift so message-passing energy is correct
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fix: don't double-append the tensor_product_mode suffix to --checkpoint
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fix: save avg_num_neighbors + ictd-fix arch params in checkpoints; embed E0 in .pt2
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aoti: LAMMPS inference deployment via AOTInductor .pt2 (force in-graph)
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feat: make_fx-compile training (2nd-order backward) + pad-nodes-to-max
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Commits on Jun 10, 2026
perf: fixed-shape enablement for compile/cuda-graph (edge auto-padding + differentiable gmax)
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fusion: opt-in equivariant neighbor-attention scatter (DPA-4-style, distance-dominant)
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Precompute fp64 gmix higher-l u_so3 cache (output_l = lmax+1)
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fusion: opt-in gmix output lmax > backbone lmax
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Commits on Jun 6, 2026
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Commits on Jun 4, 2026
LAMMPS: sync export grid (long_range_mesh_size) to reciprocal solver
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Fix mesh_fft long-range reciprocal normalization (mesh^3 under-normalization)
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Commits on Jun 3, 2026
CG-TP: assemble path-preserving output out-of-place so compiled-autograd supports varying batch shapes
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Make compiled-autograd fault-tolerant to later-step recompile failures
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Add on-disk float64 cache for ICTD CG + pure-U tensors
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Commits on Jun 1, 2026
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Commits on May 31, 2026
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Commits on May 29, 2026
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Commits on May 9, 2026
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