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# Copyright 1999-2026 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
PYTHON_COMPAT=( python3_{13..14} )
inherit cmake dot-a python-single-r1
MY_PV_GENXRD=1.1
MY_PV_AVOGEN=${PV}
MY_PV_CRYSTALS=${PV}
MY_PV_FRAGMENTS=${PV}
MY_PV_MOLECULES=${PV}
DESCRIPTION="Advanced molecule editor and visualizer 2 - libraries"
HOMEPAGE="https://two.avogadro.cc/ https://www.openchemistry.org/"
SRC_URI="
https://github.com/OpenChemistry/${PN}/archive/${PV}.tar.gz
-> ${P}.tar.gz
qt6? (
https://github.com/OpenChemistry/avogenerators/archive/refs/tags/${MY_PV_AVOGEN}.tar.gz
-> ${PN}-avogenerators-${MY_PV_AVOGEN}.tar.gz
https://github.com/OpenChemistry/crystals/archive/refs/tags/${MY_PV_CRYSTALS}.tar.gz
-> ${PN}-crystals-${MY_PV_CRYSTALS}.tar.gz
https://github.com/OpenChemistry/fragments/archive/refs/tags/${MY_PV_FRAGMENTS}.tar.gz
-> ${PN}-fragments-${MY_PV_FRAGMENTS}.tar.gz
https://github.com/OpenChemistry/molecules/archive/refs/tags/${MY_PV_MOLECULES}.tar.gz
-> ${PN}-molecules-${MY_PV_MOLECULES}.tar.gz
)
jkqtplotter? (
amd64? ( https://github.com/psavery/genXrdPattern/releases/download/${MY_PV_GENXRD}-linux/linux64-genXrdPattern
-> ${PN}-linux64-genXrdPattern-${MY_PV_GENXRD} )
)
test? ( https://github.com/OpenChemistry/avogadrodata/archive/refs/tags/${PV}.tar.gz
-> ${P}-data.tar.gz )
"
LICENSE="BSD GPL-2+"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="archive doc hdf5 jkqtplotter python qt6 spglib static-libs test"
RESTRICT="!test? ( test )"
REQUIRED_USE="
jkqtplotter? ( qt6 )
python? ( ${PYTHON_REQUIRED_USE} )
test? ( qt6 )
"
# TODO: Not yet packaged:
# sci-libs/libmsym (https://github.com/mcodev31/libmsym)
RDEPEND="
dev-cpp/eigen:=
dev-cpp/nlohmann_json
dev-libs/pugixml
hdf5? ( sci-libs/hdf5:= )
python? (
${PYTHON_DEPS}
$(python_gen_cond_dep 'dev-python/pybind11[${PYTHON_USEDEP}]')
)
qt6? (
dev-qt/qtbase:6[concurrent,gui,network,opengl,widgets]
dev-qt/qtsvg:6
media-libs/glew:0=
>=sci-chemistry/openbabel-3.1.1_p20241221:=[json]
virtual/opengl
archive? ( app-arch/libarchive:= )
jkqtplotter? ( sci-libs/jkqtplotter:= )
)
spglib? ( >=sci-libs/spglib-2.6.0:= )
"
DEPEND="
${RDEPEND}
"
BDEPEND="
doc? ( app-text/doxygen )
test? ( dev-cpp/gtest )
"
PATCHES=(
"${FILESDIR}/"${PN}-1.91.0_pre20180406-bundled-genxrdpattern.patch
)
# Static binary (requires ObjCryst++ to build otherwise)
QA_FLAGS_IGNORED="usr/bin/genXrdPattern"
pkg_setup() {
use python && python-single-r1_pkg_setup
}
src_unpack() {
default
rm -rf thirdparty/{nlohmann,pugixml} || die
if use jkqtplotter && use amd64; then
cp "${DISTDIR}"/${PN}-linux64-genXrdPattern-${MY_PV_GENXRD} "${WORKDIR}/genXrdPattern" || die
fi
if use qt6; then
# hardcoded assumptions in
# avogadro/qtplugins/insertfragment/CMakeLists.txt
mv crystals-${MY_PV_CRYSTALS} crystals || die
mv molecules-${MY_PV_MOLECULES} molecules || die
# avogadro/qtplugins/quantuminput/CMakeLists.txt
mv avogenerators-${MY_PV_AVOGEN} avogenerators || die
# avogadro/qtplugins/templatetool/CMakeLists.txt
mv fragments-${MY_PV_FRAGMENTS} fragments || die
fi
if use test; then
mv avogadrodata-${PV} avogadrodata || die
fi
}
src_prepare() {
# fix default value for BABEL_LIBDIR
sed -i -e "s:/../lib/openbabel:/../$(get_libdir)/openbabel:g" \
avogadro/qtplugins/forcefield/obenergy.cpp \
avogadro/qtplugins/forcefield/obmmenergy.cpp \
avogadro/qtplugins/openbabel/obprocess.cpp || die
# avoid cmake_min warning w/ this unused file
rm thirdparty/tinycolormap/CMakeLists.txt || die
if use doc; then
doxygen -u docs/doxyfile.in 2>/dev/null || die
fi
# restore user-LDFLAGS
if use python; then
sed -e 's:CMAKE_MODULE_LINKER_FLAGS "":CMAKE_MODULE_LINKER_FLAGS "'"${LDFLAGS}"'":' \
-i "${S}"/python/CMakeLists.txt || die
fi
cmake_src_prepare
}
src_configure() {
local mycmakeargs=(
-DCMAKE_SKIP_RPATH=ON
-DUSE_EXTERNAL_NLOHMANN=ON
-DUSE_EXTERNAL_PUGIXML=ON
-DUSE_LIBARCHIVE=$(usex archive $(usex qt6))
-DBUILD_DOCUMENTATION=$(usex doc)
-DUSE_HDF5=$(usex hdf5)
# https://github.com/OpenChemistry/avogadrolibs/issues/2200
-DUSE_MMTF=OFF
-DUSE_OPENGL=$(usex qt6)
-DUSE_PLOTTER=$(usex jkqtplotter)
-DUSE_PYTHON=$(usex python)
-DUSE_QT=$(usex qt6)
-DUSE_SPGLIB=$(usex spglib)
-DENABLE_TESTING=$(usex test)
# disabled libraries
-DUSE_LIBMSYM=OFF
)
if use jkqtplotter && use amd64; then
mycmakeargs+=(
-DBUNDLED_GENXRDPATTERN="${WORKDIR}/genXrdPattern"
-DUSE_SYSTEM_GENXRDPATTERN=OFF
)
fi
if use qt6; then
mycmakeargs+=(
-DBUILD_GPL_PLUGINS=ON
-DBUILD_STATIC_PLUGINS=$(usex static-libs)
-DQT_VERSION=6
)
# use python's abilities to define the interpreter path for qtplugins,
# it can also be set with:
# - AVO_PYTHON_INTERPRETER (absolute path)
# - extensions settings
# otherwise default is python
use python && mycmakeargs+=( -DPython3_EXECUTABLE="${PYTHON}" )
# even w/o static-libs due to libgwavi.a, required for avogadro2
lto-guarantee-fat
fi
cmake_src_configure
}
src_compile() {
cmake_src_compile
use doc && cmake_build documentation
}
src_test() {
local -x LD_LIBRARY_PATH="${BUILD_DIR}/lib"
cmake_src_test
}
src_install() {
if use doc; then
local DOCS+=( "${BUILD_DIR}"/docs/xml )
local HTML_DOCS=( "${BUILD_DIR}"/docs/html/. )
docompress -x /usr/share/doc/${PF}/xml
fi
cmake_src_install
if use python; then
python_fix_shebang "${ED}"
python_optimize "${ED}"
fi
# always strip due to libgwavi.a
use qt6 && strip-lto-bytecode "${ED}"
# remove CONTRIBUTING, LICENSE and duplicate README
rm -r "${ED}/usr/share/doc/${PF}/avogadrolibs" || die
}
|
