| --- |
| license: mit |
| --- |
| |
| # MLIP Stack Docker (CPU) |
|
|
| Ready-to-run Docker image bundling five machine-learning interatomic potential (MLIP) stacks in isolated conda environments. Built for CPU-only machines (no CUDA required). All environments use Python 3.11. |
|
|
| | Env name | Stack | Key packages | |
| |---|---|---| |
| | `grace` | GRACE (tensorpotential) | tensorflow | |
| | `nequip` | NequIP / Allegro | nequip, torch 2.12 (cpu) | |
| | `esen` | eSEN (fairchem) | fairchem-core, torch 2.4.1 (cpu), torch_scatter/sparse | |
| | `tace2` | TACE | tace (git pin), torch 2.13 (cpu) | |
| | `mbd` | SevenNet and general MLIP tooling | sevenn, torch 2.8 (cpu), ase, pymatgen | |
| |
| ## Quick start |
| |
| ```bash |
| # download and load (~7.6 GB compressed, ~28 GB on disk) |
| wget https://huggingface.co/datasets/Seanmonami/mlip-stack-docker/resolve/main/mlip-router-stack_2026-08-21.tar.gz |
| docker load < mlip-router-stack_2026-08-21.tar.gz |
| |
| # interactive shell |
| docker run --rm -it mlip-router-stack:2026-08-21 |
| |
| # run something in a specific env |
| docker run --rm -v $PWD:/work -w /work mlip-router-stack:2026-08-21 \ |
| micromamba run -n mbd python your_script.py |
| ``` |
| |
| Inside the container, switch environments with `micromamba run -n <env> ...` or `micromamba activate <env>`. |
| |
| ## Rebuilding from source |
| |
| `docker_build/` contains the Dockerfile and per-env requirement files (pip freezes normalized to CPU wheels). `env_snapshots/` contains the original `conda env export` YAMLs and raw pip freezes captured from the source machine (Ubuntu 24.04, 2026-08-21). |
| |
| ```bash |
| cd docker_build && bash build.sh |
| ``` |
| |
| ## Notes |
| |
| - Model checkpoints are NOT included; download them via each package's own tooling (e.g. `sevenn`, `fairchem`, GRACE model registry). |
| - CUDA wheels were replaced with CPU wheels (`nvidia-*` and `triton` dropped). For GPU use, rebuild with the original pins in `env_snapshots/`. |
|
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