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
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
|
# Maintainer: Eric Berquist <eric dot berquist at gmail dot com>
# Contributor: Scott Tincman <sctincman at gmail dot com>
_pkgname=nwchem
pkgname="${_pkgname}-git"
pkgver=r28217.efdd7b6c36
pkgrel=1
pkgdesc="Ab initio computational chemistry software package (SVN trunk via Git)"
arch=('i686' 'x86_64')
url="http://www.nwchem-sw.org/index.php/Main_Page"
license=('custom:ECL')
depends=('openmpi' 'python')
makedepends=('git' 'gcc' 'gcc-fortran' 'bash' 'lapack' 'subversion')
conflicts=("${_pkgname}" "${_pkgname}-data")
provides=("${_pkgname}")
install=nwchem.install
source=("${_pkgname}::git://github.com/NWChem/svn-trunk-import.git"
"config.sh"
"nwchemrc"
"get-tools.diff")
sha256sums=('SKIP'
'200ccb7c39c55cb3fa04b17063b31138d3f434b424f712983892ddce046bb1bc'
'd63fdfc44a8f44419748e029d031c91716635ac4f062cd835014cde04677b90f'
'0f7e349c204f9775e2fcf232969d7a922d51433bf65bf4c92647e02d3bb7d70f')
pkgver() {
cd "${srcdir}/${_pkgname}"
printf "r%s.%s" \
"$(git rev-list --count HEAD)" \
"$(git rev-parse --short HEAD)"
}
prepare() {
cd "${srcdir}/${_pkgname}"
# For now, there is no Global Arrays package, so we allow checking
# out an SVN copy.
patch -p1 < "${srcdir}"/get-tools.diff
}
build() {
cd "${srcdir}/${_pkgname}"
source "${srcdir}"/config.sh
if test "$CARCH" == x86_64; then
export TARGET=LINUX64
export NWCHEM_TARGET=LINUX64
else
export TARGET=LINUX
export NWCHEM_TARGET=LINUX
fi
cd src
make nwchem_config
make
}
package() {
cd "${srcdir}/${_pkgname}"
if test "$CARCH" == x86_64; then
export TARGET=LINUX64
else
export TARGET=LINUX
fi
install -d -m 755 "${pkgdir}"/usr/bin
install -m 755 "${srcdir}/${_pkgname}"/bin/${TARGET}/nwchem "${pkgdir}"/usr/bin/
install -d -m 755 "${pkgdir}"/usr/share/nwchem/
cp -r "${srcdir}/${_pkgname}"/src/basis/libraries "${pkgdir}"/usr/share/nwchem/
cp -r "${srcdir}/${_pkgname}"/src/data "${pkgdir}"/usr/share/nwchem/
install -d -m 755 "${pkgdir}"/usr/share/nwchem/libraryps
cp -r "${srcdir}/${_pkgname}"/src/nwpw/libraryps/{development_psps,HGH_LDA,library1,library2,ofpw_default,paw_default,pspw_default,pspw_new,pspw_old,Spin_Orbit,TETER,TM} "${pkgdir}"/usr/share/nwchem/libraryps
# ugh...
chmod -R go=rX "${pkgdir}"/usr/share/nwchem/
chmod -R u=wrX "${pkgdir}"/usr/share/nwchem/
install -d -m 755 "${pkgdir}"/etc/skel/
install -m 644 $srcdir/nwchemrc "${pkgdir}"/etc/skel/.nwchemrc
install -d -m 755 "${pkgdir}"/usr/share/licenses/nwchem
install -m 0644 "${srcdir}/${_pkgname}"/LICENSE.TXT "${pkgdir}"/usr/share/licenses/nwchem/
}
check() {
cd "${srcdir}/${_pkgname}"
source "${srcdir}"/config.sh
if test "$CARCH" == x86_64; then
export TARGET=LINUX64
export NWCHEM_TARGET=LINUX64
else
export TARGET=LINUX
export NWCHEM_TARGET=LINUX
fi
cd QA
bash doqmtests_bash
}
|