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docker_build/Dockerfile

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+# 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"]