| # MLIP router 5-env stack, CPU-only (ccel-mace snapshot 2026-08-21) | |
| # envs: grace / nequip / esen / tace2 / mbd, all python 3.11 | |
| FROM mambaorg/micromamba:1.5.10-noble | |
| USER root | |
| RUN apt-get update && apt-get install -y --no-install-recommends git build-essential && rm -rf /var/lib/apt/lists/* | |
| USER mambauser | |
| COPY requirements/ /tmp/req/ | |
| # one layer per env for cache-friendly retries | |
| RUN micromamba create -y -n grace -c conda-forge python=3.11 pip && \ | |
| micromamba run -n grace pip install --no-cache-dir -r /tmp/req/grace.txt | |
| RUN micromamba create -y -n nequip -c conda-forge python=3.11 pip && \ | |
| micromamba run -n nequip pip install --no-cache-dir -r /tmp/req/nequip.txt \ | |
| --extra-index-url https://download.pytorch.org/whl/cpu | |
| RUN micromamba create -y -n esen -c conda-forge python=3.11 pip && \ | |
| micromamba run -n esen pip install --no-cache-dir -r /tmp/req/esen.txt \ | |
| --extra-index-url https://download.pytorch.org/whl/cpu \ | |
| -f https://data.pyg.org/whl/torch-2.4.1+cpu.html | |
| RUN micromamba create -y -n tace2 -c conda-forge python=3.11 pip && \ | |
| micromamba run -n tace2 pip install --no-cache-dir -r /tmp/req/tace2.txt \ | |
| --extra-index-url https://download.pytorch.org/whl/cpu | |
| RUN micromamba create -y -n mbd -c conda-forge python=3.11 pip && \ | |
| micromamba run -n mbd pip install --no-cache-dir -r /tmp/req/mbd.txt \ | |
| --extra-index-url https://download.pytorch.org/whl/cpu | |
| CMD ["/bin/bash"] | |