Dockerfile

FROM ubuntu:18.04

ARG POWERFIT_VERSION=v2.1.0

ENV LD_LIBRARY_PATH=/usr/local/lib64
ENV CLFFT_DIR=/src/clFFT
ENV CLFFT_LIB_DIRS=/usr/local/lib64
ENV CLFFT_INCL_DIRS=/src/clFFT/src/include
ENV CL_INCL_DIRS=/usr/local/include
ENV LD_LIBRARY_PATH=/usr/local/lib64:/usr/local/lib

RUN apt-get update --fix-missing && \
    apt-get install -y \
    python2.7 \
    python2.7-dev \
    git \
    wget \
    gcc \
    g++ \
    libfftw3-dev \
    libfftw3-doc \
    libfreetype6-dev \
    pkg-config \
    libopenblas-dev \
    gfortran \
    python-scipy \
    python-numpy \
    time \
    cmake \
    make \
    opencl-headers \
    ocl-icd-opencl-dev \
    libboost-all-dev \
    pocl-opencl-icd && \
    apt-get clean && \
    rm -rf /var/lib/apt/lists/*

WORKDIR /src

RUN wget https://bootstrap.pypa.io/pip/2.7/get-pip.py && \
    python2 get-pip.py && \
    python2.7 -mpip install \
    Cython==0.29.33 pyfftw==0.12.0 pybind11 setuptools \
    numpy==1.16.6 pyopencl==2020.2 backports.weakref==1.0.post1

RUN git clone https://github.com/clMathLibraries/clFFT.git && \
    cd clFFT/src && \
    cmake . && \
    make && \
    make install

RUN git clone https://github.com/haddocking/powerfit && \
    cd powerfit && \
    git checkout ${POWERFIT_VERSION} && \
    python2.7 setup.py install

RUN git clone https://github.com/geggo/gpyfft.git && \
    cd gpyfft && \
    sed -i \
    -e "s|CLFFT_DIR = r'/home/gregor/devel/clFFT'|CLFFT_DIR = '/src/clFFT'|" \
    -e "s|CL_INCL_DIRS = \['/opt/AMDAPPSDK-3.0/include'\]|CL_INCL_DIRS = ['/usr/local/include']|" \
    setup.py && \
    python2.7 setup.py install

ENTRYPOINT [ "powerfit" ]