blob: 88cf72d309f2770cd35194a0909c3fb0e08b68bc (
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
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
|
# Copyright 1999-2014 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
EAPI=5
PYTHON_COMPAT=( python2_7 )
inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
DATE="2013-10-17"
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-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz"
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
IUSE="blas mpi doc examples nwchem-tests openmp mrcc 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 )"
LONG_S="${WORKDIR}/${PN}-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
S="${WORKDIR}/${PN}"
pkg_setup() {
# fortran-2.eclass does not handle mpi wrappers
if use mpi; then
export FC="mpif90"
export F77="mpif77"
export CC="mpicc"
export CXX="mpic++"
else
tc-export FC F77 CC CXX
fi
use openmp && FORTRAN_NEED_OPENMP=1
fortran-2_pkg_setup
if use openmp; then
# based on _fortran-has-openmp() of fortran-2.eclass
local openmp=""
local fcode=ebuild-openmp-flags.f
local _fc=$(tc-getFC)
pushd "${T}"
cat <<- EOF > "${fcode}"
1 call omp_get_num_threads
2 end
EOF
for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
"${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
done
rm -f "${fcode}.*"
popd
append-flags "${openmp}"
fi
use python && python-single-r1_pkg_setup
}
src_unpack() {
unpack ${A}
mv "${LONG_S}" "${S}"
}
src_prepare() {
epatch \
"${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),$(tc-getFC)):g" \
-i src/config/makefile.h || die
fi
}
src_compile() {
export USE_SUBGROUPS=yes
if use mpi ; then
export MSG_COMMS=MPI
export USE_MPI=y
export USE_MPIF=y
export MPI_LOC="${EPREFIX}"/usr
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/$(get_libdir)
export LIBMPI="$(mpif90 -showme:link)"
else
unset USE_MPI
unset USE_MPIF
export MSG_COMMS=TCGMSG
export ARMCI_NETWORK=SOCKETS
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
use mrcc && export MRCC_THEORY="TRUE"
if use blas; then
export HAS_BLAS=yes
export BLASOPT="$(pkg-config --libs blas)"
else
unset HAS_BLAS
unset BLASOPT
fi
export LARGE_FILES="TRUE"
cd src
emake \
DIAG=PAR \
FC=$(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
export VARTEXFONTS="${T}/fonts"
emake \
DIAG=PAR \
NWCHEM_TOP="${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
}
|
GitWeb