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authorHector Mtz-Seara2018-01-12 19:51:46 +0100
committerHector Mtz-Seara2018-01-12 19:51:46 +0100
commitd8c0ce796564876cb7e500f6a61a429f476bcacc (patch)
treeb5309db439aae9a18c2c66d16c811c465854208d
parent30172412e5742f41477045b79034958e709cb6a7 (diff)
downloadaur-d8c0ce796564876cb7e500f6a61a429f476bcacc.tar.gz
Updated to gromacs 2018
-rw-r--r--.SRCINFO12
-rw-r--r--PKGBUILD47
2 files changed, 27 insertions, 32 deletions
diff --git a/.SRCINFO b/.SRCINFO
index e6545262281..6c6d75b462b 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,7 +1,7 @@
pkgbase = gromacs
pkgdesc = A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
- pkgver = 2016.4
- pkgrel = 2
+ pkgver = 2018
+ pkgrel = 1
url = http://www.gromacs.org/
arch = i686
arch = x86_64
@@ -12,15 +12,15 @@ pkgbase = gromacs
makedepends = gcc6
depends = lapack
depends = zlib
- depends = libx11
+ depends = hwloc
optdepends = cuda: Nvidia GPU support
- optdepends = openmotif: needed for gmx view
+ optdepends = vmd: Accesibility to other trajectory formats (ONLY WHEN COMPILING)
optdepends = perl: needed for demux.pl and xplor2gmx.pl
optdepends = opencl-mesa: OpenCL support for AMD GPU
optdepends = opencl-nvidia: OpenCL support for Nvidia GPU
options = !libtool
- source = ftp://ftp.gromacs.org/pub/gromacs/gromacs-2016.4.tar.gz
- sha1sums = b142c9c77e793fa8def24aeacebaf8b8f1dd55fc
+ source = http://ftp.gromacs.org/pub/gromacs/gromacs-2018.tar.gz
+ sha1sums = f57fc47835ed99d91831c6be5ae3db1d8a344b3d
pkgname = gromacs
diff --git a/PKGBUILD b/PKGBUILD
index 28410cc799e..20abd68916a 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -2,22 +2,22 @@
# Maintainer: Hector <hsearaDOTatDOTgmailDOTcom>
pkgname=gromacs
-pkgver=2016.4
-pkgrel=2
+pkgver=2018
+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=('i686' 'x86_64')
-depends=('lapack' 'zlib' 'libx11')
+depends=('lapack' 'zlib' 'hwloc')
optdepends=('cuda: Nvidia GPU support'
- 'openmotif: needed for gmx view'
+ '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' 'gcc6')
options=('!libtool')
-source=(ftp://ftp.gromacs.org/pub/gromacs/${pkgname}-${pkgver}.tar.gz)
-sha1sums=('b142c9c77e793fa8def24aeacebaf8b8f1dd55fc')
+source=(http://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz)
+sha1sums=('f57fc47835ed99d91831c6be5ae3db1d8a344b3d')
#With gcc6 currently there are less errors in the tests
# also the compilation is possible in cuda capable machines
@@ -26,42 +26,37 @@ export CXX=g++-6
export CFLAGS="-march=native -O2 -pipe -fstack-protector-strong"
export CXXFLAGS="${CFLAGS}"
+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).
build() {
mkdir -p ${srcdir}/{single,double}
- ###### CMAKE OPTIONS DISABLE BY DEFAULT ###########
- # If you are using an AVX2 capable CPU, you will #
- # not have AVX2 binaries unless you set -march to #
- # 'native', your respective architecture flag: #
- # https://gcc.gnu.org/onlinedocs/gcc-5.3.0/gcc/x86-Options.html#x86-Options #
- # or just include '-mavx2' to the default compiler#
- # flags in the /etc/makepkg.conf: #
- # https://wiki.archlinux.org/index.php/Makepkg#Architecture.2C_compile_flagsAdd #
- ###################################################
msg2 "Building the double precision files"
cd ${srcdir}/double
- cmake ../${pkgname}-${pkgver}/ \
+ cmake ../gromacs-${pkgver}/ \
-DCMAKE_INSTALL_PREFIX=/usr \
- -DBUILD_SHARED_LIBS=ON \
- -DGMX_X11=ON \
-DCMAKE_INSTALL_LIBDIR=lib \
-DGMX_DOUBLE=ON \
-DGMX_BUILD_OWN_FFTW=ON \
- -DREGRESSIONTEST_DOWNLOAD=ON \
- -DGMX_LIBS_SUFFIX=_d
+ -DREGRESSIONTEST_DOWNLOAD=ON
+# -DGMX_LIBS_SUFFIX=_d
+# -DBUILD_SHARED_LIBS=ON \
+# -DGMX_X11=ON \
make
msg2 "Building the single precision files"
cd ${srcdir}/single
- cmake ../${pkgname}-${pkgver}/ \
+ cmake ../gromacs-${pkgver}/ \
-DCMAKE_INSTALL_PREFIX=/usr/ \
- -DBUILD_SHARED_LIBS=ON \
- -DGMX_X11=ON \
+ -DCMAKE_INSTALL_LIBDIR=lib\
-DGMX_BUILD_OWN_FFTW=ON \
- -DREGRESSIONTEST_DOWNLOAD=ON \
- -DCMAKE_INSTALL_LIBDIR=lib
+ -DREGRESSIONTEST_DOWNLOAD=ON
+# -DBUILD_SHARED_LIBS=ON \
+# -DGMX_X11=ON \
make
}
@@ -89,7 +84,7 @@ package() {
msg2 "Installing completion and environment setup script"
mkdir -p ${pkgdir}/etc/profile.d/
mkdir -p ${pkgdir}/usr/share/bash-completion/completions
- install -D -m755 ${srcdir}/${pkgname}-${pkgver}/src/programs/completion/gmx-completion.bash "${pkgdir}/usr/share/bash-completion/completions/gromacs"
+ 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