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# $Id: PKGBUILD 57440 2011-10-27 20:16:15Z lcarlier $
# Maintainer: Hector <hsearaDOTatDOTgmailDOTcom>
pkgname=gromacs-2018-complete
pkgver=2018.8
pkgrel=3
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' 'libx11')
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')
options=('!libtool')
source=(http://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz
GMXRC.bash.cmakein.patch)
sha256sums=('776923415df4bc78869d7f387c834141fdcda930b2e75be979dc59ecfa6ebecf'
'b345e0d81a4f7ce7ee1719c4ce78096a1105a12bae9c8696b09bf1187ae35c3a')
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).
prepare() {
cd ${srcdir}/gromacs-${pkgver}/scripts/
ls
patch -p0 -i ${srcdir}/GMXRC.bash.cmakein.patch
}
build() {
mkdir -p ${srcdir}/{single,double}
msg2 "Building the double precision files"
cd ${srcdir}/double
cmake ../gromacs-${pkgver}/ \
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-${pkgver}/ \
-DCMAKE_INSTALL_LIBDIR=lib \
-DBUILD_SHARED_LIBS=ON \
-DGMX_DOUBLE=ON \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON
#-DGMX_SIMD=AVX_512 \
#-DGMX_SIMD=AVX2_256 \
#-DGMX_SIMD=AVX_256 \
make
msg2 "Building the single precision files"
cd ${srcdir}/single
cmake ../gromacs-${pkgver}/ \
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-${pkgver}/ \
-DCMAKE_INSTALL_LIBDIR=lib \
-DBUILD_SHARED_LIBS=ON \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON
#-DGMX_SIMD=AVX_512 \
#-DGMX_SIMD=AVX2_256 \
#-DGMX_SIMD=AVX_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
msg2 "Making the double precision executables"
cd ${srcdir}/double
make DESTDIR=${pkgdir} install
}
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