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# Copyright 1999-2026 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
GENTOO_DEPEND_ON_PERL="no"
PYTHON_COMPAT=( python3_{13..14} )
WX_GTK_VER=3.2-gtk3
inherit cmake desktop flag-o-matic perl-module python-r1 toolchain-funcs wxwidgets xdg
DESCRIPTION="Interconverts file formats used in molecular modeling"
HOMEPAGE="https://openbabel.org/ https://github.com/openbabel/openbabel/"
if [[ "${PV}" == *9999* ]]; then
inherit git-r3
EGIT_REPO_URI="https://github.com/openbabel/${PN}.git"
else
if [[ "${PV}" == *_p* ]]; then
# Set to commit hash
OPENBABEL_COMMIT=""
SRC_URI="https://github.com/${PN}/${PN}/archive/${OPENBABEL_COMMIT}.tar.gz -> ${P}.tar.gz"
S="${WORKDIR}/${PN}-${OPENBABEL_COMMIT}"
else
MY_P="${PN}-$(ver_rs 1- -)"
SRC_URI="https://github.com/${PN}/${PN}/archive/${MY_P}.tar.gz -> ${P}.tar.gz"
S="${WORKDIR}/${PN}-${MY_P}"
fi
KEYWORDS="amd64 ~arm ~x86"
fi
LICENSE="GPL-2"
# See src/CMakeLists.txt for LIBRARY_VERSION
SLOT="0/8.0.0"
IUSE="cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets ${GENTOO_PERL_USESTRING}"
RESTRICT="!test? ( test )"
REQUIRED_USE="
python? ( ${PYTHON_REQUIRED_USE} )
test? ( inchi !minimal python? ( json png ) ${PYTHON_REQUIRED_USE} )
"
RDEPEND="
dev-cpp/eigen:=
virtual/zlib:=
inchi? ( sci-libs/inchi )
json? ( >=dev-libs/rapidjson-1.1.0 )
!minimal? (
dev-libs/libxml2:2=
png? ( x11-libs/cairo )
)
perl? (
${GENTOO_PERL_DEPSTRING}
dev-lang/perl:=
)
python? ( ${PYTHON_DEPS} )
wxwidgets? ( x11-libs/wxGTK:${WX_GTK_VER}=[X] )
"
DEPEND="${RDEPEND}"
BDEPEND="
dev-lang/perl
doc? (
app-text/doxygen
dev-texlive/texlive-latex
)
perl? ( dev-lang/swig )
python? ( dev-lang/swig )
test? ( dev-lang/python )
"
PATCHES=(
# prevent installation of examples in /usr/bin
"${FILESDIR}"/${PN}-3.1.1_p2024-fix_examples.patch
# fix headers for InChi
"${FILESDIR}"/${PN}-3.2.0-system_inchi.patch
# filter -O2
"${FILESDIR}"/${PN}-3.2.0-cflags.patch
)
pkg_pretend() {
[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
}
pkg_setup() {
[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
}
gen_python_bindings() {
mkdir -p scripts/${EPYTHON} || die
# Appends to scripts/CMakeLists.txt, substituting the correct tags, for
# each valid python implementation,
cat "${FILESDIR}"/${PN}-python-3.2.cmake | \
sed -e "s|@@EPYTHON@@|${EPYTHON}|" \
-e "s|@@PYTHON_INCLUDE_DIR@@|$(python_get_includedir)|" \
-e "s|@@PYTHON_LIBS@@|$(python_get_LIBS)|" \
-e "s|@@PYTHON_SITEDIR@@|$(python_get_sitedir)|" >> \
scripts/CMakeLists.txt || die
}
src_prepare() {
cmake_src_prepare
# Prevent bundled inchi as fallback
rm -r include/inchi || die
use python && python_foreach_impl gen_python_bindings
}
src_configure() {
if use json; then
# -DOPTIMIZE_NATIVE=ON also forces -march=native so use
# cpu_flags to set defines instead
use cpu_flags_x86_sse2 && append-cppflags -DRAPIDJSON_SSE2
use cpu_flags_x86_sse4_2 && append-cppflags -DRAPIDJSON_SSE42
use cpu_flags_arm_neon && append-cppflags -DRAPIDJSON_NEON
fi
use wxwidgets && setup-wxwidgets
use_bindings() {
(use perl || use python) && (echo 'yes' || die) || (echo 'no' || die)
}
local mycmakeargs=(
$(cmake_use_find_package png Cairo)
$(cmake_use_find_package wxwidgets wxWidgets)
-DCMAKE_SKIP_RPATH=ON
-DBUILD_DOCS=$(usex doc)
-DBUILD_EXAMPLES=$(usex examples)
-DBUILD_GUI=$(usex wxwidgets)
-DENABLE_OPENMP=$(usex openmp)
-DENABLE_TESTS=$(usex test)
-DMINIMAL_BUILD=$(usex minimal)
# All three required to comply w/ useflag and prevent bundled lib
-DOPENBABEL_USE_SYSTEM_INCHI=$(usex inchi)
-DADD_INCHI_FORMAT=$(usex inchi)
-DWITH_INCHI=$(usex inchi)
-DOPTIMIZE_NATIVE=OFF
-DPERL_BINDINGS=$(usex perl)
-DPYTHON_BINDINGS=OFF
-DRUN_SWIG=$(use_bindings)
-DWITH_COORDGEN=false
-DWITH_JSON=$(usex json)
# MEAPARSER
-DCMAKE_DISABLE_FIND_PACKAGE_Boost=ON
-DWITH_MAEPARSER=false
)
if use perl; then
perl_set_version
mycmakeargs+=(
-DPERL_INSTDIR="${VENDOR_ARCH}"
)
fi
if use python; then
mycmakeargs+=(
-DPYTHON_GENTOO_BINDINGS=ON
)
fi
if use test; then
# used for unittest
python_setup
mycmakeargs+=(
-DPython_EXECUTABLE="${PYTHON}"
)
fi
cmake_src_configure
}
src_compile() {
# Avoid perl-module_src_compile (bug #963096)
cmake_src_compile
}
src_test() {
local CMAKE_SKIP_TESTS=()
! use json && CMAKE_SKIP_TESTS+=(
test_ketformat*
)
! use wxwidgets && CMAKE_SKIP_TESTS+=(
test_tautomer_{22,27}
)
# Weird deadlock causes system_load to keep rising
cmake_src_test -j1
}
openbabel-optimize() {
python_optimize "${D}/$(python_get_sitedir)"/openbabel || die
}
src_install() {
cmake_src_install
docinto html
for x in doc/*.html; do
[[ ${x} != doc/api*.html ]] && dodoc ${x}
done
if use doc; then
cmake_src_install docs
docinto html/API
dodoc -r doc/API/html/.
fi
if use examples; then
# no compression since we want ready-to-run scripts
docompress -x /usr/share/doc/${PF}/examples
# ${PV} doesn't correspond to the internal BABEL_VERSION for
# live or patch release builds so we grep it
local babel_ver=$(
grep '^#define BABEL_VERSION' < \
"${BUILD_DIR}"/include/openbabel/babelconfig.h | \
cut -d \" -f 2 || die
)
docinto examples/povray
dodoc doc/dioxin.* doc/README*.pov*
# Needed by the povray example
dosym ../../../../${PN}/${babel_ver}/babel_povray3.inc \
/usr/share/doc/${PF}/examples/povray/babel31.inc
fi
if use perl; then
docinto /
newdoc scripts/perl/Changes Changes.perl
newdoc scripts/perl/README README.perl
if use examples; then
docinto examples/perl
dodoc -r scripts/perl/examples/.
fi
fi
if use python; then
python_foreach_impl openbabel-optimize
docinto /
newdoc scripts/python/README.rst README.python.rst
docinto html
dodoc scripts/python/*.html
if use examples; then
docinto examples/python
dodoc -r scripts/python/examples/.
fi
fi
if use wxwidgets; then
make_desktop_entry --eapi9 obgui -n "Open Babel" -i ${PN}
newicon "${S}"/src/GUI/babel.xpm ${PN}.xpm
fi
}
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