blob: e7b75f2156619adf456036a68ce1094071833fd1 (
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
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
|
# Copyright 1999-2014 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI=5
PYTHON_COMPAT=( python{2_6,2_7} )
inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs
DATE="2013-05-28"
DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}.revision${PR#r}-src.${DATE}.tar.gz"
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
IUSE="mpi doc examples nwchem-tests python"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
RDEPEND="
sys-fs/sysfsutils
python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
app-shells/tcsh
mpi? ( virtual/mpi[fortran] )
doc? (
dev-texlive/texlive-latex
dev-tex/latex2html )"
S="${WORKDIR}/${P}-src.${DATE}"
pkg_setup() {
fortran-2_pkg_setup
use python && python-single-r1_pkg_setup
}
src_prepare() {
epatch \
"${FILESDIR}"/nwchem-6.1.1-makefile.patch \
"${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch \
"${FILESDIR}"/nwchem-6.1.1-adjust-dir-length.patch
use python && epatch "${FILESDIR}"/nwchem-6.1.1-python_makefile.patch
use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
sed \
-e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
-i src/basis/MakeFile src/basis/GNUmakefile || die
sed \
-e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
-i src/nwpw/libraryps/GNUmakefile || die
sed \
-e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
-i src/GNUmakefile src/MakeFile || die
if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then
sed \
-e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \
-e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \
-i src/config/makefile.h || die
fi
}
src_compile() {
export USE_SUBGROUPS=yes
if use mpi ; then
export MSG_COMMS=MPI
export USE_MPI=yes
export MPI_LOC=/usr
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/$(get_libdir)
export LIBMPI="$(mpif90 -showme:link)"
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
elif [ "$ARCH" = "ia64" ]; then
export NWCHEM_TARGET=LINUX64
elif [ "$ARCH" = "x86" ]; then
export NWCHEM_TARGET=LINUX
elif [ "$ARCH" = "ppc" ]; then
export NWCHEM_TARGET=LINUX
else
die "Unknown architecture"
fi
if use python ; then
if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
export USE_PYTHON64=yes
fi
export PYTHONHOME=/usr
export PYTHONVERSION=$(eselect python show --python2 |awk -Fpython '{ print $2 }')
export PYTHONPATH="./:${S}/contrib/python/"
export NWCHEM_MODULES="all python"
else
export NWCHEM_MODULES="all"
fi
cd src
emake \
DIAG=PAR \
FC=$(tc-getFC) \
CC=$(tc-getCC) \
CXX=$(tc-getCXX) \
NWCHEM_TOP="${S}" \
NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
if use doc; then
cd "${S}"/doc
emake \
DIAG=PAR \
NWCHEM_TOP="${S}" \
pdf html
fi
}
src_install() {
dobin bin/${NWCHEM_TARGET}/nwchem
insinto /usr/share/NWChem/basis/
doins -r src/basis/libraries src/data
insinto /usr/share/NWChem/nwpw
doins -r src/nwpw/libraryps
insinto /etc
doins nwchemrc
use examples && \
insinto /usr/share/NWChem/ && \
doins -r examples
use nwchem-tests && \
insinto /usr/share/NWChem && \
doins -r QA/tests
use doc && \
insinto /usr/share/doc/"${P}" && \
doins -r doc/nwahtml && \
doins -r web
}
pkg_postinst() {
echo
elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
elog "or copy it in order to tell NWChem the right position of the"
elog "basis library and other necessary data."
echo
}
|