You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
81 lines
1.8 KiB
81 lines
1.8 KiB
# Copyright 1999-2024 Gentoo Authors
|
|
# Distributed under the terms of the GNU General Public License v2
|
|
|
|
EAPI=7
|
|
PYTHON_COMPAT=( python3_{9..10} )
|
|
|
|
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
|
|
}
|