add dockerfile for docker image with dagmc, openmc, pyne and fusion-material-db

dockerfiles/pyne_dag_openmc

@@ -0,0 +1,147 @@
+FROM debian:bookworm-slim
+
+ARG cores=1
+
+ENV HOME=/root
+
+# Embree variables
+ENV EMBREE_TAG='v4.3.1'
+ENV EMBREE_REPO='https://github.com/embree/embree'
+ENV EMBREE_INSTALL_DIR=$HOME/EMBREE
+
+# MOAB variables
+ENV MOAB_TAG='5.5.1'
+ENV MOAB_REPO='https://bitbucket.org/fathomteam/moab/'
+
+# Double-Down variables
+ENV DD_TAG='v1.1.0'
+ENV DD_REPO='https://github.com/pshriwise/double-down'
+ENV DD_INSTALL_DIR=$HOME/Double_down
+
+# DAGMC variables
+ENV DAGMC_BRANCH='v3.2.4'
+ENV DAGMC_REPO='https://github.com/svalinn/DAGMC'
+ENV DAGMC_INSTALL_DIR=$HOME/DAGMC
+
+# OpenMC variables
+ENV OPENMC_BRANCH="develop"
+ENV OPENMC_REPO='https://github.com/openmc-dev/openmc'
+ENV OPENMC_INSTALL_DIR=$HOME/OpenMC
+
+# PyNE variables
+ENV PYNE_VERSION="0.7.8"
+
+# Install and update dependencies from Debian package manager
+RUN apt-get update -y && \
+    apt-get upgrade -y && \
+    apt-get install -y \
+    python3-pip python-is-python3 wget git build-essential cmake \
+    mpich libmpich-dev libhdf5-serial-dev libhdf5-mpich-dev libffi-dev \
+    libpng-dev python3-venv curl libblas-dev liblapack-dev libbz2-dev \
+    libeigen3-dev libnetcdf-dev libtbb-dev libglfw3-dev liblzma-dev libssl-dev \
+    zlib1g-dev libreadline-dev libsqlite3-dev libncursesw5-dev xz-utils tk-dev \
+    libxml2-dev libxmlsec1-dev && \
+    apt-get autoremove
+
+ENV PYTHON_VERSION=3.11.9
+
+# Set-up necessary Env vars for PyEnv. PyNE likes this python version.
+ENV PYENV_ROOT=/root/.pyenv
+ENV PATH=$PYENV_ROOT/shims:$PYENV_ROOT/bin:$PATH
+
+# Install pyenv & python dependencies.
+RUN set -ex \
+    && curl https://pyenv.run | bash \
+    && pyenv install $PYTHON_VERSION \
+    && pyenv global $PYTHON_VERSION \
+    && pyenv rehash \
+    && pip install --upgrade pip \
+    && pip install packaging \
+    progress pyyaml pytest openmc-plasma-source vtk tables
+
+# Install addition packages required for DAGMC
+# PyNE currently requires these versions of cython and numpy
+RUN pip install --upgrade numpy "cython<3.0" "numpy<2.0"
+# Clone and install EMBREE
+RUN mkdir -p $HOME/EMBREE && cd $HOME/EMBREE \
+    && git clone --single-branch -b ${EMBREE_TAG} --depth 1 ${EMBREE_REPO} \
+    && mkdir build && cd build \
+    && cmake ../embree \
+    -DCMAKE_INSTALL_PREFIX=${EMBREE_INSTALL_DIR} \
+    -DEMBREE_MAX_ISA=NONE \
+    -DEMBREE_ISA_SSE42=ON \
+    -DEMBREE_ISPC_SUPPORT=OFF \
+    && make 2>/dev/null -j${cores} install \
+    && rm -rf ${EMBREE_INSTALL_DIR}/build ${EMBREE_INSTALL_DIR}/embree
+
+# Clone and install MOAB
+RUN mkdir -p $HOME/MOAB && cd $HOME/MOAB \
+    && git clone  --single-branch -b ${MOAB_TAG} --depth 1 ${MOAB_REPO} \
+    && mkdir build && cd build \
+    && cmake ../moab -DENABLE_HDF5=ON \
+    -DENABLE_NETCDF=ON \
+    -DBUILD_SHARED_LIBS=ON \
+    -DENABLE_FORTRAN=OFF \
+    -DENABLE_BLASLAPACK=ON \
+    && make 2>/dev/null -j${cores} install \
+    && cmake ../moab \
+    -DENABLE_PYMOAB=ON \
+    -DBUILD_SHARED_LIBS=ON \
+    && make 2>/dev/null -j${cores} install \
+    && cd pymoab && bash install.sh \
+    && python setup.py install \
+    && python -c "import pymoab" \
+    && ldconfig
+
+# Clone and install Double-Down
+RUN mkdir -p $HOME/Double_down && cd $HOME/Double_down \
+    && git clone --single-branch -b ${DD_TAG} --depth 1 ${DD_REPO} \
+    && mkdir build && cd build \
+    && cmake ../double-down -DCMAKE_INSTALL_PREFIX=${DD_INSTALL_DIR} \
+    -DMOAB_DIR=/usr/local \
+    -DEMBREE_DIR=${EMBREE_INSTALL_DIR} \
+    && make 2>/dev/null -j${cores} install \
+    && rm -rf ${DD_INSTALL_DIR}/build ${DD_INSTALL_DIR}/double-down
+
+# Clone and install DAGMC
+RUN mkdir -p $HOME/DAGMC && cd $HOME/DAGMC \
+    && git clone --single-branch -b ${DAGMC_BRANCH} --depth 1 ${DAGMC_REPO} \
+    && mkdir build && cd build \
+    && cmake ../DAGMC -DBUILD_TALLY=ON \
+    -DCMAKE_INSTALL_PREFIX=${DAGMC_INSTALL_DIR} \
+    -DMOAB_DIR=/usr/local \
+    -DDOUBLE_DOWN=ON \
+    -DDOUBLE_DOWN_DIR=${DD_INSTALL_DIR} \
+    -DCMAKE_PREFIX_PATH=${DD_INSTALL_DIR}/lib \
+    -DBUILD_STATIC_LIBS=OFF \
+    && make 2>/dev/null -j${cores} install \
+    && rm -rf ${DAGMC_INSTALL_DIR}/DAGMC ${DAGMC_INSTALL_DIR}/build
+ENV PATH=$PATH:${DAGMC_INSTALL_DIR}/bin
+
+# Clone and install OpenMC
+RUN mkdir -p ${OPENMC_INSTALL_DIR} && cd ${OPENMC_INSTALL_DIR} \
+    && git clone --shallow-submodules --recurse-submodules --single-branch -b ${OPENMC_BRANCH} --depth=1 ${OPENMC_REPO} \
+    && mkdir build && cd build \
+    && cmake ../openmc \
+    -DCMAKE_CXX_COMPILER=mpicxx \
+    -DOPENMC_USE_MPI=on \
+    -DHDF5_PREFER_PARALLEL=on \
+    -DOPENMC_USE_DAGMC=ON \
+    -DCMAKE_PREFIX_PATH=${DAGMC_INSTALL_DIR} \
+    && make 2>/dev/null -j${cores} install \
+    && cd ../openmc && pip install .[test,depletion-mpi] \
+    && python -c "import openmc"
+
+RUN mkdir -p $HOME/opt
+WORKDIR $HOME/opt
+RUN git clone -b ${PYNE_VERSION} https://github.com/pyne/pyne.git
+RUN cd $HOME/opt/pyne \
+    && python setup.py install --user --clean -j${cores}
+RUN ./pyne/scripts/nuc_data_make
+
+RUN git clone https://github.com/svalinn/fusion-material-db.git
+ENV PYTHONPATH=$PYTHONPATH:$HOME/opt/fusion-material-db/material-db-tools
+
+WORKDIR /
+
+