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# Copyright 1999-2020 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=5
PYTHON_COMPAT=( python2_7 )
WX_GTK_VER="3.0"
inherit eutils multiprocessing python-single-r1 scons-utils toolchain-funcs wxwidgets virtualx
DESCRIPTION="Molecular dynamics by NMR data analysis"
HOMEPAGE="https://www.nmr-relax.com/"
SRC_URI="http://download.gna.org/relax/${P}.src.tar.bz2"
SLOT="0"
LICENSE="GPL-2"
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
IUSE="test"
RESTRICT="!test? ( test )"
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
RDEPEND="
${PYTHON_DEPS}
dev-python/Numdifftools[${PYTHON_USEDEP}]
dev-python/matplotlib[${PYTHON_USEDEP}]
|| (
dev-python/numpy-python2[${PYTHON_USEDEP}]
dev-python/numpy[${PYTHON_USEDEP}]
)
dev-python/wxpython:${WX_GTK_VER}[${PYTHON_USEDEP}]
sci-chemistry/molmol
sci-chemistry/pymol[${PYTHON_USEDEP}]
sci-chemistry/vmd
>=sci-libs/bmrblib-1.0.3[${PYTHON_USEDEP}]
>=sci-libs/minfx-1.0.11[${PYTHON_USEDEP}]
sci-libs/scipy[${PYTHON_USEDEP}]
sci-visualization/grace
sci-visualization/opendx
x11-libs/wxGTK:${WX_GTK_VER}[X]"
DEPEND="${RDEPEND}
media-gfx/pngcrush
test? ( ${RDEPEND} )
"
pkg_setup() {
python-single-r1_pkg_setup
}
src_prepare() {
rm -rf minfx bmrblib extern/numdifftools || die
tc-export CC
need-wxwidgets unicode
}
src_compile() {
escons
}
src_test() {
VIRTUALX_COMMAND="${EPYTHON} ./${PN}.py -x --traceback"
virtualmake
}
src_install() {
dodoc README docs/{CHANGES,COMMITTERS,JOBS,relax.pdf}
python_moduleinto ${PN}
python_domodule *
rm ${PN} README || die
make_wrapper ${PN}-nmr "${EPYTHON} $(python_get_sitedir)/${PN}/${PN}.py $@"
}
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