# one can use
# $ docker run -v /path/to/inputs_dir:/rundir grahamican/qmcpack /rundir/input_file.xml

FROM centos:latest

# get the build prerequisites for qmcpack
RUN yum update -y  \
  && yum install -y \
  gcc \
  gcc-c++ \
  svn \
  make \
  cmake \
  lapack-devel \
  libxml2-devel \
  boost-devel \
  fftw-devel \
  openmpi-devel

# install hdf5
RUN curl -L https://support.hdfgroup.org/ftp/HDF5/current/bin/linux-centos7-x86_64-gcc485/hdf5-1.8.17-linux-centos7-x86_64-gcc485-shared.tar.gz -o hdf5.tar.gz \
  && tar xzf hdf5.tar.gz \
  && cd hdf5-* \
  && cp lib/*hdf5* /usr/local/lib \
  && cp include/* /usr/local/include \
  && cd /root \
  && rm -rf hdf5*

# set up mpi environment for building
ENV PATH=/usr/lib64/openmpi/bin:$PATH \
  LD_LIBRARY_PATH=/usr/lib64/openmpilib:$LD_LIBRARY_PATH \
  PYTHONPATH=/usr/lib64/python2.7/site-packages/openmpi:$PYTHONPATH \
  MPI_BIN=/usr/lib64/openmpi/bin \
  MPI_SYSCONFIG=/etc/openmpi-x86_64 \
  MPI_INCLUDE=/usr/include/openmpi-x86_64 \
  MPI_LIB=/usr/lib64/openmpi/lib \
  MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi \
  MPI_COMPILER=openmpi-x86_64 \
  MPI_SUFFIX=_openmpi \
  MPI_HOME=/usr/lib64/openmpi \
  CXX=mpiCC

# setup user and add confugs
ARG user=qmcpack
RUN useradd $user -s /usr/bin/zsh
USER $user

# to be able to su inside the container when necessary
# remember to change using 'passwd'
RUN echo "root:Changeme" | chpasswd

WORKDIR /home/$user

# build qmcpack
RUN svn checkout https://svn.qmcpack.org/svn/trunk \
  && cd trunk/build \
  && cmake .. \
  && make -j4 \
# optional testing if there have been problems
#  && ctest -V -R short \
#  && ctest -L unit \
# let's try to make the image a little smaller,
# but leave useful things for interactive usage of the image as well
  && mv bin /home/qmcpack \
  && cd /home/qmcpack \
  && rm -rf trunk/build \
  && rm -rf trunk/labs \
  && rm -rf trunk/old_docs

# setup container execution
WORKDIR /rundir
ENTRYPOINT ["/home/qmcpack/bin/qmcpack"]
# set some default arugments
CMD ["--help"]