Dockerfile for building incl. CUDA support

[JBludau]

FROM nvidia/cuda:11.8.0-devel-ubuntu22.04

LABEL description="jb/pykokkos_dev_nvidia"

RUN apt-get update && \
DEBIAN_FRONTEND=noninteractive apt-get install -yq  \
    python3 \
    python3-pip \
    pybind11-dev \
    python3-pybind11 \
    cmake \
    git \
    curl \
    ninja-build \
    patchelf \
    vim \
    zsh \
    fonts-powerline \
    && \
  apt-get clean && \
  rm -rf /var/lib/apt/lists/*

RUN git clone https://github.com/kokkos/kokkos.git && \
    cd kokkos && \
    git checkout tags/3.7.01 -b 3.7.01 && \
    mkdir -p /lib/kokkos/3.7.01 && \
    mkdir build && \
    cd build && \
    cmake .. -DCMAKE_EXPORT_COMPILE_COMMANDS=ON -DKokkos_ENABLE_OPENMP=ON -DKokkos_ENABLE_CUDA=ON -DKokkos_ENABLE_CUDA_LAMBDA=ON -DKokkos_ARCH_AMPERE80=ON -DCMAKE_CXX_STANDARD=14 -DCMAKE_POSITION_INDEPENDENT_CODE=ON -DBUILD_SHARED_LIBS=ON -DKokkos_ENABLE_DEPRECATED_CODE_3=ON -DCMAKE_INSTALL_PREFIX=/lib/kokkos/3.7.01 && \
    make  && \
    make install

RUN git clone https://github.com/arborx/ArborX.git &&\
    cd ArborX &&\
    git switch -t origin/arborx-1.3 &&\
    mkdir -p /lib/arborx/1.3 &&\
    mkdir build &&\
    cd build &&\
    cmake .. -DCMAKE_INSTALL_PREFIX="/lib/arborx/1.3" -DKokkos_ROOT="/lib/kokkos/3.7.01"  -DCMAKE_CXX_EXTENSIONS=OFF &&\
    make &&\
    make install


RUN git clone https://github.com/arborx/pyArborX.git && \
  cd pyArborX &&\
  mkdir build &&\
  cd build &&\
  cmake .. -DCMAKE_PREFIX_PATH=/lib/arborx/1.3 -DCMAKE_CXX_STANDARD=14 -DCMAKE_CXX_EXTENSIONS=Off -DCMAKE_INTERPROCEDURAL_OPTIMIZATION=Off&&\
  make &&\
  cd /pyArborX &&\
  pip install --user -e .

RUN pip3 install scikit-build numpy pytest cupy && \
  git clone https://github.com/kokkos/pykokkos-base.git && \
  cd pykokkos-base && \
  python3 setup.py install -- -DENABLE_LAYOUTS=ON -DENABLE_MEMORY_TRAITS=OFF -DENABLE_VIEW_RANKS=4 -DENABLE_THREADS=OFF -DENABLE_CUDA=ON -DENABLE_OPENMP=ON -DENABLE_INTERNAL_KOKKOS=OFF -DCMAKE_PREFIX_PATH=/lib/kokkos/3.7.01

RUN git clone https://github.com/kokkos/pykokkos.git && \
  cd pykokkos && \
  git checkout develop && \
  pip3 install --user -e .

[JBludau]

This should create a docker container and install pyarborx. I will add some explanations in the next days

[JBludau]

I will try to talk to nader about the state of the open prs on pykokkos this week and add one for the BVH