blob: 8187e463e97e23f0a9c8eef7624834283ec243b0 (
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
|
# Copyright 1999-2013 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI=5
PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
HOMEPAGE="http://www.abinit.org/downloads/plug-in-sources"
SRC_URI="http://forge.abinit.org/fallbacks/${P}.tar.gz"
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64 ~x86 ~amd64-linux"
IUSE="cuda doc etsf_io mpi netcdf openmp opencl test"
RDEPEND="
>=sci-libs/libxc-1.2.0-r1[fortran]
virtual/blas
virtual/fortran
virtual/lapack
dev-libs/libyaml
mpi? ( virtual/mpi )
cuda? ( dev-util/nvidia-cuda-sdk )
opencl? ( virtual/opencl )
etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 )
netcdf? ( || (
sci-libs/netcdf[fortran]
sci-libs/netcdf-fortran
)
)"
DEPEND="${RDEPEND}
virtual/pkgconfig
>=sys-devel/autoconf-2.59
doc? ( virtual/latex-base )
${PYTHON_DEPS}
dev-python/pyyaml[libyaml]
dev-util/gdbus-codegen
app-arch/tar
app-arch/gzip"
DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
FORTRAN_STANDARD=90
pkg_setup() {
# fortran-2.eclass does not handle mpi wrappers
if use mpi; then
export FC="mpif90"
export F77="mpif77"
export CC="mpicc"
else
tc-export FC F77 CC
fi
# This should be correct.
# It is gcc-centric because toolchain-funcs.eclass is gcc-centric.
# Should a bug be filed against toolchain-funcs.eclass?
# if use openmp; then
# tc-has-openmp || \
# die "Please select an openmp capable compiler like gcc[openmp]"
# fi
#
# Luckily Abinit is a fortran package.
# fortran-2.eclass has its own test for OpenMP support,
# more general than toolchain-funcs.eclass
# The test itself proceeds inside fortran-2_pkg_setup
if use openmp; then FORTRAN_NEED_OPENMP=1; fi
fortran-2_pkg_setup
python-any-r1_pkg_setup
}
src_prepare() {
epatch \
"${FILESDIR}"/"${P}"-CUDA_gethostname.patch
tar -xjf "${FILESDIR}"/"${P}"-tests.tar.bz2 -C "${S}"/tests/DFT/
eautoreconf
}
src_configure() {
local openmp=""
if use openmp; then
# based on _fortran-has-openmp() of fortran-2.eclass
local fcode=ebuild-openmp-flags.f
local _fc=$(tc-getFC)
cat <<- EOF > "${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}.*"
fi
local modules="${EPREFIX}/usr/include"
# local Imodules="-I${modules}"
local Imodules=""
local netcdff_libs="-lnetcdff"
filter-flags '-m*' '-O*' "-pipe"
local nvcflags="${CFLAGS}"
_filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*"
local myeconfargs=(
$(use_enable mpi)
--enable-optimised-convolution
--enable-pseudo
--enable-libbigdft
--enable-binaries
--disable-minima-hopping
--disable-internal-libyaml
--enable-internal-libabinit
--with-moduledir="${modules}"
--with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
$($(tc-getPKG_CONFIG) --libs-only-l blas)"
--with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
$($(tc-getPKG_CONFIG) --libs-only-L blas)"
--with-libxc="yes"
--disable-internal-libxc
$(use_enable cuda cuda-gpu)
$(use_with cuda cuda-path /opt/cuda)
$(use_with cuda nvcc-flags "${nvcflags}")
$(use_enable opencl)
$(use_with etsf_io etsf-io)
"$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
PKG_CONFIG="$(tc-getPKG_CONFIG)"
FCFLAGS="${FCFLAGS} ${openmp} ${Imodules}"
LD="$(tc-getLD)"
CPP="$(tc-getCPP)"
)
autotools-utils_src_configure
}
src_compile() {
#autotools-utils_src_compile() expanded
_check_build_dir
pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
emake -j1
sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
popd > /dev/null
#autotools-utils_src_compile
if use doc; then
VARTEXFONTS="${T}/fonts"
autotools-utils_src_compile doc
fi
}
src_test() {
if use test; then
#autotools-utils_src_test() expanded
_check_build_dir
pushd "${BUILD_DIR}" > /dev/null || die
# Run default src_test as defined in ebuild.sh
cd tests
emake -j1 check
popd > /dev/null
fi
}
src_install() {
autotools-utils_src_install
}
|
GitWeb