powerPlant/gromacs-srf:2019.3

$ singularity pull shub://powerPlant/gromacs-srf:2019.3

Singularity Recipe

Bootstrap: docker
From: ubuntu:bionic

%labels
Maintainer eric.burgueno@plantandfood.co.nz
Version 2019.3

%setup
  wget -q -O ${SINGULARITY_ROOTFS}/tmp/gromacs-2019.3.tar.gz ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz

%post
  ## Download build prerequisites
  apt-get update
  apt-get -y install cmake gcc g++
  
  ## Build gromacs 
  cd /tmp
  tar -xzf gromacs-2019.3.tar.gz
  cd gromacs-2019.3
  mkdir build
  cd build
  cmake .. -DGMX_BUILD_OWN_FFTW=ON
  make -j 4
  make install
  
  ## Cleanup
  cd /tmp
  rm -rf /tmp/gromacs*
  apt-get -y remove --purge cmake gcc g++
  apt-get -y clean all
  apt-get -y autoremove --purge

  ## Reinstall libogmp
  apt-get -y install libgomp1

%runscript
  . /usr/local/gromacs/bin/GMXRC.bash
  gmx "$@"

Collection

• Name: powerPlant/gromacs-srf
• License: None

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