blob: 39054114b1a7f2e0c212994eb05a7e10e68de773 (
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
|
# Copyright 1999-2015 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 toolchain-funcs python-single-r1
DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW)"
HOMEPAGE="http://elk.sourceforge.net/"
SRC_URI="mirror://sourceforge/${PN}/${P}.tgz"
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="-debug lapack libxc mpi openmp perl python test"
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
RDEPEND="
lapack? (
virtual/blas
virtual/lapack )
libxc? ( >=sci-libs/libxc-1.2.0-r1[fortran] )
perl? ( dev-lang/perl )
python? ( ${PYTHON_DEPS} )
mpi? ( virtual/mpi )"
DEPEND="${RDEPEND}
virtual/pkgconfig"
DOCS=( README )
FORTRAN_STANDARD=90
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
}
src_prepare() {
rm -rf src/{BLAS,LAPACK} || die
if use libxc; then
sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile" || die
fi
if use mpi; then
sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile" || die
fi
sed \
-e "s: -o : ${LDFLAGS} -o :g" \
-i src/{,eos,spacegroup}/Makefile || die
}
src_configure() {
append-fflags -I/usr/include
cat > make.inc <<- EOF
MAKE = make
F90 = $(tc-getFC)
F90_OPTS = ${FCFLAGS}
F77 = $(tc-getF77)
F77_OPTS = ${FFLAGS}
CC = $(tc-getCC)
CXX = $(tc-getCXX)
CFLAGS = ${CFLAGS}
CXXFLAGS = ${CXXFLAGS}
LD = $(tc-getLD)
AR = $(tc-getAR)
LIB_SYS =
LIB_LPK = $($(tc-getPKG_CONFIG) --libs lapack)
LIB_FFT = fftlib.a
EOF
if use libxc; then
echo "LIB_XC = -L/usr/$(get_libdir) -lxc" >> make.inc
echo "SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90" >>make.inc
fi
}
MAKEOPTS+=" -j1"
src_compile() {
emake -C src fft
emake -C src elk
emake -C src/eos
emake -C src/spacegroup
}
src_install() {
dobin src/elk src/protex src/eos/eos src/spacegroup/spacegroup
dobin utilities/elk-bands/elk-bands
use perl && dobin utilities/xps/xps_exc.pl utilities/wien2k-elk/se.pl
use python && dobin utilities/blocks2columns/blocks2columns.py
dodoc README
for doc in docs/*; do
dodoc $doc
done
insinto /usr/share/${P}
doins -r species utilities examples tests
}
|
GitWeb