| # GRACE foundation-model deployment changelog |
|
|
| Each entry = one HF release of the foundation models. Versioning follows |
| `pgs/uq/deployment_protocol.md` §4: |
|
|
| - **`vX`** — single **incremental release version** (1, 2, 3, …), shared by the |
| `model-vX` / `checkpoint-vX` / `kk-vX` tags of a release. Monotonic; never reused. |
| - **`-uq-vN`** — UQ feature version of the artifacts in that release (uqv6 → `-uq-v6`). |
|
|
| This file is the **source of truth**, tracked in-repo. On every deploy a copy is |
| uploaded to the HF repo root as `CHANGELOG.md` (same `create_commit` as the payloads). |
| Newest release on top. |
|
|
| --- |
|
|
| ## v3 — uq-v6 — model tag RE-ISSUED 2026-07-06 (add `compute_dense` to 2L) |
| |
| - **Deliberate, one-time reset of the immutable `model-v3-uq-v6` tag** (protocol §4 tags are |
| normally never moved; done here on explicit request). Only the **SavedModel** payload |
| changed — `checkpoint-v3-uq-v6` and `kk-v3-uq-v6` are **untouched** (checkpoints and kokkos |
| are byte-identical; the re-export was made *from* those same checkpoints). |
| - **What changed:** the **10 2L** models (OMAT/SMAX/SMAX-OMAT, medium+large), both fp32 and |
| `-fp64` = **20 SavedModels**, re-exported so the SavedModel now also carries the |
| **`compute_dense`** signature (fast dense-reshape neighbor engine) beside `compute` |
| (segment_sum). Enables `TPCalculator(..., mode="uniform")` / the dense engine on these models. |
| - **1L unchanged (8 models):** 1L is a local, scalar-SPBF architecture with **no** equivariant |
| dense engine, so `compute_dense` does not apply — the 1L SavedModels under the tag are the |
| same v3 artifacts. |
| - Re-export reused the existing uqv6 GMM artifacts (no retrain, no GMM rebuild). Weights |
| identical: re-export vs the previous SavedModel agrees to machine precision (fp64 dE=0, |
| dF~1e-15; fp32 pure summation-reorder round-off ≤5e-6). `compute` vs `compute_dense` E/F |
| agree (fp64 dE=0). fp64 dirs re-exported with `GRACE_UQ_LENIENT_LOAD=1` (old-format |
| checkpoints carry one extra non-weight bool flag; validated safe against the deployed fp64). |
| - **Client URLs unchanged** — `foundation_models.py` already pins `model-v3-uq-v6`; the shifted |
| tag serves the compute_dense 2L SavedModels transparently. |
| |
| --- |
| |
| ## v4 — uq-v6 — *DEPLOYED 2026-07-06* |
| |
| - First **3-layer (3L)** GRACE foundation models, shipped with UQ: |
| **`GRACE-3L-OMAT-large`** (base, fitted on OMat24) and |
| **`GRACE-3L-OMAT-large-ft-AM`** (fine-tuned on sAlex+MPTraj). |
| - **uqv6** UQ feature (schema 6, basis-RP **D=132**, normalize + log-norm density); |
| per-atom gamma flags both compression and stretch. |
| - **fp32-only.** These models are natively fp32 (no fp64 build exists), so the bare |
| name *is* the fp32 payload — there is **no `-fp64` variant** (unlike the 18 v3 |
| 2L/1L models). kokkos.npz is float-promoted (fp64 storage), served separately. |
| - **LAMMPS kk = `pair_style grace/3l/kk[/fp32]`** — MIXED/FP32 precision only (there |
| is no fp64 3L kk kernel). Requires the schema-6-aware build with `grace/3l/kk` |
| compiled in (its cuBLAS-sgemm selftest threshold is sized for fp32 GEMM). KK-vs-TF |
| agreement is therefore at fp32 tolerance (E ≤5e-7 eV/atom, F ≤1.5e-6 eV/Å, |
| gamma rel ≤3e-5), not the ~1e-8 of the fp64 2L/1L kk. |
| - Validated (2026-07-06): KK-vs-TF (E/F/stress + gamma, both models) + quick E-nn |
| (gamma bounded, no compression blow-up). |
| - Tags: `model-v4-uq-v6`, `checkpoint-v4-uq-v6`, `kk-v4-uq-v6`. |
| - Supersedes the earlier upload-only, non-UQ `model-v3` ft-AM SavedModel (left in place; |
| immutable). |
| |
| ## v3 — uq-v6 — *DEPLOYED 2026-06-26* |
| |
| - All 18 foundation models rebuilt with the **uqv6** UQ feature (schema 6: |
| L2-normalized basis direction `(B/‖B‖)@R` + log-norm density channels). |
| De-collapses GMM covariance and flags **both** compression and stretch. |
| - **Default precision flipped to fp32.** The bare model name now resolves to the |
| **fp32** SavedModel + checkpoint (2× faster, ½ memory; fp32↔fp64 gap negligible — |
| gamma max-rel ≤5e-5). The full-precision build is published non-default as |
| **`<name>-fp64`**. ⚠ Users who pull the bare name get fp32 on the next cache-miss; |
| use `<name>-fp64` for tight finite-difference / bit-reproducible work. kokkos is |
| precision-agnostic (one fp64 npz serves both). |
| - kokkos exports re-baked from the uqv6 artifacts (`uq_schema_version = 6`, |
| `uq_feature_dim` 130 (1L) / 131 (2L), `uq_rp_normalize` + `uq_rp_add_density_channel`). |
| - **kokkos.npz distributed separately** as a raw file (not bundled in the model |
| tarball) — see protocol §6. |
| - Tags: `model-v3-uq-v6`, `checkpoint-v3-uq-v6`, `kk-v3-uq-v6`. |
| - Done (2026-06-26): all 18 kokkos exported; UFF-GARDEN restaged fp32-default + `-fp64`; |
| `foundation_models.py` wired (fp32 default, `-fp64` registered, kokkos separate-dist); |
| `bin/upload_v3_{uqv6,kokkos}_hf.sh` written + dry-run-validated; schema-6-aware kk |
| `pair_style grace` C++ build **shipped** (kk-vs-TF validated 18/18 OK for E/F/stress |
| fp64 GPU + gamma fp64 GPU / fp32 CPU). |
| - Deployed (2026-06-26): pushed to HF `AMS-ICAMS-RUB/grace-foundation-models` — |
| models+checkpoints (72 archives, 10.2 GB) at commit `4aff666` (tags `model-v3-uq-v6`, |
| `checkpoint-v3-uq-v6`); kokkos (18 npz, 3.28 GB) at commit `75456fa` (tag `kk-v3-uq-v6`); |
| CHANGELOG.md uploaded. Client (`foundation_models.py`/`grace_models.py`) committed `ef000a2` |
| already resolves these tags. No blockers left. |
|
|
| ## v2 — *superseded by v3 (2026-06-26)* |
|
|
| - Previous generation, live on the legacy HF tags `kk` (model archives, kokkos |
| bundled) and `uq-v1` (original 8 OMAT-UQ checkpoints). UQ = uqv2/uqv3-era. |
| - This is the baseline the v3 rollout supersedes. |
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