gentoo resync : 22.12.2021

12 files changed, 828 insertions, 7 deletions

diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz
index 7940614ab228..44e11544063e 100644
--- a/sci-chemistry/Manifest.gz
+++ b/sci-chemistry/Manifest.gz
diff --git a/sci-chemistry/gnome-chemistry-utils/Manifest b/sci-chemistry/gnome-chemistry-utils/Manifest
index b3fba415d489..56f55d5e4651 100644
--- a/sci-chemistry/gnome-chemistry-utils/Manifest
+++ b/sci-chemistry/gnome-chemistry-utils/Manifest
@@ -1,4 +1,4 @@
 DIST gnome-chemistry-utils-0.14.17.tar.xz 5911248 BLAKE2B 5d3bb4afbe3d3f620912e810717f08674d56a11c384b1fb239788cfbbb625797e8c52de2b6d940ae7f3d83847533afedd6ed961b1fa0ea1cec62dda88de1a6df SHA512 01bb964e1484e028c5965f1de74798422b448823047fcadf668dc76e98b3e214939a2f031d0182c717c4376f490e5969a4604ee66d1763e6b480032d7ae97468
 DIST gnome-chemistry-utils_0.14.17-6.debian.tar.xz 68528 BLAKE2B 2e4d318a5b91ca7963829c40c5d732a0ffa7fd9f4a32a6727f4926d2d4ec57989f50bd6839da49b4fa71dc533830bd0926205e952f08d04c08320e76ab51914c SHA512 8c6fad95c5d5e0895666fb9fb880364a9e3ab89761893b812c2cf835265acb40abe6b40def0960e1b38a0eea441310a3c1af608a2bcea37d5558533c9151e309
-EBUILD gnome-chemistry-utils-0.14.17_p6.ebuild 1669 BLAKE2B 319dedd70e4c2bb4bceea014e8f300e44bf6bde9b112acb375d8d438b3584da646247b405e854bc5134a14cf328d621f77d91bf0c20c8245b41ec18df37d39b0 SHA512 86b78111a15981c72ad9627c3d61d4d2defe3771bd73d728c15d8fb36d5509a79b424b7c49ab53eafdcc27a0fcc80b48f79d067400b65969ea67ac3d4070efa5
+EBUILD gnome-chemistry-utils-0.14.17_p6-r1.ebuild 1687 BLAKE2B 60d754b891f66ed4f75c92db29aef405fb892ba774ef1444a7866dd72a09e92f35c61ff324356ff8e893874f104f0ecdd58ba7d72788f0ad86ea6dcf939bf0fa SHA512 4723b5584d922725434094e688062ff0757cb672bf1df1071177dc405d27f95c79485d126ead6ea76828f2cbd8c474fec59a08337ec75fd55b412d544ff6ec22
 MISC metadata.xml 337 BLAKE2B f6895ff4b84e03d81d69b69efe05fc3bf246153e09afa56323c853c7b9b8e775d25173d24c82e2f2e66f5db42430c433e82940d91d47a99b51679af13b0d17ae SHA512 8a22e6a36ad43faeb635a12d977eed127f30f977915bfed2379b2187d33e05f2bbbc937977e168b47af5adb3fe26f964439d5d16e7a44dcd7f12faf7b84e60b1
diff --git a/sci-chemistry/gnome-chemistry-utils/gnome-chemistry-utils-0.14.17_p6.ebuild b/sci-chemistry/gnome-chemistry-utils/gnome-chemistry-utils-0.14.17_p6-r1.ebuild
index c7f9cff11050..28d4cf3e6b85 100644
--- a/sci-chemistry/gnome-chemistry-utils/gnome-chemistry-utils-0.14.17_p6.ebuild
+++ b/sci-chemistry/gnome-chemistry-utils/gnome-chemistry-utils-0.14.17_p6-r1.ebuild
@@ -1,7 +1,7 @@
 # Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=7
+EAPI=8
 inherit autotools flag-o-matic xdg
 
 DESCRIPTION="Programs and library containing GTK widgets and C++ classes related to chemistry"
@@ -22,7 +22,7 @@ RDEPEND="
 	>=gnome-extra/libgsf-1.14.9
 	>=sci-chemistry/bodr-5
 	>=sci-chemistry/chemical-mime-data-0.1.94
-	>=sci-chemistry/openbabel-2.3.0:0
+	>=sci-chemistry/openbabel-2.3.0:0=
 	>=x11-libs/cairo-1.6.0
 	>=x11-libs/gdk-pixbuf-2.22.0
 	>=x11-libs/goffice-0.10.12
@@ -41,10 +41,12 @@ BDEPEND="
 S="${WORKDIR}/${P/_p*}"
 
 src_prepare() {
-	xdg_src_prepare
+	default
+
+	if has_version '<sci-chemistry/openbabel-3'; then
+		sed -i -e '/openbabel-v3/d' "${WORKDIR}"/debian/patches/series || die
+	fi
 
-	# We don't have openbabel3 yet
-	sed -i -e '/openbabel-v3/d' "${WORKDIR}"/debian/patches/series || die
 	# Debian patches
 	for p in $(<"${WORKDIR}"/debian/patches/series) ; do
 		eapply -p1 "${WORKDIR}/debian/patches/${p}"
diff --git a/sci-chemistry/openbabel/Manifest b/sci-chemistry/openbabel/Manifest
index 267e0dff1be3..9b3acc76b6cf 100644
--- a/sci-chemistry/openbabel/Manifest
+++ b/sci-chemistry/openbabel/Manifest
@@ -1,5 +1,10 @@
 AUX openbabel-2.4.1-gcc10.patch 2317 BLAKE2B a76a4ef8b7502f8a80ebb807d2874d77f2ef5f532fa7b71a398245b737d1d55387121f4c24fc7dda7df47ddac4ad16e9cd12076787bedf0f63872708e9516d99 SHA512 ea37e5c53360728455be3d819c29fc27aa10556451a437e05c71c6a5e2bd5e1cfb4c229ff0e67e6c8ae7554f08b7bb16ad4be9ace36991c9c9f2417574b373f2
+AUX openbabel-python.cmake 4402 BLAKE2B 36c325a26f9b23c3957db22110628a0a922ad02b6a7415fc197713d3df8f1703475bf2f2c53b546b7915466ce30b6b3c72c505ea72443dd23a17a7f9131f4f6e SHA512 a7bcdf90588930b05d11312429e735d3cc6a94053e67117bef6c1614932651abee7c4e082916482a9012622c0f29c3ba62dd7788b72aca6c88293660c7f2a3db
 DIST openbabel-2.4.1.tar.gz 11618304 BLAKE2B 8fc051e83add9be6456e281a109bd6bbec282a64ffc83309819f0decbf167b4914fbb7f1966e95e103f268754045b804317f51c79a952ace707c6af2bd320125 SHA512 427e678f0a911bd27b9a8a05e60b6e09f113be4e5dd180daaf80c28d06368e52b57501261755ab3817a8d31f2754db24471fd0ceee706d029386d6f70800e9c6
+DIST openbabel-3.1.1_p20210225.tar.gz 36674527 BLAKE2B bb82fc96f704249d211bd86c73de0cf4e7cfe5e2ba5c745aa8b4f6f19583837e2181d85101377810095f6b71fc3b91bf2f6f5636726fc8271c6905f1f8c59e7b SHA512 9ff7cb4acbfad7a9c5c8d0dd8930ac0390d0d0f2758d1a6120009071f47ffe718f92ad620d37f26f196babb14649c52b5eb7bb161c342ef36aec655e0a172de4
+DIST openbabel.jpg 12159 BLAKE2B b701df2b8c29df607dc2bd3997a282aa9a726d56c789ff2db900d33234dc691f76b6af12a4c9ccda4f09984504b863c40c39e8bf91058939996714ede2dd37c7 SHA512 998ea526c8c92f87dd203527fdd9f4e001357e951409209f41ab68e0b730fe12d97f9079c12ca289be413854ea2abcf8bb691ae5af823a6f29d6a590e1a3e2b0
 DIST openbabel.png 29060 BLAKE2B 8d217d92125cc73462437411dd4e0cc05179cb0934f5ed15a307acc6b549b8ebab250a48a05ef7657f48c6df394f37da9b659de61efb1477b79b573a5b393ad3 SHA512 bbcaaa37663b526c9038ccb9edaf05ccc3ad1a861739a737f05f363098d8402a10b36e341fcc0aca636e809c6c32db99bf987b41719a0c756bf5e31444d3eb70
 EBUILD openbabel-2.4.1-r2.ebuild 2178 BLAKE2B fd0d324a28dac54a6b67359b9250ab4331195eeb32c10de46d9d5d4e5c4bce44298eb0953eb06006823b7c6bdc5ab0b7f22b0b3334800e2f06d080a3e24fe311 SHA512 494acf7a358eb01a8bc77713da9135195013833c8bc993adad25221715238e53309719c0e42bdcd8ee076d35b26228946cfad5e08aab3259119db741c27ae5bd
-MISC metadata.xml 666 BLAKE2B 717970113d4ce316eb1d4504a9b3f2e8137edad184e6f6f8d169d9c45ae781048ecb13c6e3bfcd334480cfb67ccc8055e1f34a22f706a3a3ccd19dda3538d143 SHA512 ae12c4813154b6571eddad77e7da986f2c341b32bc3ebcf13e63cf058ffac5cabc458ce8dd3d1bf761453ef7936260a07aaec7f50fe46c2b710b92e8833d7b96
+EBUILD openbabel-3.1.1_p20210225.ebuild 7237 BLAKE2B f0825a4ce1a6f2c504d8ea7b308cd5aa65e53be15055f92383e563cb38a5fb504d9bd2bcfd4c4b00e67673b2ca1e6ba85804f9fbd5d33a62ffa0f40369046282 SHA512 dec2f95380a9250941b743bffffca3fd83507137cd21daa87211327cc42ce8e7b77474c6d17b0b67a148832b81b44e1f245277226461c362e6a9809cbc6d5c3c
+EBUILD openbabel-9999.ebuild 7197 BLAKE2B 77bfe052690916bda80ba7d38993f38fb1bff632f27d7d7d352bff6eddabe38cda89fe0f5574a37744091c80e59f1b575fea5a00da9c5a60f594a6c94ea4f9f2 SHA512 79781c3bff2a795c85dc4ca99640ee52c59130ddfd49c8452473fd2cb544991759f3c76f3cb9afa5a9671ee91508706707e9e02d8a95668f544274f315e4be03
+MISC metadata.xml 862 BLAKE2B 56a35c050142f5a8939441d6a669986ad58321154f1a46fb78dcf6b861311bbb28d6f49507fff673519396533fbbfb8bf0214aa9dbdf1041ae7497c3287a3eb3 SHA512 7d289c49a91b4ae9a3910c6feb1014fa307ccc01b1e041e1aece7c8f135ac2eb1f5aae562dfd25d17e38d88c5747786a7406d6c09d10f74e80c08691599dec80
diff --git a/sci-chemistry/openbabel/files/openbabel-python.cmake b/sci-chemistry/openbabel/files/openbabel-python.cmake
new file mode 100644
index 000000000000..425b4656a9d2
--- /dev/null
+++ b/sci-chemistry/openbabel/files/openbabel-python.cmake
@@ -0,0 +1,104 @@
+# The following is a cmake fragment taken from scripts/CMakeLists.txt and
+# edited for Gentoo python multibuild compatibility.
+
+if (PYTHON_BINDINGS)
+	# Tags should be edited to reflect the active python implementation
+	set(EPYTHON @@EPYTHON@@)
+	set(PYTHON_INCUDE_DIR @@PYTHON_INCUDE_DIR@@)
+	set(PYTHON_LIBS @@PYTHON_LIBS@@)
+	set(PYTHON_SITEDIR @@PYTHON_SITEDIR@@)
+
+	include_directories(${PYTHON_INCUDE_DIR})
+
+	add_custom_command(
+		OUTPUT ${CMAKE_SOURCE_DIR}/scripts/${EPYTHON}/openbabel-python.cpp ${CMAKE_SOURCE_DIR}/scripts/${EPYTHON}/openbabel.py
+		COMMAND ${SWIG_EXECUTABLE} -python -c++ -small -O -templatereduce -naturalvar -I${CMAKE_SOURCE_DIR}/include -I${CMAKE_BINARY_DIR}/include -o ${CMAKE_SOURCE_DIR}/scripts/${EPYTHON}/openbabel-python.cpp ${eigen_define} -outdir ${CMAKE_SOURCE_DIR}/scripts/${EPYTHON} ${CMAKE_SOURCE_DIR}/scripts/openbabel-python.i
+		MAIN_DEPENDENCY openbabel-python.i
+		VERBATIM
+	)
+
+	configure_file(${CMAKE_SOURCE_DIR}/scripts/python/openbabel/__init__.py.in
+		${CMAKE_BINARY_DIR}/scripts/${EPYTHON}/openbabel/__init__.py)
+
+	add_library(bindings_python_${EPYTHON} MODULE ${CMAKE_SOURCE_DIR}/scripts/${EPYTHON}/openbabel-python.cpp)
+	target_link_libraries(bindings_python_${EPYTHON} ${PYTHON_LIBS} ${BABEL_LIBRARY})
+
+	set_target_properties(bindings_python_${EPYTHON}
+		PROPERTIES
+		OUTPUT_NAME _openbabel
+		LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/scripts/${EPYTHON}/openbabel
+		PREFIX ""
+		SUFFIX .so )
+
+	add_dependencies(bindings_python_${EPYTHON} openbabel)
+
+	install(TARGETS bindings_python_${EPYTHON}
+		LIBRARY DESTINATION ${PYTHON_SITEDIR}/openbabel
+		COMPONENT bindings_python)
+	install(FILES ${CMAKE_BINARY_DIR}/scripts/${EPYTHON}/openbabel/__init__.py
+		DESTINATION ${PYTHON_SITEDIR}/openbabel
+		COMPONENT bindings_python)
+	install(FILES ${CMAKE_SOURCE_DIR}/scripts/${EPYTHON}/openbabel.py
+		DESTINATION ${PYTHON_SITEDIR}/openbabel
+		COMPONENT bindings_python)
+	install(FILES ${CMAKE_SOURCE_DIR}/scripts/python/openbabel/pybel.py
+		DESTINATION ${PYTHON_SITEDIR}/openbabel
+		COMPONENT bindings_python)
+
+	if (ENABLE_TESTS)
+		# Make sure all module files are together in the same directory for testing
+		add_custom_command(TARGET bindings_python_${EPYTHON} POST_BUILD
+			COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/scripts/${EPYTHON}/openbabel.py ${CMAKE_BINARY_DIR}/scripts/${EPYTHON}/openbabel/
+			COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/scripts/python/openbabel/pybel.py ${CMAKE_BINARY_DIR}/scripts/${EPYTHON}/openbabel/)
+		set(TEST_SOURCE_DIR ${CMAKE_SOURCE_DIR}/test)
+		# define TESTDATADIR for tests that need input files
+		add_definitions(-DTESTDATADIR="${TEST_SOURCE_DIR}/files/")
+		# define FORMATDIR for location of format plugin binaries
+		set(FORMATDIR "${CMAKE_BINARY_DIR}/lib${LIB_SUFFIX}/")
+		add_definitions(-DFORMATDIR="${FORMATDIR}/")
+		include_directories(${TEST_SOURCE_DIR})
+
+		# The macro is modified from cmake/modules/UsePythonTest.cmake
+		MACRO(ADD_PYTHON_TEST TESTNAME FILENAME)
+			GET_SOURCE_FILE_PROPERTY(loc ${FILENAME} LOCATION)
+			STRING(REGEX REPLACE ";" " " wo_semicolumn "${ARGN}")
+			FILE(WRITE ${CMAKE_BINARY_DIR}/test/${TESTNAME}.cmake
+"
+	MESSAGE(\"${PYTHONPATH}\")
+	EXECUTE_PROCESS(
+		COMMAND ${EPYTHON} ${loc} ${wo_semicolumn}
+		RESULT_VARIABLE import_res
+		OUTPUT_VARIABLE import_output
+		ERROR_VARIABLE  import_output
+	)
+
+	# Pass the output back to ctest
+	IF(import_output)
+		MESSAGE(\${import_output})
+	ENDIF(import_output)
+	IF(import_res)
+		MESSAGE(SEND_ERROR \${import_res})
+	ENDIF(import_res)
+"
+			)
+			ADD_TEST(${TESTNAME} ${CMAKE_COMMAND} -P ${CMAKE_BINARY_DIR}/test/${TESTNAME}.cmake)
+		ENDMACRO(ADD_PYTHON_TEST)
+
+		set(pybindtests
+			bindings
+			_pybel
+			example 
+			obconv_writers
+			cdjsonformat
+			pcjsonformat
+			roundtrip
+			)
+		foreach(pybindtest ${pybindtests})
+			ADD_PYTHON_TEST(pybindtest_${pybindtest}_${EPYTHON} ${TEST_SOURCE_DIR}/test${pybindtest}.py)
+			set_tests_properties(pybindtest_${pybindtest}_${EPYTHON} PROPERTIES
+				ENVIRONMENT "PYTHONPATH=${CMAKE_BINARY_DIR}/scripts/${EPYTHON}:${CMAKE_BINARY_DIR}/lib${LIB_SUFFIX};LD_LIBRARY_PATH=${CMAKE_BINARY_DIR}/scripts/${EPYTHON}:${CMAKE_BINARY_DIR}/lib${LIB_SUFFIX}:\$ENV{LD_LIBRARY_PATH};BABEL_LIBDIR=${CMAKE_BINARY_DIR}/lib${LIB_SUFFIX}/;BABEL_DATADIR=${CMAKE_SOURCE_DIR}/data"
+				FAIL_REGULAR_EXPRESSION "ERROR;FAIL;Test failed"
+			)
+		endforeach(pybindtest ${pybindtests})
+	endif (ENABLE_TESTS)
+endif(PYTHON_BINDINGS)
diff --git a/sci-chemistry/openbabel/metadata.xml b/sci-chemistry/openbabel/metadata.xml
index 88ffa5eb106b..f31c73d435ac 100644
--- a/sci-chemistry/openbabel/metadata.xml
+++ b/sci-chemistry/openbabel/metadata.xml
@@ -14,4 +14,8 @@
 	<upstream>
 		<remote-id type="sourceforge">openbabel</remote-id>
 	</upstream>
+	<use>
+		<flag name="inchi">Build support for IUPAC International Chemical Identifier format</flag>
+		<flag name="json">Build support for JSON formats (ChemDoodle, PubChem, etc...)</flag>
+	</use>
 </pkgmetadata>
diff --git a/sci-chemistry/openbabel/openbabel-3.1.1_p20210225.ebuild b/sci-chemistry/openbabel/openbabel-3.1.1_p20210225.ebuild
new file mode 100644
index 000000000000..67ac61c1741b
--- /dev/null
+++ b/sci-chemistry/openbabel/openbabel-3.1.1_p20210225.ebuild
@@ -0,0 +1,272 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{8..10} )
+WX_GTK_VER=3.0-gtk3
+
+inherit cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils
+
+DESCRIPTION="Interconverts file formats used in molecular modeling"
+HOMEPAGE="https://openbabel.org/"
+
+if [[ "${PV}" == *9999* ]]; then
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/openbabel/${PN}.git"
+else
+	if [[ "${PV}" == *_p* ]]; then	# eg., openbabel-3.1.1_p20210325
+		# Set to commit hash
+		OPENBABEL_COMMIT=08e23f39b0cc39b4eebd937a5a2ffc1a7bac3e1b
+		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 ~amd64-linux ~x86-linux ~ppc-macos"
+fi
+
+SRC_URI="${SRC_URI}
+	https://openbabel.org/docs/dev/_static/babel130.png -> ${PN}.png
+	http://openbabel.org/OBTitle.jpg ->  ${PN}.jpg"
+
+# See src/CMakeLists.txt for LIBRARY_VERSION
+SLOT="0/7.0.0"
+LICENSE="GPL-2"
+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"
+
+RESTRICT="!test? ( test )"
+
+# Inaccurate dependency logic upstream
+REQUIRED_USE="
+	python? ( ${PYTHON_REQUIRED_USE} )
+	test? ( inchi json !minimal wxwidgets )
+"
+
+BDEPEND="
+	dev-lang/perl
+	doc? (
+		app-doc/doxygen
+		dev-texlive/texlive-latex
+	)
+	perl? ( >=dev-lang/swig-2 )
+	python? ( >=dev-lang/swig-2 )
+	test? ( dev-lang/python )
+"
+
+COMMON_DEPEND="
+	dev-cpp/eigen:3
+	dev-libs/libxml2:2
+	sys-libs/zlib:=
+	inchi? ( sci-libs/inchi )
+	json? ( >=dev-libs/rapidjson-1.1.0 )
+	png? ( x11-libs/cairo )
+	python? ( ${PYTHON_DEPS} )
+	wxwidgets? ( x11-libs/wxGTK:${WX_GTK_VER}[X] )
+"
+
+DEPEND="
+	${COMMON_DEPEND}
+	perl? ( dev-lang/perl )
+"
+
+RDEPEND="
+	${COMMON_DEPEND}
+	perl? (
+		dev-lang/perl:=
+		!sci-chemistry/openbabel-perl
+	)
+"
+
+pkg_setup() {
+	use openmp && tc-check-openmp
+}
+
+prepare_python_bindings() {
+	mkdir -p scripts/${EPYTHON} || die
+	# Appends to scripts/CMakeLists.txt, substituting the correct tags, for
+	# each valid python implementation,
+	cat "${FILESDIR}"/${PN}-python.cmake | \
+		sed -e "s|@@EPYTHON@@|${EPYTHON}|" \
+			-e "s|@@PYTHON_INCUDE_DIR@@|$(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
+
+	if use perl; then
+		perl_set_version
+
+		sed -e "/\${LIB_INSTALL_DIR}\/auto/s|\${LIB_INSTALL_DIR}|${VENDOR_ARCH}|" \
+			-e "/\${LIB_INSTALL_DIR}\/Chemistry/s|\${LIB_INSTALL_DIR}|${VENDOR_ARCH}|" \
+			-i scripts/CMakeLists.txt || die
+	fi
+
+	if use python; then
+		# Skip the python bindings sections as we'll append our own
+		sed -e '/^if (PYTHON_BINDINGS)$/s|PYTHON_BINDINGS|false|' \
+			-i {scripts,test}/CMakeLists.txt || die
+		if use test; then
+			# Problems with testbindings built with -O2
+			local test_skip="@unittest.skip('Similar to Issue #2138')"
+			sed -e "/def testTemplates/s|^|    ${test_skip}\\n|" \
+				-i test/testbindings.py || die
+			test_skip="@unittest.skip('Similar to Issue #2246')"
+			sed -e "/^def test_write_string/s|^|${test_skip}\\n|" \
+				-i test/testobconv_writers.py || die
+			fi
+		python_foreach_impl prepare_python_bindings
+	fi
+
+	# Remove dependency automagic
+	if ! use png; then
+		sed -e '/^find_package(Cairo/d' -i CMakeLists.txt || die
+	fi
+	if ! use wxwidgets; then
+		sed -e '/^find_package(wxWidgets/d' -i CMakeLists.txt || die
+	fi
+	if ! use inchi; then
+		sed -e '/^else()$/s|else\(\)|elseif\(false\)|' \
+			-i cmake/modules/FindInchi.cmake || die
+	fi
+
+	# Don't install example bins to /usr/bin
+	if use examples; then
+		sed -e "/RUNTIME DESTINATION/s|bin|share/doc/${PF}/examples|" \
+			-i doc/examples/CMakeLists.txt || die
+	fi
+
+	# boost is only used if building with gcc-3.x, which isn't supported in
+	# Gentoo. Still, it shouldn't look for, and include, its headers
+	sed -e '/find_package(Boost/d' -i {{tools,src}/,}CMakeLists.txt || die
+}
+
+src_configure() {
+	if use json; then
+		# -DOPTIMIZE_NATIVE=ON also forces -march=native so use
+		# cpu_flags to set defines instead
+		use cpu_flags_x86_sse2 && append-cppflags -DRAPIDJSON_SSE2
+		use cpu_flags_x86_sse4_2 && append-cppflags -DRAPIDJSON_SSE42
+		use cpu_flags_arm_neon && append-cppflags -DRAPIDJSON_NEON
+	fi
+
+	use wxwidgets && setup-wxwidgets
+
+	use_bindings() {
+		(use perl || use python) && (echo 'yes' || die) || (echo 'no' || die)
+	}
+
+	local mycmakeargs=(
+		-DBUILD_DOCS=$(usex doc)
+		-DBUILD_EXAMPLES=$(usex examples)
+		-DBUILD_GUI=$(usex wxwidgets)
+		-DENABLE_OPENMP=$(usex openmp)
+		-DENABLE_TESTS=$(usex test)
+		-DMINIMAL_BUILD=$(usex minimal)
+		# Set this, otherwise it defaults to true and forces WITH_INCHI=true
+		-DOPENBABEL_USE_SYSTEM_INCHI=$(usex inchi)
+		-DOPTIMIZE_NATIVE=OFF
+		-DPERL_BINDINGS=$(usex perl)
+		-DPYTHON_BINDINGS=$(usex python)
+		-DRUN_SWIG=$(use_bindings)
+		-DWITH_COORDGEN=false
+		-DWITH_INCHI=$(usex inchi)
+		-DWITH_JSON=$(usex json)
+		-DWITH_MAEPARSER=false
+	)
+
+	if use test; then
+		# Help cmake find the python interpreter when dev-lang/python-exec is built 
+		# without native-symlinks support.
+		python_setup
+		mycmakeargs+=( -DPYTHON_EXECUTABLE="${PYTHON}" )
+	fi
+
+	cmake_src_configure
+}
+
+src_test() {
+	# Wierd 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 ${x}
+	done
+	# Rendered in some html pages
+	newdoc "${DISTDIR}"/${PN}.png babel130.png
+	newdoc "${DISTDIR}"/${PN}.jpg OBTitle.jpg
+
+	if use doc; then
+		cmake_src_install docs
+		docinto html/API
+		dodoc -r doc/API/html/.
+	fi
+
+	if use examples; then
+		# no compression since we want ready-to-run scripts
+		docompress -x /usr/share/doc/${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 obgui "Open Babel" ${PN}
+		doicon "${DISTDIR}"/${PN}.png
+	fi
+}
+
+pkg_postinst() {
+	use wxwidgets && xdg_desktop_database_update
+}
+
+pkg_postrm() {
+	use wxwidgets && xdg_desktop_database_update
+}
diff --git a/sci-chemistry/openbabel/openbabel-9999.ebuild b/sci-chemistry/openbabel/openbabel-9999.ebuild
new file mode 100644
index 000000000000..baf793cb651c
--- /dev/null
+++ b/sci-chemistry/openbabel/openbabel-9999.ebuild
@@ -0,0 +1,272 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{8..10} )
+WX_GTK_VER=3.0-gtk3
+
+inherit cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils
+
+DESCRIPTION="Interconverts file formats used in molecular modeling"
+HOMEPAGE="https://openbabel.org/"
+
+if [[ "${PV}" == *9999* ]]; then
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/openbabel/${PN}.git"
+else
+	if [[ "${PV}" == *_p* ]]; then	# eg., openbabel-3.1.1_p20210325
+		# 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 ~amd64-linux ~x86-linux ~ppc-macos"
+fi
+
+SRC_URI="${SRC_URI}
+	https://openbabel.org/docs/dev/_static/babel130.png -> ${PN}.png
+	http://openbabel.org/OBTitle.jpg ->  ${PN}.jpg"
+
+# See src/CMakeLists.txt for LIBRARY_VERSION
+SLOT="0/7.0.0"
+LICENSE="GPL-2"
+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"
+
+RESTRICT="!test? ( test )"
+
+# Inaccurate dependency logic upstream
+REQUIRED_USE="
+	python? ( ${PYTHON_REQUIRED_USE} )
+	test? ( inchi json !minimal wxwidgets )
+"
+
+BDEPEND="
+	dev-lang/perl
+	doc? (
+		app-doc/doxygen
+		dev-texlive/texlive-latex
+	)
+	perl? ( >=dev-lang/swig-2 )
+	python? ( >=dev-lang/swig-2 )
+	test? ( dev-lang/python )
+"
+
+COMMON_DEPEND="
+	dev-cpp/eigen:3
+	dev-libs/libxml2:2
+	sys-libs/zlib:=
+	inchi? ( sci-libs/inchi )
+	json? ( >=dev-libs/rapidjson-1.1.0 )
+	png? ( x11-libs/cairo )
+	python? ( ${PYTHON_DEPS} )
+	wxwidgets? ( x11-libs/wxGTK:${WX_GTK_VER}[X] )
+"
+
+DEPEND="
+	${COMMON_DEPEND}
+	perl? ( dev-lang/perl )
+"
+
+RDEPEND="
+	${COMMON_DEPEND}
+	perl? (
+		dev-lang/perl:=
+		!sci-chemistry/openbabel-perl
+	)
+"
+
+pkg_setup() {
+	use openmp && tc-check-openmp
+}
+
+prepare_python_bindings() {
+	mkdir -p scripts/${EPYTHON} || die
+	# Appends to scripts/CMakeLists.txt, substituting the correct tags, for
+	# each valid python implementation,
+	cat "${FILESDIR}"/${PN}-python.cmake | \
+		sed -e "s|@@EPYTHON@@|${EPYTHON}|" \
+			-e "s|@@PYTHON_INCUDE_DIR@@|$(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
+
+	if use perl; then
+		perl_set_version
+
+		sed -e "/\${LIB_INSTALL_DIR}\/auto/s|\${LIB_INSTALL_DIR}|${VENDOR_ARCH}|" \
+			-e "/\${LIB_INSTALL_DIR}\/Chemistry/s|\${LIB_INSTALL_DIR}|${VENDOR_ARCH}|" \
+			-i scripts/CMakeLists.txt || die
+	fi
+
+	if use python; then
+		# Skip the python bindings sections as we'll append our own
+		sed -e '/^if (PYTHON_BINDINGS)$/s|PYTHON_BINDINGS|false|' \
+			-i {scripts,test}/CMakeLists.txt || die
+		if use test; then
+			# Problems with testbindings built with -O2
+			local test_skip="@unittest.skip('Similar to Issue #2138')"
+			sed -e "/def testTemplates/s|^|    ${test_skip}\\n|" \
+				-i test/testbindings.py || die
+			test_skip="@unittest.skip('Similar to Issue #2246')"
+			sed -e "/^def test_write_string/s|^|${test_skip}\\n|" \
+				-i test/testobconv_writers.py || die
+			fi
+		python_foreach_impl prepare_python_bindings
+	fi
+
+	# Remove dependency automagic
+	if ! use png; then
+		sed -e '/^find_package(Cairo/d' -i CMakeLists.txt || die
+	fi
+	if ! use wxwidgets; then
+		sed -e '/^find_package(wxWidgets/d' -i CMakeLists.txt || die
+	fi
+	if ! use inchi; then
+		sed -e '/^else()$/s|else\(\)|elseif\(false\)|' \
+			-i cmake/modules/FindInchi.cmake || die
+	fi
+
+	# Don't install example bins to /usr/bin
+	if use examples; then
+		sed -e "/RUNTIME DESTINATION/s|bin|share/doc/${PF}/examples|" \
+			-i doc/examples/CMakeLists.txt || die
+	fi
+
+	# boost is only used if building with gcc-3.x, which isn't supported in
+	# Gentoo. Still, it shouldn't look for, and include, its headers
+	sed -e '/find_package(Boost/d' -i {{tools,src}/,}CMakeLists.txt || die
+}
+
+src_configure() {
+	if use json; then
+		# -DOPTIMIZE_NATIVE=ON also forces -march=native so use
+		# cpu_flags to set defines instead
+		use cpu_flags_x86_sse2 && append-cppflags -DRAPIDJSON_SSE2
+		use cpu_flags_x86_sse4_2 && append-cppflags -DRAPIDJSON_SSE42
+		use cpu_flags_arm_neon && append-cppflags -DRAPIDJSON_NEON
+	fi
+
+	use wxwidgets && setup-wxwidgets
+
+	use_bindings() {
+		(use perl || use python) && (echo 'yes' || die) || (echo 'no' || die)
+	}
+
+	local mycmakeargs=(
+		-DBUILD_DOCS=$(usex doc)
+		-DBUILD_EXAMPLES=$(usex examples)
+		-DBUILD_GUI=$(usex wxwidgets)
+		-DENABLE_OPENMP=$(usex openmp)
+		-DENABLE_TESTS=$(usex test)
+		-DMINIMAL_BUILD=$(usex minimal)
+		# Set this, otherwise it defaults to true and forces WITH_INCHI=true
+		-DOPENBABEL_USE_SYSTEM_INCHI=$(usex inchi)
+		-DOPTIMIZE_NATIVE=OFF
+		-DPERL_BINDINGS=$(usex perl)
+		-DPYTHON_BINDINGS=$(usex python)
+		-DRUN_SWIG=$(use_bindings)
+		-DWITH_COORDGEN=false
+		-DWITH_INCHI=$(usex inchi)
+		-DWITH_JSON=$(usex json)
+		-DWITH_MAEPARSER=false
+	)
+
+	if use test; then
+		# Help cmake find the python interpreter when dev-lang/python-exec is built 
+		# without native-symlinks support.
+		python_setup
+		mycmakeargs+=( -DPYTHON_EXECUTABLE="${PYTHON}" )
+	fi
+
+	cmake_src_configure
+}
+
+src_test() {
+	# Wierd 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 ${x}
+	done
+	# Rendered in some html pages
+	newdoc "${DISTDIR}"/${PN}.png babel130.png
+	newdoc "${DISTDIR}"/${PN}.jpg OBTitle.jpg
+
+	if use doc; then
+		cmake_src_install docs
+		docinto html/API
+		dodoc -r doc/API/html/.
+	fi
+
+	if use examples; then
+		# no compression since we want ready-to-run scripts
+		docompress -x /usr/share/doc/${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 obgui "Open Babel" ${PN}
+		doicon "${DISTDIR}"/${PN}.png
+	fi
+}
+
+pkg_postinst() {
+	use wxwidgets && xdg_desktop_database_update
+}
+
+pkg_postrm() {
+	use wxwidgets && xdg_desktop_database_update
+}
diff --git a/sci-chemistry/votca/Manifest b/sci-chemistry/votca/Manifest
new file mode 100644
index 000000000000..b755470d6d3f
--- /dev/null
+++ b/sci-chemistry/votca/Manifest
@@ -0,0 +1,4 @@
+DIST votca-2022_rc2.tar.gz 61692061 BLAKE2B 9fdf016267ff6657bfbbd51c79c2c38cb7064635d26e80b905eeeb8326ca1780f7a9c711802491f3ec7a216dbd53b86fe08da2c969a6a10db110168a02ac0d0f SHA512 3bfd108df7499c21ad290955672ab042b9a11b7a868f0eb49fdbd94365e35ed7ffc8b8b44c9b7dd74b7504b8fd30cc6bacfed443068f2bb3702e272aad26c961
+EBUILD votca-2022_rc2.ebuild 1599 BLAKE2B 709252689e526e83d5b9f0933e44d7b83b6d2e02fd3cbae0938630e87c99a83ac2179ccc06d2d2843f7fca039305f6aff4793357ea44ef2f8db9ff2edee87f90 SHA512 9b41346126363598de2174c9e06a4c7550e82dc4ec22f2fcc0a6b8948731831ae871a2b30988dfcd5d3c5ebdd1e6a377946374bc2d3a2b25c6c3a7732b04ac71
+EBUILD votca-9999.ebuild 1599 BLAKE2B 709252689e526e83d5b9f0933e44d7b83b6d2e02fd3cbae0938630e87c99a83ac2179ccc06d2d2843f7fca039305f6aff4793357ea44ef2f8db9ff2edee87f90 SHA512 9b41346126363598de2174c9e06a4c7550e82dc4ec22f2fcc0a6b8948731831ae871a2b30988dfcd5d3c5ebdd1e6a377946374bc2d3a2b25c6c3a7732b04ac71
+MISC metadata.xml 579 BLAKE2B fc22a14bfa99c926b2c5b2071a10b6dd78baab670551c817c4c4f2e5e6a2e13c5fa216fe7a2aa455f15fbf1c8ae488a06b99960830a2d4fb6a82a6a0a277e233 SHA512 89a2c88dc5dc5e06ccd4e1830caa58e0d74f93e1742f4658ed27b6f41be3bd6924da47dc70cd7fcdce9837ceac4012dfeca39e8bf19d0451f044568d00743539
diff --git a/sci-chemistry/votca/metadata.xml b/sci-chemistry/votca/metadata.xml
new file mode 100644
index 000000000000..137114c8f259
--- /dev/null
+++ b/sci-chemistry/votca/metadata.xml
@@ -0,0 +1,18 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "https://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+	<maintainer type="person">
+		<email>junghans@gentoo.org</email>
+		<name>Christoph Junghans</name>
+	</maintainer>
+	<maintainer type="project">
+		<email>sci-chemistry@gentoo.org</email>
+		<name>Gentoo Chemistry Project</name>
+	</maintainer>
+	<use>
+		<flag name="gromacs">Add support for gromacs file formats through <pkg>sci-chemistry/gromacs</pkg></flag>
+	</use>
+	<upstream>
+		<remote-id type="github">votca/votca</remote-id>
+	</upstream>
+</pkgmetadata>
diff --git a/sci-chemistry/votca/votca-2022_rc2.ebuild b/sci-chemistry/votca/votca-2022_rc2.ebuild
new file mode 100644
index 000000000000..6a1ae090460b
--- /dev/null
+++ b/sci-chemistry/votca/votca-2022_rc2.ebuild
@@ -0,0 +1,70 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+inherit bash-completion-r1 cmake
+
+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-${MY_PV}"
+fi
+
+DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications"
+HOMEPAGE="https://www.votca.org/"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+IUSE="+gromacs test"
+RESTRICT="!test? ( test )"
+
+RDEPEND="
+	!sci-libs/votca-tools
+	!sci-chemistry/votca-csg
+	!sci-chemistry/votca-xtp
+	app-shells/bash:*
+	>=dev-cpp/eigen-3.3
+	dev-libs/boost:=
+	dev-libs/expat
+	sci-libs/fftw:3.0=
+	dev-lang/perl
+	gromacs? ( sci-chemistry/gromacs:= )
+	sci-libs/hdf5[cxx]
+	sci-libs/libxc
+	sci-libs/libint:2
+"
+DEPEND="${RDEPEND}"
+BDEPEND="virtual/pkgconfig"
+
+DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
+
+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
+}
diff --git a/sci-chemistry/votca/votca-9999.ebuild b/sci-chemistry/votca/votca-9999.ebuild
new file mode 100644
index 000000000000..6a1ae090460b
--- /dev/null
+++ b/sci-chemistry/votca/votca-9999.ebuild
@@ -0,0 +1,70 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+inherit bash-completion-r1 cmake
+
+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-${MY_PV}"
+fi
+
+DESCRIPTION="Versatile Object-oriented Toolkit for Coarse-graining Applications"
+HOMEPAGE="https://www.votca.org/"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+IUSE="+gromacs test"
+RESTRICT="!test? ( test )"
+
+RDEPEND="
+	!sci-libs/votca-tools
+	!sci-chemistry/votca-csg
+	!sci-chemistry/votca-xtp
+	app-shells/bash:*
+	>=dev-cpp/eigen-3.3
+	dev-libs/boost:=
+	dev-libs/expat
+	sci-libs/fftw:3.0=
+	dev-lang/perl
+	gromacs? ( sci-chemistry/gromacs:= )
+	sci-libs/hdf5[cxx]
+	sci-libs/libxc
+	sci-libs/libint:2
+"
+DEPEND="${RDEPEND}"
+BDEPEND="virtual/pkgconfig"
+
+DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
+
+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
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+}