# gpaw dockerfile(singurality可用)

1. 安裝完成後，進入容器後先 `source /etc/profile`
=> 讀取gpaw 路徑

3. 執行gpaw `gpaw -P 8 python test.py`

FROM centos:7
MAINTAINER gpaw

WORKDIR /
RUN yum install -y git which vim epel-release centos-release-scl python-pip \
                   zlib-devel bzip2-devel openssl-devel \
                   ncurses-devel sqlite-devel readline-devel tk-devel \
                   gcc make libffi-devel wget \
                   openblas-devel openmpi-devel fftw-devel \
                   blacs-openmpi-devel scalapack-openmpi-devel blas-devel && \
    mkdir -p pyth libxc && \
    wget --content-disposition http://www.tddft.org/programs/libxc/down.php?file=4.3.4/libxc-4.3.4.tar.gz && \
    tar xzf libxc-4.3.4.tar.gz && \
    cd /libxc-4.3.4/

ENV MYLIBXCDIR=/libxc \
    PYTHONUSERBASE=/pyth \
    CFLAGS="-O3 -fPIC"

RUN cd /libxc-4.3.4/ && \
    ./configure --prefix=/libxc/4.3.4 && \
    make && make install

ENV CPATH=$CPATH:/libxc/4.3.4/include \
    LIBRARY_PATH=$LIBRARY_PATH:/libxc/4.3.4/lib \
    PATH=/usr/lib64/openmpi/bin/:$PATH \
    LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:$LD_LIBRARY_PATH \
    LC_CTYPE=en_US.UTF-8

RUN cd / && \
    wget https://www.python.org/ftp/python/3.7.3/Python-3.7.3.tar.xz && \
    tar Jxvf Python-3.7.3.tar.xz && \
    cd /Python-3.7.3 && \
    ./configure prefix=/usr/local/python3 && \
    make && make install

RUN cd / && \
    ln -s /usr/local/python3/bin/python3.7 /usr/bin/python3 && \
    ln -s /usr/local/python3/bin/pip3 /usr/bin/pip3 && \
    yum install -y openblas-devel openmpi-devel fftw-devel \
                   blacs-openmpi-devel scalapack-openmpi-devel blas-devel && \
    pip3 install --upgrade pip && \
    python3 -m pip install ase --user && \
    git clone -b 21.1.0 https://gitlab.com/gpaw/gpaw.git && \
    cd gpaw && \
    echo "fftw=True" >> siteconfig.py && \
    echo "scalapack=True" >> siteconfig.py && \
    echo "libraries=['xc','fftw3','scalapack','mpiblacs']" >> siteconfig.py && \
    echo "library_dirs=['/usr/lib64/openmpi/lib/']" >> siteconfig.py

ENV GPAW_CONFIG=/gpaw/siteconfig.py

RUN python3 -m pip install -v gpaw --user && \
    echo 'export PATH=/pyth/bin/:$PATH' >> /etc/profile && \
    source /etc/profile && \
    cd /gpaw && \
    wget https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.20000.tar.gz && \
    tar xzf gpaw-setups-0.9.20000.tar.gz && \
    rm -f gpaw-setups-0.9.20000.tar.gz

ENV GPAW_SETUP_PATH=/gpaw/gpaw-setups-0.9.20000

CMD ["/bin/bash"]