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2767608 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 | # 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"]
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