blob: 2f20af9fb69db22cc526b1cd13b01eba87556206 (
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
|
# Copyright 1999-2018 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=5
PYTHON_COMPAT=( python2_7 )
DISTUTILS_SINGLE_IMPL=true
inherit cmake-utils distutils-r1 flag-o-matic multilib toolchain-funcs
GITHUB_REV="74fcb8676de69ed04ddab8976a8b05a6caaf4d65"
DESCRIPTION="Evaluation of electrostatic properties of nanoscale biomolecular systems"
HOMEPAGE="http://www.poissonboltzmann.org/apbs/"
#SRC_URI="mirror://sourceforge/${PN}/${P}-source.tar.gz"
SRC_URI="https://github.com/Electrostatics/apbs-pdb2pqr/archive/${GITHUB_REV}.zip -> ${P}.zip"
SLOT="0"
LICENSE="BSD"
KEYWORDS="amd64 ppc x86 ~amd64-linux ~x86-linux"
IUSE="debug doc examples fast +fetk iapbs mpi openmp python tools"
REQUIRED_USE="
iapbs? ( fetk )
mpi? ( !python )
python? ( tools fetk iapbs ${PYTHON_REQUIRED_USE} )"
RDEPEND="
dev-cpp/eigen:3
dev-libs/maloc[mpi=]
virtual/blas
sys-libs/readline
fetk? (
sci-libs/fetk
sci-libs/amd
sci-libs/umfpack
sci-libs/superlu
)
mpi? ( virtual/mpi )
python? ( ${PYTHON_DEPS} )
"
DEPEND="${DEPEND}
virtual/pkgconfig
doc? ( app-doc/doxygen )
"
S="${WORKDIR}"/${PN}-pdb2pqr-${GITHUB_REV}/${PN}
PATCHES=(
"${FILESDIR}"/${P}-multilib.patch
"${FILESDIR}"/${P}-manip.patch
"${FILESDIR}"/${P}-python.patch
)
src_prepare() {
cmake-utils_src_prepare
append-cppflags $($(tc-getPKG_CONFIG) --cflags eigen3)
sed \
-e "s:-lblas:$($(tc-getPKG_CONFIG) --libs blas):g" \
-e "/TOOLS_PATH/d" \
-i CMakeLists.txt || die
use doc && MAKEOPTS+=" -j1"
if use python; then
unset PATCHES || die
cd tools/python || die
distutils-r1_src_prepare
fi
}
src_configure() {
local mycmakeargs=(
-DCMAKE_SKIP_RPATH=ON
-DTOOLS_PATH="${ED}"/usr
-DSYS_LIBPATHS="${EPREFIX}"/usr/$(get_libdir)
-DLIBRARY_INSTALL_PATH=$(get_libdir)
-DFETK_PATH="${EPREFIX}"/usr/
-DBUILD_SHARED_LIBS=ON
-DENABLE_QUIT=OFF
$(cmake-utils_use_build doc DOC)
$(cmake-utils_use_build tools TOOLS)
-DENABLE_BEM=OFF
# ENABLE_BEM: Boundary element method using TABIPB
$(cmake-utils_use_enable debug DEBUG)
$(cmake-utils_use_enable debug VERBOSE_DEBUG)
$(cmake-utils_use_enable fast FAST)
$(cmake-utils_use_enable fetk FETK)
$(cmake-utils_use_enable mpi MPI)
$(cmake-utils_use_enable python PYTHON)
# ENABLE_TINKER: Enable TINKER support
$(cmake-utils_use_enable iapbs iAPBS)
# MAX_MEMORY: Set the maximum memory (in MB) to be used for a job
)
cmake-utils_src_configure
if use python; then
cd tools/python || die
distutils-r1_src_configure
fi
}
src_compile(){
cmake-utils_src_compile
if use python; then
append-ldflags -L"${S}"/lib
cd tools/python || die
distutils-r1_src_compile
fi
}
src_test() {
python_export_best
cd tests || die
LD_LIBRARY_PATH="${S}"/lib "${PYTHON}" apbs_tester.py -l log || die
grep -q 'FAILED' log && die "Tests failed"
}
src_install() {
dodir /usr/bin
cmake-utils_src_install
local i
for i in "${ED}"/usr/bin/*; do
if [[ ! "${i}" =~ .*apbs$ ]]; then
mv "${i}" "${i}-apbs" || die
fi
done
if use python; then
cd tools/python || die
distutils-r1_src_install
rm -rf "${ED}"/usr/share/apbs/tools/python || die
fi
}
|
GitWeb