Dockerfile

FROM ubuntu:20.04
SHELL ["/bin/bash", "-c"]

ARG MINIFORGE_NAME=Miniforge3
ARG MINIFORGE_VERSION=23.11.0-0
ARG TARGETPLATFORM

ENV CONDA_DIR=/opt/conda
ENV LANG=C.UTF-8 LC_ALL=C.UTF-8
ENV PATH=${CONDA_DIR}/bin:${PATH}

RUN apt-get update > /dev/null && \
    apt-get install --no-install-recommends --yes \
        wget bzip2 ca-certificates \
        git \
        tini \
        g++ \
        > /dev/null && \
    apt-get clean && \
    rm -rf /var/lib/apt/lists/* && \
    wget --no-hsts --quiet https://github.com/conda-forge/miniforge/releases/download/${MINIFORGE_VERSION}/${MINIFORGE_NAME}-${MINIFORGE_VERSION}-Linux-$(uname -m).sh -O /tmp/miniforge.sh && \
    /bin/bash /tmp/miniforge.sh -b -p ${CONDA_DIR} && \
    rm /tmp/miniforge.sh && \
    conda clean --tarballs --index-cache --packages --yes && \
    find ${CONDA_DIR} -follow -type f -name '*.a' -delete && \
    find ${CONDA_DIR} -follow -type f -name '*.pyc' -delete && \
    conda clean --force-pkgs-dirs --all --yes  && \
    echo ". ${CONDA_DIR}/etc/profile.d/conda.sh && conda activate base" >> /etc/skel/.bashrc && \
    echo ". ${CONDA_DIR}/etc/profile.d/conda.sh && conda activate base" >> ~/.bashrc

RUN git clone https://github.com/deepmodeling/DeePTB.git && \
    cd DeePTB && \
    bash install.sh cpu

# Add .venv activation to bashrc so dptb command is available
RUN echo 'source /DeePTB/.venv/bin/activate' >> ~/.bashrc

# Clean up caches to reduce image size
RUN conda clean --all -y && \
    rm -rf /root/.cache/pip /root/.cache/uv