Dockerfile.ubuntu

# Ubuntu-based Docker build
###########################

## Notes ##

# Attempting to do a static build of APBS has previously failed in this Docker image.
# Errors were seen while linking `apbs` having to do with position-independent code.
# This is possibly due to the flags used to build the static Python library.  
# Therefore this file defaults to using a shared build (i.e. `APBS_STATIC_BUILD=OFF`).

###########################
# Install base OS
###########################

FROM ubuntu:22.04 AS apbs_base_ubuntu

RUN apt-get update && \
    DEBIAN_FRONTEND=noninteractive apt-get install -y \
        software-properties-common \
        build-essential \
        dpkg-dev \
        unzip \
        cmake \
        git \
        libarpack2-dev \
        libf2c2-dev \
        libeigen3-dev \
        libboost-dev \
        python3-all \
        python3-all-dev \
        python3-pip \
        libopenblas-serial-dev \
        liblapack-dev \
        libsuitesparse-dev \
        libsuperlu-dev

###########################
# Install METIS
###########################

FROM apbs_base_ubuntu

RUN git clone https://github.com/Electrostatics/metis-fork.git metis-5.1.0 && \
    cd metis-5.1.0 && \
    make config prefix=/usr/local && \
    make install

###########################
# Install APBS
###########################

FROM apbs_base_ubuntu

ADD . /tmp_source

ARG APBS_STATIC_BUILD=OFF
ARG BLA_VENDOR="OpenBLAS"
ARG BUILD_DOC=ON
ARG BUILD_TOOLS=ON
ARG INSTALL_DIR=/usr/local
ARG RELEASE_TYPE=Debug
ARG ENABLE_PYGBE=ON
ARG ENABLE_BEM=ON
ARG ENABLE_GEOFLOW=ON
#ARG FETK_VERSION="1.9.1"
ARG FETK_VERSION=57195e55351e04ce6ee0ef56a143c996a9aee7e2
ARG ENABLE_iAPBS=ON
ARG ENABLE_OPENMP=OFF
ARG ENABLE_PBAM=OFF
ARG ENABLE_PBSAM=OFF
ARG ENABLE_PYTHON=OFF
ARG ENABLE_TESTS=ON
ARG GET_NanoShaper=ON
ARG PYTHON_VERSION="3.10"
ARG MAKEJOBS="-j"

RUN cd /tmp_source && \
    mkdir build && cd build && \
    cmake \
      -DCMAKE_INSTALL_INCLUDEDIR="include" \
      -DBUILD_DOC=${BUILD_DOC} \
      -DAPBS_STATIC_BUILD=${APBS_STATIC_BUILD}  \
      -DBUILD_TOOLS=O${BUILD_TOOLS} \
      -DCMAKE_BUILD_TYPE=$RELEASE_TYPE \
      -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR \
      -DENABLE_PYGBE=${ENABLE_PYGBE} \
      -DENABLE_BEM=${ENABLE_BEM} \
      -DENABLE_iAPBS=${ENABLE_iAPBS} \
      -DENABLE_GEOFLOW=${ENABLE_GEOFLOW} \
      -DENABLE_OPENMP=${ENABLE_OPENMP} \
      -DENABLE_PBAM=${ENABLE_PBAM} \
      -DENABLE_PBSAM=${ENABLE_PBSAM} \
      -DENABLE_PYTHON=${ENABLE_PYTHON} \
      -DENABLE_TESTS=${ENABLE_TESTS} \
      -DFETK_VERSION=${FETK_VERSION} \
      -DGET_NanoShaper=${GET_NanoShaper} \
      -DPYTHON_VERSION="${PYTHON_VERSION}" \
      .. && \
    make ${MAKEJOBS} install