Dockerfile.gpaw

FROM ubuntu:22.04

ENV DEBIAN_FRONTEND=noninteractive
ENV TZ=Etc/UTC

RUN apt-get update && apt-get install -y \
    python3.10 \
    python3.10-venv \
    python3.10-dev \
    build-essential \
    autoconf \
    automake \
    libtool \
    make \
    cmake \
    wget \
    git \
    libopenblas-dev \
    libfftw3-dev \
    libopenmpi-dev \
    openmpi-bin \
    libscalapack-mpi-dev \
    libelpa-dev \
    libomp-dev \
    && apt-get clean \
    && rm -rf /var/lib/apt/lists/*

RUN python3.10 -m venv /opt/venv \
    && /opt/venv/bin/pip install --upgrade pip

RUN /bin/bash -c -o pipefail \
    "source /opt/venv/bin/activate && \
     pip install --no-cache-dir numpy && \
     pip install --no-cache-dir git+https://gitlab.com/ase/ase"

# install libxc
RUN cd /opt && \
    wget https://gitlab.com/libxc/libxc/-/archive/6.2.2/libxc-6.2.2.tar.bz2 -O libxc-6.2.2.tar.bz2 && \
    tar -xvf libxc-6.2.2.tar.bz2 && \
    cd libxc-6.2.2 && \
    autoreconf -i && \
    ./configure --prefix=/usr/local CFLAGS="-fPIC" && \
    make -j$(nproc) && \
    make install && \
    ldconfig

# install GPAW
WORKDIR /opt/gpaw
ENV GPAW_CONFIG=/opt/gpaw/siteconfig.py
RUN echo "scalapack = True" >> siteconfig.py \
    && echo "fftw = True" >> siteconfig.py \
    && echo "elpa = True" >> siteconfig.py \
    && echo "libraries = ['openblas', 'fftw3', 'scalapack-openmpi', 'elpa', 'omp5']" >> siteconfig.py \
    && echo "library_dirs = ['/usr/lib', '/usr/local/lib']" >> siteconfig.py \
    && echo "extra_link_args = ['/usr/local/lib/libxc.a']" >> siteconfig.py \
    && echo "include_dirs = ['/usr/include', '/usr/local/include', '/usr/include/elpa']" >> siteconfig.py
RUN /bin/bash -c -o pipefail "source /opt/venv/bin/activate && pip install --no-cache-dir gpaw dftd3"
RUN mkdir /opt/gpaw-data
RUN /bin/bash -c -o pipefail "source /opt/venv/bin/activate && yes | gpaw install-data /opt/gpaw-data" || true

ARG PSIFLOW_VERSION
RUN /bin/bash -c -o pipefail \
    "source /opt/venv/bin/activate && pip install --no-cache-dir git+https://github.com/molmod/psiflow.git@${PSIFLOW_VERSION}"
RUN ln -s /opt/venv/lib/python3.10/site-packages/psiflow/reference/gpaw_.py /opt/run_gpaw.py 

# Create entrypoint script
RUN echo '#!/bin/bash' >> /opt/entry.sh && \
    echo 'source /opt/venv/bin/activate' >> /opt/entry.sh && \
    echo 'export LD_LIBRARY_PATH="/usr/local/lib:${LD_LIBRARY_PATH}"' >> /opt/entry.sh && \
    echo 'export GPAW_SETUP_PATH="/opt/gpaw-data/gpaw-setups-24.1.0"' >> /opt/entry.sh && \
    echo '"$@"' >> /opt/entry.sh
RUN chmod +x /opt/entry.sh

# libxc needed at runtime
ENV LD_LIBRARY_PATH="/usr/local/lib:${LD_LIBRARY_PATH}"
ENTRYPOINT ["/opt/entry.sh"]


# Default command
CMD ["bash"]