blob: e8d19513aed777f1205694a940c9528833a7bc90 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
|
# Mantainer: Hector <hsearaDOTatDOTgmailDOTcom>
pkgname=gromacs-4.6-complete
pkgver=4.6.7
pkgrel=7
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=('fftw' 'libxml2' 'libsm')
optdepends=('perl: needed for demux.pl and xplor2gmx.pl')
makedepends=('doxygen')
options=('!libtool')
source=(ftp://ftp.gromacs.org/pub/gromacs/gromacs-${pkgver}.tar.gz
GMXRC.bash.cmakein.patch)
sha1sums=('923ed238963027201c329ff34dbef414fe68f4e9'
'014b2cbfa13db9b495c88f653805c330747117dc')
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}/ \
-DBUILD_SHARED_LIBS=ON \
-DGMX_DEFAULT_SUFFIX=ON \
-DGMX_GPU=OFF \
-DGMX_DOUBLE=ON \
-DGMX_OPENMP=ON
make
msg2 "Building the single precision files"
cd ${srcdir}/single
cmake ../gromacs-${pkgver}/ \
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs-${pkgver} \
-DBUILD_SHARED_LIBS=ON \
-DGMX_DEFAULT_SUFFIX=ON \
-DGMX_GPU=OFF \
-DGMX_OPENMP=ON
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
msg2 "Installing Sources"
cp -r ${srcdir}/gromacs-${pkgver}/src ${pkgdir}/usr/local/gromacs/gromacs-${pkgver}/
cd ${pkgdir}/usr/local/gromacs/gromacs-${pkgver}/src
find . -type f -exec chmod 0644 {} \;
find . -type d -exec chmod 0755 {} \;
}
|