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af09ca5 | 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 | FROM python:3.11-slim
LABEL org.scandium-labs.dataset.version="v0.1.0-rc.1"
LABEL org.scandium-labs.dataset.description="Scandium-Dataset — Curated computational materials dataset for SSB discovery"
SHELL ["/bin/bash", "-c"]
RUN apt-get update && apt-get install -y --no-install-recommends \
build-essential \
git \
wget \
&& rm -rf /var/lib/apt/lists/*
WORKDIR /app
COPY requirements.txt .
RUN pip install --no-cache-dir -r requirements.txt
COPY . .
RUN python3 -c "import ase, pymatgen, numpy, scipy; print('Dependencies OK')"
ENTRYPOINT ["python3"]
CMD ["--help"]
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