| 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"] | |