Singularity recipe for the Molprobity

Singularity.def

Bootstrap: docker
From: ubuntu:22.04
Stage: spython-base

%labels

    MAINTAINER Arthur Zalevsky <aozalevsky@gmail.com>

%post

    DEBIAN_FRONTEND=noninteractive

    # Install common dependencies
    apt-get update -y && apt-get install -y wget curl git subversion build-essential python-is-python3

    # Build molprobity from source code
    mkdir /opt/molprobity && cd /opt/molprobity && curl -O https://raw.githubusercontent.com/rlabduke/MolProbity/master/install_via_bootstrap.sh && bash ./install_via_bootstrap.sh 4

%environment

    export PATH=${PATH}:/opt/molprobity/build/bin

%runscript

    exec /bin/bash "$@"