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docs: document LAMMPS support in root README, tidy lammps/README
Add a LAMMPS support section to the root README pointing to lammps/README.md, and clean up lammps/README.md: drop internal phase jargon, fix the stale "DGL-only" architecture note, and remove the dangling design-notes reference. Also drop the outdated AdvancedSoft third-party LAMMPS reference now that there is a first-party pair style. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
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README.md

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@@ -116,6 +116,14 @@ pip install matgl[ops] # NVIDIA Warp kernels for TensorNet/QET (NVIDIA GPU, t
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pip install matgl[jax] # JAX/XLA inference for TensorNet/QET (CPU / CUDA / Apple Silicon)
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```
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## LAMMPS support
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MatGL ships a native LAMMPS `pair_style matgl` that evaluates a TorchScript-compiled MatGL **TensorNet** PES
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(energies, forces, and virials) on every timestep via LibTorch, with both a CPU/serial pair style and a Kokkos
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GPU/host variant (`pair_style matgl/kk`). Export a LAMMPS-loadable model from any pre-trained TensorNet with
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`mgl create-lammps-model`. Build and usage instructions, the input-deck syntax, and current limitations are in
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[`lammps/README.md`](lammps/README.md).
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## Docker images
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Docker images have now been built for matgl, together with LAMMPS support. They are available at the
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- [API docs][apidocs] for all classes and methods.
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- [Developer Guide](developer.md) outlines the key design elements of `matgl`, especially for developers wishing to
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train and contribute matgl models.
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- AdvancedSoft has implemented a [LAMMPS interface](https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-M3GNET)
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to both the TF and MatGL version of M3GNet.
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## References
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lammps/README.md

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@@ -17,9 +17,9 @@ This directory ships:
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The Python side (one repo up) ships `mgl create-lammps-model`, which
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produces the `.pt` artifact these pair styles consume.
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> **Status — Phases 2 + 3 of the MatGL LAMMPS-Kokkos plugin.** CPU CI
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> exists (`.github/workflows/lammps-build.yml`); GPU runs require a
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> CUDA-capable runner (not in CI yet).
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> **Status.** The CPU/serial pair style is exercised in CI
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> (`.github/workflows/lammps-build.yml`). The Kokkos GPU variant builds
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> but is not yet covered in CI, as GitHub-hosted runners have no GPU.
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## Building
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proportionally to the number of ranks.
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- **No restart support.** The model lives on disk; `restart` files don't
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capture the path. Re-issue `pair_style` / `pair_coeff` after a restart.
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- **TensorNet only.** M3GNet, CHGNet, MEGNet, SO3Net, QET are DGL-only
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in the matgl repo and would need PyG ports first.
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- **TensorNet only.** The pair style loads a TorchScript-compiled
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TensorNet PES. Other architectures (M3GNet, CHGNet, MEGNet, SO3Net,
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QET) are not yet wired into the LAMMPS export path.
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## Continuous integration
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LAMMPS energy against the Python reference.
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The Kokkos variant is **not** exercised in CI today — GitHub-hosted
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runners have no GPU. Hardware-accelerated CI is on the Phase-3 follow-up
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list and likely lives on a self-hosted CUDA runner.
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runners have no GPU. Hardware-accelerated CI would need a self-hosted
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CUDA runner.
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## Verifying a build
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## Reference
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Plan and design notes:
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[`develop-a-kokkos-plugin-eventual-hare.md`](https://github.com/materialyzeai/matgl/tree/lammps).
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The Python wrapper is documented inline at
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`src/matgl/ext/_lammps.py` in the matgl repo.
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The Python wrapper that exports LAMMPS-loadable models is documented
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inline at `src/matgl/ext/_lammps.py` in the matgl repo.

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