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# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
# Maintainer: Hector <hsearaDOTatDOTgmailDOTcom>

pkgname=gromacs
pkgver=2020.4
pkgrel=1
pkgdesc='A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.'
url='http://www.gromacs.org/'
license=("LGPL")
arch=('x86_64')
depends=('lapack' 'zlib' 'hwloc')
optdepends=('cuda: Nvidia GPU support'
            'vmd: Accesibility to other trajectory formats (ONLY WHEN COMPILING)'
            'perl: needed for demux.pl and xplor2gmx.pl'
	    'opencl-mesa: OpenCL support for AMD GPU'
	    'opencl-nvidia: OpenCL support for Nvidia GPU')
makedepends=('cmake' 'libxml2' 'hwloc' 'gcc9')
options=('!libtool')
source=(http://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz)
sha256sums=('5519690321b5500c7951aaf53ff624042c3edd1a5f5d6dd1f2d802a3ecdbf4e6')

export VMDDIR=/usr/lib/vmd/ #If vmd is available at compilation time
                            #Gromacs will have the ability to read any
                            #trajectory file format that can be read by
                            #VMD installation (e.g. AMBER's DCD format).

#For cuda8 support gcc8 is required, if you do not need cuda support comment the next two lines
export CC=gcc-9
export CXX=g++-9 

build() {
  mkdir -p ${srcdir}/{single,double}

 
  msg2 "Building the double precision files"
  cd ${srcdir}/double	
  cmake ../gromacs-${pkgver}/ \
        -DCMAKE_INSTALL_PREFIX=/usr \
        -DCMAKE_INSTALL_LIBDIR=lib \
        -DGMX_DOUBLE=ON \
        -DGMX_BUILD_OWN_FFTW=ON \
        -DREGRESSIONTEST_DOWNLOAD=ON
        #-DGMX_SIMD=AVX2_256 \
  make

  msg2 "Building the single precision files"
  cd ${srcdir}/single
  cmake ../gromacs-${pkgver}/ \
        -DCMAKE_INSTALL_PREFIX=/usr/ \
        -DCMAKE_INSTALL_LIBDIR=lib\
        -DGMX_BUILD_OWN_FFTW=ON \
        -DREGRESSIONTEST_DOWNLOAD=ON
        #-DGMX_SIMD=AVX2_256 \
  make
}

check () {
  msg2 "Testing double precision compilation"
  cd ${srcdir}/double
  make check
  msg2 "Testing single precision compilation"
  cd ${srcdir}/single
  make check
}

package() {

  msg2 "Making the single precision executables"
  cd ${srcdir}/single
  make  DESTDIR=${pkgdir} install

  # Cleaning up, kept the csh completion at default location
  msg2 "Making the double precision executables"
  cd ${srcdir}/double
  make DESTDIR=${pkgdir} install

  # installing completions in correct location and environment setup script
  msg2 "Installing completion and environment setup script"
  mkdir -p ${pkgdir}/etc/profile.d/
  mkdir -p ${pkgdir}/usr/share/bash-completion/completions
  install -D -m755 ${srcdir}/gromacs-${pkgver}/src/programs/completion/gmx-completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs"
  mv ${pkgdir}/usr/bin/GMXRC.* ${pkgdir}/etc/profile.d/
  sed "s:/usr/bin:/etc/profile.d:" ${pkgdir}/usr/bin/GMXRC > ${pkgdir}/etc/profile.d/GMXRC
  chmod 755 ${pkgdir}/etc/profile.d/GMXRC
  rm -f ${pkgdir}/usr/bin/completion.*
  rm -f ${pkgdir}/usr/bin/GMXRC
}