blob: f6ccde06ed4adc0a0deb474fa2dc9025f973645f (
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
|
# Copyright 1999-2023 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=7
PYTHON_COMPAT=( python3_{9..11} )
inherit bash-completion-r1 cmake python-single-r1
if [[ ${PV} == *9999 ]]; then
inherit git-r3
EGIT_REPO_URI="https://github.com/votca/votca.git"
else
if [[ ${PV} = *_rc[1-9] ]]; then
MY_PV="${PV%%_rc*}-rc.${PV##*_rc}"
else
MY_PV="${PV}"
fi
SRC_URI="https://github.com/votca/votca/archive/v${MY_PV}.tar.gz -> ${P}.tar.gz"
KEYWORDS="amd64 ~x86 ~amd64-linux"
S="${WORKDIR}/votca-${MY_PV}"
fi
DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications"
HOMEPAGE="https://www.votca.org/"
LICENSE="Apache-2.0"
SLOT="0"
IUSE="+gromacs test"
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
RESTRICT="!test? ( test )"
RDEPEND="
!sci-libs/votca-tools
!sci-chemistry/votca-csg
!sci-chemistry/votca-xtp
${PYTHON_DEPS}
app-shells/bash:*
>=dev-cpp/eigen-3.3
dev-libs/boost:=
dev-libs/expat
sci-libs/fftw:3.0=
dev-lang/perl
gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] )
sci-libs/hdf5[cxx]
sci-libs/libxc
sci-libs/libint:2
"
DEPEND="${RDEPEND}"
BDEPEND="virtual/pkgconfig"
DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
src_prepare() {
# espressopp was removed from gentoo
rm -r ./csg-tutorials/spce/ibi_espressopp || die
python_fix_shebang .
cmake_src_prepare
}
src_configure() {
local mycmakeargs=(
-DENABLE_TESTING=$(usex test)
-DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs)
-DBUILD_CSGAPPS=ON
-DINSTALL_RC_FILES=OFF
-DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON
)
cmake_src_configure
}
pkg_postinst() {
einfo
einfo "Please read and cite:"
einfo "VOTCA-XTP, J. Chem. Theo. Comp. 14, 6353 (2018)"
einfo "https://doi.org/10.1021/acs.jctc.8b00617"
einfo
einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
einfo "https://dx.doi.org/10.1021/ct900369w"
einfo
}
|
GitWeb