gentoo resync : 20.03.2022

author: V3n3RiX <venerix@koprulu.sector> 2022-03-20 00:40:44 +0000
committer: V3n3RiX <venerix@koprulu.sector> 2022-03-20 00:40:44 +0000
commit: 4cbcc855382a06088e2f016f62cafdbcb7e40665 (patch)
tree: 356496503d52354aa6d9f2d36126302fed5f3a73 /sci-chemistry
parent: fcc5224904648a8e6eb528d7603154160a20022f (diff)
74 files changed, 576 insertions, 2269 deletions
diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz
index 6069fe7ad961..8889ac5c94c3 100644
--- a/sci-chemistry/Manifest.gz
+++ b/sci-chemistry/Manifest.gz
diff --git a/sci-chemistry/ParmEd/Manifest b/sci-chemistry/ParmEd/Manifest
new file mode 100644
index 000000000000..86601bc06f47
--- /dev/null
+++ b/sci-chemistry/ParmEd/Manifest
@@ -0,0 +1,3 @@
+DIST ParmEd-3.4.3.tar.gz 42174964 BLAKE2B 4f425156318595217c9fde3f65f7c147bea3c73404269bf31567cbfb17020dba6f06d66dc5b514483df1eeedb56f87243df0274782363ca427a740837fcc1c32 SHA512 489996555d05f88dce2304e65455424b1acd746ad7b55d5a42e36705bce812c8aa51c293afad8307f9ab1ecdeade3072d00c194eb2c567528e1fe596defbd1da
+EBUILD ParmEd-3.4.3.ebuild 520 BLAKE2B 12b8036cc5b9122a5c120631cbd25157bb344d5b5407f3f00818191fb6afc9fb41411beb5c14da3455941d2eba5f4a433318be8c5031b5355ec1f24b136df82f SHA512 a55d1ab85f3c00f86dad78418b165b9b8bcd502d66aa85514225ae82c9394eacc180b0ef7decc96023052c4369e399b5390f93abd267fa4a2bce9d489f7e21f1
+MISC metadata.xml 375 BLAKE2B 949d039d3cd24da52efe20f58e7da07b4371e90ef72f314d076110b4604af1c0b7a77c1241172cf5e0a1c40363a00728d14d6faf30af73d27317f24d5a6c2289 SHA512 52791b3cb6a3998676f23e16346b9c4f447f42de8a58e612eebdf8ebfd34bc724c4994c3accebf00d552187bc80d1c097f73bd02b6fd6874a84441627eb785ca
diff --git a/sci-chemistry/ParmEd/ParmEd-3.4.3.ebuild b/sci-chemistry/ParmEd/ParmEd-3.4.3.ebuild
new file mode 100644
index 000000000000..e344e71ef07e
--- /dev/null
+++ b/sci-chemistry/ParmEd/ParmEd-3.4.3.ebuild
@@ -0,0 +1,22 @@
+# Copyright 2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+PYTHON_COMPAT=( python3_{8..10} )
+
+inherit distutils-r1
+
+DESCRIPTION="Parameter and topology file editor and molecular mechanical simulator engine"
+HOMEPAGE="https://parmed.github.io/ParmEd/html/index.html"
+SRC_URI="https://github.com/${PN}/${PN}/archive/refs/tags/${PV}.tar.gz -> ${P}.tar.gz"
+
+LICENSE="LGPL-2"
+SLOT="0"
+KEYWORDS="~amd64"
+
+DEPEND=""
+RDEPEND="${DEPEND}"
+BDEPEND=""
+
+distutils_enable_tests pytest
diff --git a/sci-chemistry/ParmEd/metadata.xml b/sci-chemistry/ParmEd/metadata.xml
new file mode 100644
index 000000000000..22631b58bc2b
--- /dev/null
+++ b/sci-chemistry/ParmEd/metadata.xml
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "https://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+	<maintainer type="person">
+		<email>alexxy@gentoo.org</email>
+		<name>Alexey Shvetsov</name>
+	</maintainer>
+	<maintainer type="project">
+		<email>sci-chemistry@gentoo.org</email>
+		<name>Gentoo Chemistry Project</name>
+	</maintainer>
+</pkgmetadata>
diff --git a/sci-chemistry/avogadro2/Manifest b/sci-chemistry/avogadro2/Manifest
index 86f6632f51a3..a6a5dc3e81ad 100644
--- a/sci-chemistry/avogadro2/Manifest
+++ b/sci-chemistry/avogadro2/Manifest
@@ -1,3 +1,5 @@
-DIST avogadro2-1.93.0.tar.gz 2905461 BLAKE2B db51e4574fdf2a31657b8bef7b06eb0d563484deaae1a6d75649187d6f5fd7b02a99506cfb850e09792555d7c27d9937d0df0f7172fafc3ddcbccaa7502c5bb6 SHA512 8e4e15b6c2d1935f8c585c83761b28a6397bc1dc22cd5f66464d59dd25327b1cffec809af492586be4b56793448f94f9375c16e8a4c4969f7b8f2591049cc5fc
-EBUILD avogadro2-1.93.0.ebuild 1225 BLAKE2B 7dd01683f6f875b7e66457c6debd02f40ba7860f44e1ac1744088496524074944356518ffcac04603b7b86b09f9172268d1f0b67d4afdcf78f0fc9faeaedca0a SHA512 726f46a48c7087a34eed8fe7ad6ce7a9f4b0bb001850a2915ad6a2b47c0e17d4a082cc10bc4317fa4fe64ba44bc8e132e55ae1a389745d2751fa7bd43602bce7
+AUX avogadro2-1.95.1-qttest.patch 522 BLAKE2B f7a61dfc89e2066340a2e73deab81439d88b3d2e28853ec4df538a699e90189075d3c647e4d09b791771f3d24d108e6ebe8ebe25cf66b1104c78c2f110cd57a2 SHA512 c3507fcb4d9e57800a405683a05b84009c65b0bf488294b9fdf94ebc872c4019d296e59a9b3479da0696ac6e495754b517ed08274a5640737f96c79bd5f53c47
+DIST avogadro2-1.95.1-i18n.tar.gz 800520 BLAKE2B f68edce572335621deb9698d1cc97d4d8e900ea91bb7a428a4da63d9060c38b31181b91b868378ab5da29c7a61ccb0f6efd9b422bba2d9dc9bb86578c23152c4 SHA512 1182578a9b91f49d114fa3a201e5fe5c37d3abdd10dff82be04f6d5fd193dd3b1140e7abdf2cf721523f523d762fbdc97780887184b83edbc9d3fa87fd8f7428
+DIST avogadro2-1.95.1.tar.gz 2888376 BLAKE2B 00ad2b9daccec77207d42bd0db0cf404bd5b92941385f19ac35400cf497884d198785da60f87fd68e92f6d864abea31f07526c2053b34cbf75d1202fd9232694 SHA512 15300da0ecc85be0e369758aafa50ca5c236132988da68611f198637ea49f4a88da93d58ecd177aeb3c2ac363c0da79b91064156e61c828a059277aa09245604
+EBUILD avogadro2-1.95.1.ebuild 1924 BLAKE2B ce0ce22884425351e6f1e6eefab52f16ff3d9b74c373985edbe929325927b1709aa7ec3bd0db89d46d340058e584e97be5c313b5051cb9a519ec7a36f3b12d3e SHA512 3fb570d830111e918bcb5b4d16a11717b115a0e5231db44960028ca09208ba4a27e7428d7bfb8ae40fd1518cdde664139134865a3bd2f6822869de9b20ab59b8
 MISC metadata.xml 514 BLAKE2B 0a88a4b92fef923690f6e9767c572875d86c8522936aff89354f4b08ee74fe7c2f49e1eba143c850753d8f2cb5a7e7dc063e9864e433b70068ef7edcd0163683 SHA512 e7729ed111cfade53f238b9b49067c55c1a229489dbc1665d428ba8643c0f9ad0af402e8bf4c81399df1d1a786c7831a7a769bf9a5608157642546a1d0f45ee9
diff --git a/sci-chemistry/avogadro2/avogadro2-1.93.0.ebuild b/sci-chemistry/avogadro2/avogadro2-1.93.0.ebuild
deleted file mode 100644
index 82feebc5aff7..000000000000
--- a/sci-chemistry/avogadro2/avogadro2-1.93.0.ebuild
+++ /dev/null
@@ -1,56 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-MY_PN=avogadroapp
-
-inherit desktop cmake-utils xdg
-
-DESCRIPTION="Advanced molecule editor and visualizer 2"
-HOMEPAGE="https://www.openchemistry.org/"
-SRC_URI="https://github.com/OpenChemistry/${MY_PN}/archive/${PV}.tar.gz -> ${P}.tar.gz"
-
-SLOT="0"
-LICENSE="BSD GPL-2+"
-KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
-IUSE="doc rpc test vtk"
-
-RDEPEND="
-	dev-qt/qtcore:5
-	dev-qt/qtgui:5
-	dev-qt/qtwidgets:5
-	>=sci-libs/avogadrolibs-${PV}[qt5,vtk?]
-	sci-libs/hdf5:=
-	rpc? ( sci-chemistry/molequeue )
-"
-DEPEND="${RDEPEND}
-	dev-cpp/eigen:3
-	test? ( dev-qt/qttest:5 )
-"
-
-RESTRICT="test"
-
-S="${WORKDIR}/${MY_PN}-${PV}"
-
-src_prepare() {
-	cmake-utils_src_prepare
-	sed -e "/LICENSE/d" -i CMakeLists.txt || die
-}
-
-src_configure() {
-	local mycmakeargs=(
-		-DCMAKE_INSTALL_DOCDIR="${EPREFIX}/usr/share/doc/${PF}"
-		-DBUILD_DOCUMENTATION=$(usex doc)
-		-DAvogadro_ENABLE_RPC=$(usex rpc)
-		-DENABLE_TESTING=$(usex test)
-		-DUSE_VTK=$(usex vtk)
-	)
-	cmake-utils_src_configure
-}
-
-src_install() {
-	cmake-utils_src_install
-	for size in 64 128 256 512; do
-		newicon -s "${size}" avogadro/icons/"${PN}"_"${size}".png "${PN}".png
-	done
-}
diff --git a/sci-chemistry/avogadro2/avogadro2-1.95.1.ebuild b/sci-chemistry/avogadro2/avogadro2-1.95.1.ebuild
new file mode 100644
index 000000000000..e4a5c22f11fc
--- /dev/null
+++ b/sci-chemistry/avogadro2/avogadro2-1.95.1.ebuild
@@ -0,0 +1,82 @@
+# Copyright 1999-2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+MY_PN=avogadroapp
+
+DOCS_BUILDER="doxygen"
+DOCS_DEPEND="media-gfx/graphviz"
+DOCS_DIR="${WORKDIR}/${MY_PN}-${PV}_build/docs"
+# docs/CMakeLists.txt overwrites docs.eclass outdir if we do not set this
+DOCS_OUTDIR="${DOCS_DIR}/html"
+DOCS_CONFIG_NAME="doxyfile"
+inherit desktop docs cmake xdg
+
+I18N_COMMIT="3b8a86cc37e988b043d1503d2f11068389b0aca3"
+
+DESCRIPTION="Advanced molecule editor and visualizer 2"
+HOMEPAGE="https://www.openchemistry.org/"
+SRC_URI="
+	https://github.com/OpenChemistry/${MY_PN}/archive/${PV}.tar.gz -> ${P}.tar.gz
+	https://github.com/OpenChemistry/avogadro-i18n/archive/${I18N_COMMIT}.tar.gz -> ${P}-i18n.tar.gz
+"
+S="${WORKDIR}/${MY_PN}-${PV}"
+
+SLOT="0"
+LICENSE="BSD GPL-2+"
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+IUSE="rpc test vtk"
+
+RDEPEND="
+	dev-qt/qtcore:5
+	dev-qt/qtgui:5
+	dev-qt/qtwidgets:5
+	>=sci-libs/avogadrolibs-${PV}[qt5,vtk?]
+	sci-libs/hdf5:=
+	rpc? ( sci-chemistry/molequeue )
+"
+DEPEND="${RDEPEND}
+	dev-cpp/eigen:3
+	test? ( dev-qt/qttest:5 )
+"
+
+RESTRICT="test"
+
+PATCHES=(
+	"${FILESDIR}/${P}-qttest.patch"
+)
+
+src_unpack() {
+	default
+	mv "${WORKDIR}/avogadro-i18n-${I18N_COMMIT}" "${WORKDIR}/avogadro-i18n" || die
+}
+
+src_prepare() {
+	cmake_src_prepare
+	sed -e "/LICENSE/d" -i CMakeLists.txt || die
+}
+
+src_configure() {
+	local mycmakeargs=(
+		-DINSTALL_DOC_DIR="${EPREFIX}/usr/share/doc/${PF}"
+		-DBUILD_DOCUMENTATION=$(usex doc)
+		-DAvogadro_ENABLE_RPC=$(usex rpc)
+		-DENABLE_TESTING=$(usex test)
+		-DUSE_VTK=$(usex vtk)
+	)
+	# Need this to prevent overwriting the documentation OUTDIR
+	use doc && mycmakeargs+=( -DChemData_BINARY_DIR="${DOCS_OUTDIR}" )
+	cmake_src_configure
+}
+
+src_compile() {
+	cmake_src_compile
+	docs_compile
+}
+
+src_install() {
+	cmake_src_install
+	for size in 64 128 256 512; do
+		newicon -s "${size}" avogadro/icons/"${PN}"_"${size}".png "${PN}".png
+	done
+}
diff --git a/sci-chemistry/avogadro2/files/avogadro2-1.95.1-qttest.patch b/sci-chemistry/avogadro2/files/avogadro2-1.95.1-qttest.patch
new file mode 100644
index 000000000000..ed12da21e3f6
--- /dev/null
+++ b/sci-chemistry/avogadro2/files/avogadro2-1.95.1-qttest.patch
@@ -0,0 +1,15 @@
+diff --git a/avogadro/CMakeLists.txt b/avogadro/CMakeLists.txt
+index d2245ff..fe1857c 100644
+--- a/avogadro/CMakeLists.txt
++++ b/avogadro/CMakeLists.txt
+@@ -80,8 +80,8 @@ endif()
+ 
+ if(ENABLE_TESTING)
+   find_package(Qt5 COMPONENTS Test REQUIRED)
+-  find_package(QtTesting REQUIRED NO_MODULE)
+-  include_directories(${QtTesting_INCLUDE_DIRS})
++  find_package(Qt5Test REQUIRED NO_MODULE)
++  include_directories(${Qt5Test_INCLUDE_DIRS})
+   link_directories(${QtTesting_LIBRARY_DIR})
+   add_definitions(-DQTTESTING)
+ endif()
diff --git a/sci-chemistry/dssp/Manifest b/sci-chemistry/dssp/Manifest
index 4f8f627f4089..a36c6d3c1089 100644
--- a/sci-chemistry/dssp/Manifest
+++ b/sci-chemistry/dssp/Manifest
@@ -4,7 +4,9 @@ AUX dssp-2.2.1-boost-1.65-tr1-removal.patch 2126 BLAKE2B dc59d21a6be26ee96b636c1
 DIST dssp-2.2.1.tgz 47141 BLAKE2B 34d8b2db8797a8c23763766c0214337f03584c4be52c1bc820a0df0db6a5f78ac0229aafdd47a60b8fd6f4832abf0399663c53f9e898c75f08ecbe22b141c8da SHA512 4a273714d6b3230daea166caa7f4117d5ccb225bea0cf1bc2eb61539b6cc8e227d0ba19047d61f0ad0d1d6bc2efdec9c193bd44341e15ef0950acb4a22498811
 DIST dssp-3.0.11.tar.gz 168085 BLAKE2B e1c42fd22cfb2287f10b5deae48b56a4583d4a67737a3485dcbd160d1597a15c2d5105c3794c875d8001abede1c014efb4f7f5b7c250f867bdf9ed95a0860217 SHA512 a0cfe44e517ff1f909ef2928b62ae2c639c6bddfd8a0fb538883f647fd2771e00da68e0fd2521aa02ba3c6d1b0c9b784b7fe142392af3a3abf6ea89f1546bd9d
 DIST dssp-4.0.3.tar.gz 122872 BLAKE2B f88c330370645b4bd4e89656ad676e443a33c38d7882145bc60e329f823eb761777713df6c7ae44550d10bcd22256ac16db358587cadd39efd6268dd869655d4 SHA512 31ca481b097c9c59f407e35eb8175638b5e4102991007090b5b4ea30db0b076f97cff45d0aa9ae01a826f7673258464b572d68714f00e210db26020cea4be094
+DIST dssp-4.0.4.tar.gz 122183 BLAKE2B b12702c482ad58f09d96e9c85759ebe9455961978277e25d1ee554d07a643b342acf2dbcd3c18d539f058b970c24888a43827b6bac47899ca61bf96dd0c2723b SHA512 e0646bb20f10617174b0970c549fd44990750f46f7a550e4c3bc89487a8d3b7a175d53b2abb0684f9d96203a23d64ae67c6c10688fd4f5f59ff19995f9149ef8
 EBUILD dssp-2.2.1-r3.ebuild 880 BLAKE2B 057a862fbc9ff19fbf487f9df0faf661a7db5406c28e6cb91d5e38dfaa2e9d24eead9ba78d4e92b5b5022e2be5c69b30ff6c386aeac8160062b5f7f35b449889 SHA512 747ac74fd95400759569e657db85c3dc5c5a7ee0753761bc4b4927f4d119d168f0d5dcbd9ca16f37486358e7117e773d812034fb07953aae88c63ac1e706f8f7
 EBUILD dssp-3.0.11.ebuild 873 BLAKE2B aa7a2dcf710a344bbd18c28f05c1b8f32c4fc3469a054382b4232c567bd3f53622558bfd42824415cd0b486342b766eb42bf3349901f4fcd59cc3cf08e5292f1 SHA512 190ecb2e8103f2b3d6bd5d201342e7763b8c43a64f4a831d4fb0a794e54721dd6679774b6a76539b79b3ba6bbd9ac6c0bdbc73a4e14b65897c2086452fac8c60
 EBUILD dssp-4.0.3.ebuild 778 BLAKE2B f550bf8d7063b30f4fe15641b92e2973288c6da16317e74a041ada8e043133e4d6d6e125882d05f0e063b60ab421f039442951f9c92b9778e5435d82a512ed8a SHA512 7d853da1d0f4a1a623acd3e801fb8fcc3c50a4006cf75a8c999d8f6aec985c3fe92d8aae50bde624d67ddb559ae7bb49d701de36800ae5d2f8abaed523f0888d
+EBUILD dssp-4.0.4.ebuild 782 BLAKE2B dacbb5b4b6e1e3fa5ff602a54fa9ba42b75bd9df587847b776e67483ac4e2b0baf4b143e832bdd268080eddb6343868ce80a78a119f84709cbad1a525808c847 SHA512 9d2c3268ca704d2b71c268b5179e9055d03acacb7a1f0b8bc20e956a1c4945f9489958ae7e0db2568f49f35954d93ee5a2c8fc389038d60b214879f5c691dd87
 MISC metadata.xml 217 BLAKE2B f8189b02494f180dac078dcd5c275d3c795f20f360f8b172c66065a2d937e396b24b8631bba4cd8567d60285ce89fc77b9539f2233bf33899c820613c48c33ba SHA512 f0c9e5b3d281fecd21b1e23a6f44c94c1c0b3220de46a177d35932111b7f1ab4399061c42833ac1ee9bd0324b139fc8db66e0d2890224d607bd3be38ae469be9
diff --git a/sci-chemistry/dssp/dssp-4.0.4.ebuild b/sci-chemistry/dssp/dssp-4.0.4.ebuild
new file mode 100644
index 000000000000..5fe497f48e02
--- /dev/null
+++ b/sci-chemistry/dssp/dssp-4.0.4.ebuild
@@ -0,0 +1,31 @@
+# Copyright 1999-2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+inherit cmake
+
+DESCRIPTION="The protein secondary structure standard"
+HOMEPAGE="https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/PDB-REDO/dssp"
+
+SRC_URI="https://github.com/PDB-REDO/${PN}/archive/refs/tags/${PV}.tar.gz -> ${P}.tar.gz"
+
+LICENSE="BSD-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE=""
+
+BDEPEND="
+	>=dev-libs/boost-1.70.0:=[zlib,threads(+)]
+	>=sci-libs/libcifpp-2.0.0
+"
+DEPEND=""
+RDEPEND="${BDEPEND}"
+
+pkg_postinst() {
+	if has_version "<=sci-chemistry/gromacs-2022"; then
+		ewarn "DSSP > 3.0.x is not compatible with gmx do_dssp:"
+		ewarn "https://gitlab.com/gromacs/gromacs/-/issues/4129"
+		ewarn
+		ewarn "Feel free to mask newer versions if needed."
+	fi
+}
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 4b19626b924a..1e530a201c6a 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -1,44 +1,36 @@
 AUX gromacs-2019.6-missing-include.patch 1052 BLAKE2B 01d7e592caa1e975a1fcea99bc37dd61ea7c039ed32243852f532c87d08911f9e83d0752d3a09e46643ca433339fe7c8d510c09e4af1070060735f9ee8a151d0 SHA512 8ed2e1de98cd35d87c0a0ea6867a99d4c1b33940040506feac09da929389afd1e19f34691c9032b1f59b156986b56c49aed1d0c8f8e7e64ad7a78e6dfd521912
 AUX gromacs-2020-pytest.patch 1346 BLAKE2B 4b0b34bf4f46ec1acc3d0088ac11323938ee44b700beecc32b083885727d31904649798e38b824a6cf04ea7f9129dbd40e66bdde6e5a88fa4734db51bdf4cc46 SHA512 2c05e243b0e7bb8f9d25051d7bc86463dffa722502586799f0a8ce53bebd24fd0e367b6840365ac4ebc30595ffb8bbccb10a88d0c81148ae198941966cebddb0
-AUX gromacs-2021-nblib.patch 1860 BLAKE2B 3f9d8e5683fee23434ca7bd0d9264eaed5834c3e4164176006fefea27b74ea50e67b743c4d0fa329486545ac1237d9fb288a0fbe7b6a4c06a37c8e85a22cb255 SHA512 1630eacd632519d5440fcae8aba511615ac031ce9828a059308c8ec2f33588c43dc055ab3d435efd622f23a46afa5caa14a6acad5aacb15bed33b9a9be5009f9
+AUX gromacs-2021-musl-stdint.patch 601 BLAKE2B 2e871d22655950ee9b9951229e78bc022f74ce7a8aa8063bafa30e0fd97cd0451e0621ab48f985d813fd5d890c0f2d0c9ced6d4b26d86e9d1f6774c084f169af SHA512 d36497423beb86a26ad011432dd6da7169ae42dc00d15bc90ba14de6ecf5eb3217ac987260dce479e5f92d5f3a40fa28c5eb1b51816a92b6a37745f674581280
 DIST gromacs-2018.8.tar.gz 29913703 BLAKE2B 8780032305928067fbfe1559efe9eedc4d47e27ab2f6ab54d6dba39edfcbeefbee4673d8910009048a850620b5a08ba8feb622db652c439cfa50a149ec5f0015 SHA512 6717895942f2ab7b54019511ed2aebadadde8e96d3c4b7414bb9168ffe418432d2dee330192e199f7b9d2f665c71f5d4f1ef0911aa7243d525a2ca182ef5b122
 DIST gromacs-2019.6.tar.gz 33446147 BLAKE2B adc21fb6b841b06d499607f8c0166a673645ef5af0b40bd823d0fff5ea24397e6301c5e1e0070986ae1ce1deba8a42052b66da148b071c1e21f2fe3908fee275 SHA512 7c227a9539e5775d5d128ae9e872a24181d79cdcd2852b86453597987e8d7332ecec371da65d089f6e610c54aafbccc8824ce298743383dd6240719ebee692a8
 DIST gromacs-2020.4.tar.gz 29149899 BLAKE2B a07c8efd96137d58c1edf4ac9b5aafeb16d9e65234b9459b71471827032654acacb58ed6ae87ec6e0e593a0acd799683cc4461b06cc883b089d740708619345e SHA512 0c56f058741af70660baf0177724ec940dd984c05ea141ede91ee51ce3744f76d00e31bdb5db907e46fa1639de5dca637b3ace26e89f908c2e74c69f0c21ed3a
-DIST gromacs-2020.6.tar.gz 29196621 BLAKE2B b350fc62fd8eeb3f2b042fa74a4ed42e43a7b74efd8fddb60ec086a814048a52b8625da65fa5c4cf2cb1e22f8347562bc84d38bf34441fc5ebc6abaa38b0eea0 SHA512 4ce4d6b9ae33e9cd2a1ad3313e80acf63ded21dac897b01dbf87df2e318181796ef64c8a1d3e0a6058b972d8d88d00f710cd0277db12f38fc2c9b29772c98bea
-DIST gromacs-2021.2.tar.gz 37976386 BLAKE2B 8818321bbcbdee25356bbf909d9c667f9d7cf180e696a323a61017683234d1269decc8f8d72b8012a8cc207f69e5cd97e2ab48dbbff06d82bbb407bc0578854b SHA512 51b1728f41932274436ab807d569109e2b0e145abcb5cf9c9b7daf6a7396f2f8716dc28fb93cf178c97a7eaeab2a88878d0bc71dd6c6abe7e829d579e7968615
+DIST gromacs-2020.7.tar.gz 29175554 BLAKE2B 98f1aa415946f8eb113febc81105f0c1b0919b96fc3c55a0ab83bf3950ff509b81eade92e645adb0bc2b407df239e20cf3f19828b6e08616437c8693c1fddcc8 SHA512 1d375c44cec38445e56cea252623b5b6c565680268999d4b6c14d6dc38759a27227655b2d29efaab9f9115d3677b446cb555e11cddafa0dc10c4827caaa2477b
 DIST gromacs-2021.3.tar.gz 37987972 BLAKE2B d71995c7d5a34978246e33dc637ac3d273e547afcf72d1a107026650f03286ecdf27e4b9a70113b3c3a01af59ad49ac5c813aa6e5d2e8eb29fd05582a7a28d34 SHA512 da420917d06de2e192dfbb4e1b9f46989ed05b5c7e641c657104ed8f2bd8b22509bffd1ecfd7c965c80544eafa6af12d6d0aba7e1e7d9d14a4a88fb3fbf394a5
-DIST gromacs-2021.4.tar.gz 38023262 BLAKE2B 4e1c9ca23f8bd89a990bac2730f846ce9fd6423aa6934866734272ac8f5ca29cdb51daec440b7ef2af56c68bdbab504c0c1b1a4d5f4af0b16666850bf286c5b2 SHA512 35b26b3df02d151373fab49022281b89e987c867257a998acc926b2b7151f5d4e46f11c398a24f4a174f668dd24a828b07d36594ac5d5506e10e40d4578427a2
 DIST gromacs-2021.5.tar.gz 38023772 BLAKE2B 45e1f080b86626423e471f06b48b615db1913048f9f6998da8ce45408339b32f829d33dd2af57297a7d307fcffd556c333a58c309ee0f2adb021ca3755619b05 SHA512 56c1b312fc8e52ec6f86e445d2fa2d07107c461b35d4dc8cdf95580f05fd8e6c5fd671d0e72b2b9e74e3232bc8c41db496fe4bcaf2b9a3ae3c2cfa93489a31c5
-DIST gromacs-2022-rc1.tar.gz 39674628 BLAKE2B 8943a1e8445aa286305bb786e1303973e58325c01ce86883e5a72075b8ddd57453c61c8a0087a9ec73ea2903b04596109322151d8fadda350a4eace713cd962f SHA512 d6f45e46b653237154fefce95e3799ed2fc96d6a0365d027ef0aabd03cd3c3507108985caca8907c02479f05a10ab833efd3217e7def100897fa845e0ebf029f
+DIST gromacs-2022.tar.gz 40353044 BLAKE2B e9ba72092467c143be7de0739e71181f384a6bb463338c58c60a5d56f30b960651bda60c1df4fa424e237f1ae90d5d7bab19670ec22cd21bba3cb638f8e5b1ba SHA512 f256b032b226c14407ba21c7b825b6bf3f7b3595318b8638594d81ed6346b0b8563098f6ff7005c2ba125447c5d2dff750829b24781c8f1ea266e6465f627db1
 DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5
 DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb
 DIST manual-2020.4.pdf 11851608 BLAKE2B 7b7bdf08e8946fcc448543b08391b94a67fee60a8c810597c1f09f70443f9d7db817c99622dd0c21c6317f5fdcd6c4a88589ecac57055cb0cd8597d6021026e7 SHA512 928555663c77de36393e625c29d388d4e1c8c1298e7a993d871839e0d4d8d18d190221ad8f1d975bd072bdd6a061e9ea5b9295f2ecf45f24b6523ea5ea290fed
-DIST manual-2020.6.pdf 11850850 BLAKE2B 155e4eb9c200dcd0a38e3669b26077fcf310d437b82d9a593d333dada3989c2c8a936d62c642e195f98bb474b1673b8142405c467348fc96a74d57fb12106d76 SHA512 be508ebec597b82a2c4056029f8bb731b22cb8902628a45462ed21af54c554d28e07d5381efaaa96565202b7b47d33aea67950206cd9e8936211ae721b21b3e1
-DIST manual-2021.2.pdf 12252501 BLAKE2B 0dbf9024e1516076b0eeb46e41523b966d1d81f57504fe0501c7bc8575e74fb19e3452ac584757e425bcccbc737367fe83be87fd21a4287f4675cf87184b960b SHA512 14156d3b1017990e0be3ceb7ec055777a1aec4c347ac2e821a042d51c931f84ebca862f60644a90ed7ba4070cb14ff8babcde3e4351e4dbec84df8563e350984
+DIST manual-2020.7.pdf 11850780 BLAKE2B 38594e87993badfbbcf47d6010a7f67d3c3426dab85e1462916b4d62be27b5764953f912cf2b71ee24877e0bfa27b3f74431da2da81b4977d58cb66b2cc795a3 SHA512 4f184f2c90e0bac01a48069cc546cd5b04fa5f543f90dd2d68c6d17be278152fd09456b6a6c5c8236f8fb85a174d6ec7a1c7b44d437b4e6fea5d0ada73cec0f6
 DIST manual-2021.3.pdf 12255076 BLAKE2B 6ca516b6832507c9d4100679d1f9bc9e3ab17d226849b050764b0d0626247dc57ce49985f9a7fc0061f3df278923a83faa367ca8ab91c37e5624dc584a51a822 SHA512 5d53798f30ea00fcb4e1b35f7eaa4bebfc05dafa4f2d0c197dcf2b57a624ad3a98b74fd90722e40d0ac13a6fff4ca231f9d6340f52ba94659c827c53c2f1cb16
-DIST manual-2021.4.pdf 12253232 BLAKE2B 0b859c08a07d5a615ac7a822b61d5a4f4296ca9773d383a07960dc629d6b1df23e1dec51561a4ac26789b84e49cc98b6d7cc10d943c61d7784052664ac1bacf9 SHA512 024f17a670518fc19a2a462186ed2a74f331c5c83b8ba4bbe148a53767515ba19e6af887a1baae3a7770af2095fad5c513784cc54f9d0f881395ad8a89760cba
 DIST manual-2021.5.pdf 12253641 BLAKE2B 8850715a2bb21345e1c9735aca1a5dd2ad916e5a18881e7c9f3dda6f055ca12d9d379b74218138999ce50769efd8b9dd6447afbf70bbbefa2564dfb9fb276b91 SHA512 7635108c935e4953d722df6a16ee43edf97eef7e49f047218728f68f61f8f185192ff1d8b13a573b643b040955af211355a7b560c8a894c858d7f71249d41296
-DIST manual-2022_rc1.pdf 13051892 BLAKE2B 99b0a2110a0a7601d4e2d00f4bb3210fed8e0e4dcc2c3a17fa8e902cc713c8aee90eebbcd9b0cb3fd20fb539be6bcf32414fcd3c35a3f9b4677240877623ca93 SHA512 5ff91b2486792a525fc5fc08bfd31225e3c64018b519592ce899ce0a6f92fb366ea4d1b5df3473d264bc93a651c11583757b6603a855cdcd9ad18ec86e160fdc
+DIST manual-2022.pdf 13060966 BLAKE2B e1684d22e16d2bad878cd0adbac0df74a268f89034756a34374908afc7f2562a05dbdf91b3dcbdb98a45b3d21140b02a2df26e0f997c1f501347e102069f22c2 SHA512 0d9bd1fbe2db122f434df1565ba7c9ea5ad168f73855724a6cb488244eda13d8d47b2d534a6873dc7204012156fbf669bdaf7ca7d03a914745f60950392e6d28
 DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275 SHA512 3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb
 DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036
 DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B 1dcde67525d40ababa74d9e8ba2dd3fdef1de7d1018491e102edd71d3a622925f213b5a0812e5448882b4cb5fb578317e8e5029bdc4bd53008aa8441a3d9dea1 SHA512 7c71f36a1cef22562f14dcd233e90ad2fe370ae1a7d3b5268727259b374e12d4754253735ac8745d3738bdbc1cc2067780fda5e393be2ff264f632fe4e0c1978
-DIST regressiontests-2020.6.tar.gz 48541232 BLAKE2B dbb405bd9168775984de8c9fb9e3fa2398d2790e2e4de23711c51a01dc3ea570d172a35d4924742ad5eda463eb0a885e6924512801e82b241600ceaefd5db70d SHA512 497a9e7d438b0b7b0734a97cf3683baf480ecc056e96b09f1e143c362ff047a4e51e323216750501c954559579716dc024d3c51319bd2c85fa719466ce4330b2
-DIST regressiontests-2021.2.tar.gz 48514312 BLAKE2B 81b007d5e5e1d054349c73dc8bc3589db328752e48a66687c0ad36be87ebe580df9cbd93b193a724669bd5765af06ec306f2e12af00a228af616de03943d6f05 SHA512 b687ddfd3dc6ec1051af2a3253633703ef1c82335d1df23379819ea47e44dfcd417e81e29610cc584d4c5fb1ee1cbc76731a3fd31b529d8cdd0b9c22f432c7ec
+DIST regressiontests-2020.7.tar.gz 48541487 BLAKE2B 255608b52158c6c01e7c7c4dcf075128ecf22b2f26d32e8c203de8a4bc69c60ec95f49cf8ccd64abc3073c5e8dca9d6b01daed9dfb8f67bce2dd068ed01acd05 SHA512 2458582f94f3c9f4e1454824ce3940b4f5b6cb2151d06846c42e7a9448296fd2a6df4f53be9624e0d3317d2b59f89bb5348eb8b2970d7b46ac22ca989ef3458a
 DIST regressiontests-2021.3.tar.gz 48515038 BLAKE2B ee79d8adddc9c68f7d59d9e568b12bf4d1fe0e44c2810fee846ad6f689bbcacf60f5c266433946329e64e3127bc2d37a3f81f69c070c636b411b38067650c2cf SHA512 e14baa22ef2902a23125bbd9143ae7a9a4810498b321794ff1989f8d044d47db5db41d5225798fda08016c05e5f7f315178b5a6e35cdf01e3b6604670a8ce7a2
-DIST regressiontests-2021.4.tar.gz 48541736 BLAKE2B 37b8e65e333dcfcfc795da631475807ffa4ecc3a85426b4de6dd2ccb50f40a78159149789da13f988340a62d21e7d6b1d4f0c6e7fe69120d4c94ab2252b4c440 SHA512 18663693cf9ce2ca3bd8df0f668e7a0c8236a7f5ae4ee02f621cbe52c139c506b61ac4cab200cc59caab41e9983ea93dfa062d7b52f6558a619096a8d439fb56
 DIST regressiontests-2021.5.tar.gz 48537298 BLAKE2B 860ac34aa8706ecdafab4472162775ce12726d93839079ebf9b7df8c2c6a1b47baa8a635c24cf4cb4551a32237c3de7da3197ec136b5bbf48663edc3943720ad SHA512 3605d04b2602339fb7d33e2776da2ada337ca58a3802472d47f490d4e8dd04249a950bf34608a498eedebf69f344c0311bac8f7fcb58ce0ebbb6d608ee39aa2e
-DIST regressiontests-2022-rc1.tar.gz 48609151 BLAKE2B b5ec84b9f3f506636136bf9112ea71f7ce5bad8b3dbec6d8c6b21ab13ddab8252a3038f1dd06e1f97cde47f918aff2c62325d09d51bc5632e1db7b84311dbd91 SHA512 a378f724a728fbadbad3b9013f85bf6fb1945e500151d9dacdaea9371f432ce3449dc812f672b77896800c3c46a3893b239101404a1fab63364e62afd7f18097
-EBUILD gromacs-2018.8-r1.ebuild 6946 BLAKE2B 299b68d1a3d07e2691930de85bcee504885ae160ffc44fa4c65aeffd621fb54f15db86625a4c6339214fdfdd2e0f690c147d32abacd392fdb10c4ffc6d834b0b SHA512 0a511e8367cee468c5321df6bb5fada42950df2bda4355087b4b499e869f4167e22196a7a9d4dcdc286320cc8bd465daaf8c3da9ad9d22145bdc9024b4aeed17
-EBUILD gromacs-2019.6-r1.ebuild 7269 BLAKE2B c3c66eb2fed62426d80a83fece8e5c03bb5f143f786cda937f7c54fbd279a3892148d68d7147f5e8e6610b91b1521d83fd14f241819193bc6cb6be63b7e5ef80 SHA512 4c93feca7343482e6c86ad83fcabfca16c647bf85955b8d41ef9c4a684ed87f98f153e1b7bba0da47de44127ac7abf4eb955454ba03eb29ce0a9fa11eb3a76ca
-EBUILD gromacs-2019.6-r2.ebuild 7326 BLAKE2B 4850899d3e4b8affe9724870215cb6a08e57ce07c7587d01e58788c509c8a8577b41e6ff8685f2f540df33d0e47bd08fad9482bf35d1c71c7f11626208897189 SHA512 c138b4a3fef43d310469cb74583aa7b12b0c565dfe07c4f9b0805bc0c1e724ccdfedbeb9fb6fdaa836e8c3eaad3f40358070054f67b6ac8655f5e715bd32824c
-EBUILD gromacs-2020.4-r1.ebuild 10139 BLAKE2B 3e9851ed038cdeab3896f24c3538ebea5dd46aae402c86b900c3720db15e6cd674dd38f432efb78ce4a34324241f5d9dc1881e6ab30edc1396cf2685ff0a3ebb SHA512 a422c0fd42f721cfbfaa83aa4d300ccf3c8de089ad8f7c392528c6df86898b3b25c05c9b7131a68a0aaf75995872820b61e48f54c1b878ea162f53f917c02364
-EBUILD gromacs-2020.6-r1.ebuild 10142 BLAKE2B d212ebd8e184b68d0f77173467252de2587fef6babc48a602f0fd289b15a9923d7ea47fce1459451c56df5ab31e6e975e3e0c381993322a08b424b21a5c8d31d SHA512 0a14ad921a3fd48d1a980b08ce3470f9d27f6056d9bb8addb26c14adb6dc30c8933a96bdb6ecde9e491798cceb9ffb41a3c244fa67f127c3eba5095277c6baa9
-EBUILD gromacs-2021.2-r1.ebuild 10364 BLAKE2B 6d9e48d7d4c75927a1f87aae70a3458d519850be2e09f5fa358f3b16a03ad3b8916ca97805257b03558a12c173d08167c4fee056de44742d85ac83859fc63c17 SHA512 68ab6dd6fdbc3fa8f628be0fd7ab05e528492a6f626ae8edcd15785ef816c47515390667d8f36c10cd1d4eeb1e73655611572d55234e9c957517f4c85df1e971
-EBUILD gromacs-2021.3-r1.ebuild 10291 BLAKE2B 7a53f7c5f5365d3efb6d8a35552aa751c4e83a3ee259d315c85d0faa7117c0bc3510f9752dd76d54bd55024ad80de7ad31d2e54cccf2c651a4414e7a0d452e7a SHA512 611076dc6d41ccab6f86ed8cbc96a6ec36ad405652a2c0c4da68fa78cd3346545efd38bdedd115d4a60d657dbbafd0019e84ed9554af211005352e6d26fad5ae
-EBUILD gromacs-2021.4.ebuild 10293 BLAKE2B cb2304e0355f30d2b3549aed33db6db7229458e504c4ccd3c0cf1d2d2a66751c71c33c6b3c5f46a01129b7891dfa22d7f6b2d731275dc9396f20400a7585593d SHA512 b07b8ba64de11de4ecee1c6e3ad2638ac582e93f6122ee8cd90f5430f4ea16435f7cb4778e88a5c62a7d83989c4eb13932f7ff6e61f8f4fafd691a0a30f057cc
-EBUILD gromacs-2021.5.ebuild 10286 BLAKE2B 6a8911759a385f3ee4eeee68b3c4121736699821ba1fd246e46f31b6cd7f16ba95728ea9c0ea97562a486718a090b116cbfcbcaad6b2ab4bba3b4e59b3d71542 SHA512 7e66263511cf43de48e7561c4ae88640782fa21238b92978cdc9e67c12cd4775365ee666aa32cdfc1aa365ba8eed5287295cb64535459a921006f2b27e630354
-EBUILD gromacs-2021.9999.ebuild 10293 BLAKE2B eafc12c1354eaa5c641b4c41735a8abce7d385b06c4ed6b9bdf2c60b54c96396030b5a0b8bc953ee41d4426b8ba69cb776bdc0dde0dda2c9caa7d0f025247ce6 SHA512 639fa70a146044ce2be2fd18302f99589edcd0028df24c884dd536cc5a54bd24b01008346bd1f62fa6c1c854113f25370da289bd1500b1903cf4d3371db781f2
-EBUILD gromacs-2022.9999.ebuild 10233 BLAKE2B f3dae6a5105eb9cd31c88fe9cae8c469020010cd34c11b2934b294ec32d37500a16cca5b711ab2dd02a574228f7dcda678230a8709ca8c4e5152f918085437dc SHA512 4176081090b9f3c1a95a40c88e4c6bf92a304833083ed7f350bdf9f8a6442cba3f559f80c48ebeeb197cb16fdf670fa593518a548ee35cb4fd87881203f7f74a
-EBUILD gromacs-2022_rc1.ebuild 10232 BLAKE2B 34558e1bbe90beabc67d12dc98214299924b3ce71500544cd523344f1160981beba772af9a274474a98cbc583723346b6ac48ce6c78bcca3ee6b097d27ddeece SHA512 dc65c6d4e7c500e340705ca989f0ab5c42960fed2b1c4f39bcea6a79b52f2d931984f615643fd352a7634f075e220e382d49e99ccbfec31c8358ec1ef0dc94eb
-EBUILD gromacs-9999.ebuild 10233 BLAKE2B f3dae6a5105eb9cd31c88fe9cae8c469020010cd34c11b2934b294ec32d37500a16cca5b711ab2dd02a574228f7dcda678230a8709ca8c4e5152f918085437dc SHA512 4176081090b9f3c1a95a40c88e4c6bf92a304833083ed7f350bdf9f8a6442cba3f559f80c48ebeeb197cb16fdf670fa593518a548ee35cb4fd87881203f7f74a
-MISC metadata.xml 1224 BLAKE2B dc6de7f135e5cbd7bdb94bc630d3c7344f5f5387305ada4f3f0fd3f027f9fa4e2c5e44120c8eab8e983fcda314680ac3d140ab61873ab21b839f912a52b21dde SHA512 d036cffac5fd3c4b8d26efdee0f4b4db8d3520f771754a0859f8e99f64d558795b6cab1efba1d4f1700027707a05a724ae96a7e257434d3894ef5fa6eed7ccba
+DIST regressiontests-2022.tar.gz 48616817 BLAKE2B 5d303f365a8b3c4554232ca3e583f0eacc1973dd62faaed769d297efb5d7dde3ca04b8071786ecee992a83d7980aa244965212856f48c8832ca55805af61b1c1 SHA512 4566b76b5eb3bbdcdfed8330d4fcd7ada02eb6802434aa9f2ed4f775da780e4bde7daa35d79a72b3f25c540cb1c2b347aa2e6d504a77c095830da024a933fab5
+EBUILD gromacs-2018.8-r1.ebuild 6911 BLAKE2B 7c58e3fd507f54c17e3268bb3dc634f1b708c8c2662d33ae1e125cc2a11591cfefa4a38e6922dee789f63829abe3917a245a12ef06ca43686221c37c65ad9dbe SHA512 f9512b277a696aeb2d287cf1c37f982153889027ef69c3b766519c80049f363a491bd22d0d018f93ca63f41e448fc6b2f93121ac5a66f37c2ef4951bb473b8e8
+EBUILD gromacs-2019.6-r1.ebuild 7250 BLAKE2B 906b6a7c5757f2035600752b8dbbb40c99c68fd441fcaa4e6228cbc04fe93fea40fe42aef37f86804833db25625a16b6b6a52a947ec23fc571915a129dad5658 SHA512 9b32eb868e2b5caffb0d041764350fd45307565246dd0937443ab09d818b51ae4af898d4aaceb2c4fe1673c8c3992d067a89164cb3cf862a21825a0e432ec0dc
+EBUILD gromacs-2019.6-r2.ebuild 7307 BLAKE2B 0105b1602f8fc59d398e24ee5b820916be92962b1e37bb40da03c13641fa02f6fabb484cb6ca481e051c5ec82d446e337e297a8e08004c46634edd586c1399c3 SHA512 058fe35d2b2bfb135f7675d27fa676364c0f6506ca74c8f8a760596d74cc60dac5ac8b95b8886df0c375bc4839c465106e3f7e6af24cfd8a504c2189a4f6e16c
+EBUILD gromacs-2020.4-r1.ebuild 10081 BLAKE2B 87104c721cab6ac70218d6d7cea6280ecf0c8dfd11118ffc086ad2264ab4c52f9904ae55f4dd67d8a21a9e1b4309c50ecc65fe969fdfd4dc214663c1c56e4b2b SHA512 d2fceb44f67f1f08609d6cfc3f6e4ecdc607c12b7cf3676f7180a3558e91ca2cdddcc449b5ebc7e09dd20f1bfae2fc6d01ecfd7861a196cf36976b23c72ff4f2
+EBUILD gromacs-2020.7.ebuild 10086 BLAKE2B a8dbbf44bafe6d8c3c3b8c2faf7976ca8dc34e3e73209c2f34a16e301d62404689a40de03ba78c602d4d99d687bc555428dd7eb13d8badab4ba997de09fc1812 SHA512 ef212496eb06fc88d53ba190a3ea9d4835b0686ce49278ced3eda0eb39ccfda27c72739962d25ba5a504f7125db18389475335a016df945fe296830429609b15
+EBUILD gromacs-2021.3-r1.ebuild 10288 BLAKE2B 0a2a11221d22689fbc514c9748b58e9289a2a5ab1628504aab9515b660be38a2f830da6d40c265898e323646275479b49fd08e9101911996dc9c56be9f345f4e SHA512 ac9cecdf06429435077ddba2932e07c6b580aa41a59a738314383a583bdbf49303bf09f8aef37f494abbd4193efddffac7049cded59590ecc6b470dd9a8ed185
+EBUILD gromacs-2021.5.ebuild 10293 BLAKE2B c1c9e5b72fdcba071e5bf045e76b0cc0c2bc4297d09287d305611dd922307509f384b9dd32c64de1c78c6acbb0bc824c1b246688d0ea891b45a2f052eb7a4398 SHA512 56e25ae7a1081dfc11c7b88ea62d3f8df145385b9172409c045d1a74de71dfd11010cb18622ec9a0868677044b7c3dd03852f0a4d883ac48bdfd7d0aef309a71
+EBUILD gromacs-2021.9999.ebuild 10237 BLAKE2B 68e2da935cbd8985cbfc00aa114c40c906e82ab87e683d837cc79abef9e480bb3edad1675f996a871d3970b7895315bd946195e19e6d2f9393f6e884664143b3 SHA512 2e452a67c43e08fb8fac5b7c0ce0c54f7e6de67936b0812d257f703f0ab9ba4dd66df307da51fe1173301fd53b569d89b34022e0d3b39d1a768edb77c61a6859
+EBUILD gromacs-2022.9999.ebuild 9374 BLAKE2B f8ebda163073d2cdd6a11fe096d1d0aa47637ab94a2d64e14929041066cfb84f63a1c17ee7432454c405b92629cfe12824dc29defb18291bca97cc384fafedec SHA512 1aec18c9918aeed944a2bf36660acead13df7b455b9361f70c97f972b3abef44b3ef6c8df707e7f886c6785abe16cd3a4e9b63508e8a8994e3033bd8e98fbc53
+EBUILD gromacs-2022.ebuild 9772 BLAKE2B 7003fa53b924757e9a2215116163b67db174bf1bc358be41caf2067d794331f4deead2a83d6429c9e02bd90348b22f20e5a7bf8d57a481eeda4ecaa131e8dc6b SHA512 642e23a6ee26a9acec9ad4bffa4ac101ac932db2c77dde04a72aebb8890cb5705af21b289acfc340ddcb4822a495181839418011b1571bc716d0ded093e60754
+EBUILD gromacs-9999.ebuild 9374 BLAKE2B f8ebda163073d2cdd6a11fe096d1d0aa47637ab94a2d64e14929041066cfb84f63a1c17ee7432454c405b92629cfe12824dc29defb18291bca97cc384fafedec SHA512 1aec18c9918aeed944a2bf36660acead13df7b455b9361f70c97f972b3abef44b3ef6c8df707e7f886c6785abe16cd3a4e9b63508e8a8994e3033bd8e98fbc53
+MISC metadata.xml 1375 BLAKE2B 321b7db8536061655a6efaa40110f4858633921292eba465b85fe0cb50280842e511f2f11385fe5d62bbdfb40e9c0c76e8e986a1efce8eac25d52c438d7ed5f4 SHA512 cc61e0b477f6576079a0f7910475b9091c1c521fbb48efab365d355e3c0a80cd19e1ea9028cb269d37c2572546b1be66a210512e40ff0f2d6314d1b0138cdba6
diff --git a/sci-chemistry/gromacs/files/gromacs-2021-musl-stdint.patch b/sci-chemistry/gromacs/files/gromacs-2021-musl-stdint.patch
new file mode 100644
index 000000000000..c94fc5598f91
--- /dev/null
+++ b/sci-chemistry/gromacs/files/gromacs-2021-musl-stdint.patch
@@ -0,0 +1,25 @@
+From 8a38303c52fbca07c850e0c4cd03a783aabf9e49 Mon Sep 17 00:00:00 2001
+From: Paul Bauer <paul.bauer.q@gmail.com>
+Date: Mon, 21 Feb 2022 09:53:46 +0100
+Subject: [PATCH] Fix missing includes for musl libc
+
+Fixes #4404
+---
+ src/gromacs/math/vectypes.h | 1 +
+ 1 file changed, 1 insertion(+)
+
+diff --git a/src/gromacs/math/vectypes.h b/src/gromacs/math/vectypes.h
+index d4d5211d11..bd9d31de20 100644
+--- a/src/gromacs/math/vectypes.h
++++ b/src/gromacs/math/vectypes.h
+@@ -40,6 +40,7 @@
+ 
+ #include <cassert>
+ #include <cmath>
++#include <cstdint>
+ 
+ #include <algorithm>
+ #include <type_traits>
+-- 
+2.35.1
+
diff --git a/sci-chemistry/gromacs/files/gromacs-2021-nblib.patch b/sci-chemistry/gromacs/files/gromacs-2021-nblib.patch
deleted file mode 100644
index 67ea6f6f63c8..000000000000
--- a/sci-chemistry/gromacs/files/gromacs-2021-nblib.patch
+++ /dev/null
@@ -1,53 +0,0 @@
-From 5771842a06f483ad52781f4f2cdf5311ddb5cfa1 Mon Sep 17 00:00:00 2001
-From: Alexey Shvetsov <alexxyum@gmail.com>
-Date: Fri, 23 Apr 2021 13:15:10 +0300
-Subject: [PATCH 1/2] Allow to build and install nblib without GMX TESTS
- enabled
-
-Without it you'll get error like this:
-
-  CMake Error at api/nblib/CMakeLists.txt:79 (add_dependencies):
-  Cannot add target-level dependencies to non-existent target "tests".
-
-  The add_dependencies works for top-level logical targets created by the
-  add_executable, add_library, or add_custom_target commands.  If you want to
-  add file-level dependencies see the DEPENDS option of the add_custom_target
-  and add_custom_command commands.
-
-Signed-off-by: Alexey Shvetsov <alexxyum@gmail.com>
----
- api/nblib/CMakeLists.txt | 18 ++++++++++--------
- 1 file changed, 10 insertions(+), 8 deletions(-)
-
-diff --git a/api/nblib/CMakeLists.txt b/api/nblib/CMakeLists.txt
-index a2ce06596e..51211c3d70 100644
---- a/api/nblib/CMakeLists.txt
-+++ b/api/nblib/CMakeLists.txt
-@@ -76,14 +76,16 @@ add_custom_target(nblib-tests
-         )
- # Ensure that "make tests" builds all nblib tests so the top-level
- # "make check" will work.
--add_dependencies(tests nblib-tests)
--
--# this allows all nblib tests to be run with "make check-nblib"
--add_custom_target(check-nblib
--        COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure -R NbLib
--        COMMENT "Running nblib tests"
--        USES_TERMINAL VERBATIM)
--add_dependencies(check-nblib nblib-tests)
-+if (BUILD_TESTING)
-+	add_dependencies(tests nblib-tests)
-+
-+	# this allows all nblib tests to be run with "make check-nblib"
-+	add_custom_target(check-nblib
-+		COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure -R NbLib
-+		COMMENT "Running nblib tests"
-+		USES_TERMINAL VERBATIM)
-+	add_dependencies(check-nblib nblib-tests)
-+endif()
- 
- set(NBLIB_MAJOR 0)
- set(NBLIB_MINOR 1)
--- 
-2.31.1
-
diff --git a/sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild b/sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild
index 5266a60f632d..4423a8eed2ad 100644
--- a/sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-inherit bash-completion-r1 cmake cuda multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda readme.gentoo-r1 toolchain-funcs xdg-utils
 
 SRC_URI="
 	http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
@@ -232,9 +232,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild b/sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild
index 0c9aa1c428a4..7a2a36b88257 100644
--- a/sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-inherit bash-completion-r1 cmake cuda multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda python-utils-r1 readme.gentoo-r1 toolchain-funcs xdg-utils
 
 SRC_URI="
 	http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
@@ -245,9 +245,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild b/sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild
index 35bbc972de69..15ec95dcc47e 100644
--- a/sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-inherit bash-completion-r1 cmake cuda multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda python-utils-r1 readme.gentoo-r1 toolchain-funcs xdg-utils
 
 SRC_URI="
 	http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
@@ -247,9 +247,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild b/sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild
index b12df9964c0c..cd8f59f82ed7 100644
--- a/sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
@@ -10,7 +10,7 @@ PYTHON_COMPAT=( python3_{8,9} )
 DISTUTILS_USE_SETUPTOOLS=no
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils
 
 if [[ ${PV} = *9999* ]]; then
 	EGIT_REPO_URI="
@@ -55,7 +55,6 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi )
 	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
@@ -345,9 +344,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2020.6-r1.ebuild b/sci-chemistry/gromacs/gromacs-2020.7.ebuild
index 125ab0332663..b5211f6374ac 100644
--- a/sci-chemistry/gromacs/gromacs-2020.6-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.7.ebuild
@@ -1,16 +1,16 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=7
+EAPI=8
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-PYTHON_COMPAT=( python3_{8,9} )
+PYTHON_COMPAT=( python3_{8..10} )
 
 DISTUTILS_USE_SETUPTOOLS=no
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils
 
 if [[ ${PV} = *9999* ]]; then
 	EGIT_REPO_URI="
@@ -55,7 +55,6 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi )
 	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
@@ -345,9 +344,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2021.2-r1.ebuild b/sci-chemistry/gromacs/gromacs-2021.2-r1.ebuild
deleted file mode 100644
index 5067010bc65f..000000000000
--- a/sci-chemistry/gromacs/gromacs-2021.2-r1.ebuild
+++ /dev/null
@@ -1,360 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-PYTHON_COMPAT=( python3_{8,9} )
-
-DISTUTILS_USE_SETUPTOOLS=no
-DISTUTILS_SINGLE_IMPL=1
-
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
-
-if [[ ${PV} = *9999* ]]; then
-	EGIT_REPO_URI="
-		https://gitlab.com/gromacs/gromacs.git
-		https://github.com/gromacs/gromacs.git
-		git://git.gromacs.org/gromacs.git"
-	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
-	inherit git-r3
-else
-	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
-	KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
-fi
-
-ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon"
-
-DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
-
-# see COPYING for details
-# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
-#        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
-LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
-SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
-
-CDEPEND="
-	X? (
-		x11-libs/libX11
-		x11-libs/libSM
-		x11-libs/libICE
-		)
-	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
-	opencl? ( virtual/opencl )
-	fftw? ( sci-libs/fftw:3.0= )
-	hwloc? ( sys-apps/hwloc:= )
-	lapack? ( virtual/lapack )
-	lmfit? ( sci-libs/lmfit:= )
-	mkl? ( sci-libs/mkl )
-	mpi? ( virtual/mpi )
-	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
-	"
-BDEPEND="${CDEPEND}
-	virtual/pkgconfig
-	build-manual? (
-		app-doc/doxygen
-		$(python_gen_cond_dep '
-			dev-python/sphinx[${PYTHON_USEDEP}]
-		')
-		media-gfx/mscgen
-		media-gfx/graphviz
-		dev-texlive/texlive-latex
-		dev-texlive/texlive-latexextra
-		media-gfx/imagemagick
-	)"
-RDEPEND="${CDEPEND}"
-
-REQUIRED_USE="
-	|| ( single-precision double-precision )
-	doc? ( !build-manual )
-	cuda? ( single-precision )
-	cuda? ( !opencl )
-	mkl? ( !blas !fftw !lapack )
-	${PYTHON_REQUIRED_USE}"
-
-DOCS=( AUTHORS README )
-
-RESTRICT="!test? ( test )"
-
-if [[ ${PV} != *9999 ]]; then
-	S="${WORKDIR}/${PN}-${PV/_/-}"
-fi
-
-PATCHES=(
-	"${FILESDIR}/${PN}-2020-pytest.patch"
-	"${FILESDIR}/${PN}-2021-nblib.patch"
-)
-
-pkg_pretend() {
-	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
-	use openmp && ! tc-has-openmp && \
-		die "Please switch to an openmp compatible compiler"
-}
-
-pkg_setup() {
-	python-single-r1_pkg_setup
-}
-
-src_unpack() {
-	if [[ ${PV} != *9999 ]]; then
-		default
-	else
-		git-r3_src_unpack
-		if use test; then
-			EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
-			EGIT_BRANCH="${EGIT_BRANCH}" \
-			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
-				git-r3_src_unpack
-		fi
-	fi
-}
-
-src_prepare() {
-	#notes/todos
-	# -on apple: there is framework support
-
-	xdg_environment_reset #591952
-
-	cmake_src_prepare
-
-	use cuda && cuda_src_prepare
-
-	GMX_DIRS=""
-	use single-precision && GMX_DIRS+=" float"
-	use double-precision && GMX_DIRS+=" double"
-
-	if use test; then
-		for x in ${GMX_DIRS}; do
-			mkdir -p "${WORKDIR}/${P}_${x}" || die
-			cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
-		done
-	fi
-
-	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
-	if use build-manual; then
-		# try to create policy for imagemagik
-		mkdir -p ${HOME}/.config/ImageMagick
-		cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF
-		<?xml version="1.0" encoding="UTF-8"?>
-		<!DOCTYPE policymap [
-		<!ELEMENT policymap (policy)+>
-		!ATTLIST policymap xmlns CDATA #FIXED ''>
-		<!ELEMENT policy EMPTY>
-		<!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED
-			name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED
-			stealth NMTOKEN #IMPLIED value CDATA #IMPLIED>
-		]>
-		<policymap>
-			<policy domain="coder" rights="read | write" pattern="PS" />
-			<policy domain="coder" rights="read | write" pattern="PS2" />
-			<policy domain="coder" rights="read | write" pattern="PS3" />
-			<policy domain="coder" rights="read | write" pattern="EPS" />
-			<policy domain="coder" rights="read | write" pattern="PDF" />
-			<policy domain="coder" rights="read | write" pattern="XPS" />
-		</policymap>
-		EOF
-	fi
-}
-
-src_configure() {
-	local mycmakeargs_pre=( ) extra fft_opts=( )
-
-	if use custom-cflags; then
-		#go from slowest to fastest acceleration
-		local acce="None"
-		if (use amd64 || use x86); then
-		use cpu_flags_x86_sse2 && acce="SSE2"
-		use cpu_flags_x86_sse4_1 && acce="SSE4.1"
-		use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
-		use cpu_flags_x86_avx && acce="AVX_256"
-		use cpu_flags_x86_avx2 && acce="AVX2_256"
-		use cpu_flags_x86_avx512f && acce="AVX_512"
-		elif (use arm); then
-			use cpu_flags_arm_neon && acce="ARM_NEON"
-		elif (use arm64); then
-			use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD"
-		fi
-	else
-		strip-flags
-	fi
-
-	#to create man pages, build tree binaries are executed (bug #398437)
-	[[ ${CHOST} = *-darwin* ]] && \
-		extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
-
-	if use fftw; then
-		fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
-	elif use mkl && has_version "=sci-libs/mkl-10*"; then
-		fft_opts=( -DGMX_FFT_LIBRARY=mkl
-			-DMKL_INCLUDE_DIR="${MKLROOT}/include"
-			-DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)"
-		)
-	elif use mkl; then
-		local bits=$(get_libdir)
-		fft_opts=( -DGMX_FFT_LIBRARY=mkl
-			-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
-			-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
-		)
-	else
-		fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
-	fi
-
-	if use lmfit; then
-		local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
-	else
-		local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
-	fi
-
-	mycmakeargs_pre+=(
-		"${fft_opts[@]}"
-		"${lmfit_opts[@]}"
-		-DGMX_X11=$(usex X)
-		-DGMX_EXTERNAL_BLAS=$(usex blas)
-		-DGMX_EXTERNAL_LAPACK=$(usex lapack)
-		-DGMX_OPENMP=$(usex openmp)
-		-DGMX_COOL_QUOTES=$(usex offensive)
-		-DGMX_USE_TNG=$(usex tng)
-		-DGMX_BUILD_MANUAL=$(usex build-manual)
-		-DGMX_HWLOC=$(usex hwloc)
-		-DGMX_DEFAULT_SUFFIX=off
-		-DGMX_SIMD="$acce"
-		-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
-		-DBUILD_TESTING=$(usex test)
-		-DGMX_BUILD_UNITTESTS=$(usex test)
-		-DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
-		${extra}
-	)
-
-	for x in ${GMX_DIRS}; do
-		einfo "Configuring for ${x} precision"
-		local suffix=""
-		#if we build single and double - double is suffixed
-		use double-precision && use single-precision && \
-			[[ ${x} = "double" ]] && suffix="_d"
-		local p
-		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
-		local gpu=( "-DGMX_GPU=OFF" )
-		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
-		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
-		mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_MPI=OFF
-			-DGMX_THREAD_MPI=$(usex threads)
-			-DGMXAPI=$(usex gmxapi)
-			-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
-			"${gpu[@]}"
-			"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
-			-DGMX_BINARY_SUFFIX="${suffix}"
-			-DGMX_LIBS_SUFFIX="${suffix}"
-			-DGMX_PYTHON_PACKAGE=$(usex python)
-		)
-		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
-		use mpi || continue
-		einfo "Configuring for ${x} precision with mpi"
-		mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_THREAD_MPI=OFF
-			-DGMX_MPI=ON
-			-DGMX_OPENMM=OFF
-			-DGMXAPI=OFF
-			"${opencl[@]}"
-			"${cuda[@]}"
-			-DGMX_BUILD_MDRUN_ONLY=ON
-			-DBUILD_SHARED_LIBS=OFF
-			-DGMX_BUILD_MANUAL=OFF
-			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
-			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
-			)
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
-	done
-}
-
-src_compile() {
-	for x in ${GMX_DIRS}; do
-		einfo "Compiling for ${x} precision"
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile	python_packaging/all
-			BUILD_DIR="${WORKDIR}/${P}" \
-				distutils-r1_src_compile
-		fi
-		# not 100% necessary for rel ebuilds as available from website
-		if use build-manual; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile manual
-		fi
-		use mpi || continue
-		einfo "Compiling for ${x} precision with mpi"
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
-			cmake_src_compile
-	done
-}
-
-src_test() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile check
-	done
-}
-
-src_install() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}" \
-			cmake_src_install
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}" \
-				cmake_src_install	python_packaging/install
-		fi
-		if use build-manual; then
-			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
-		fi
-
-		if use doc; then
-			if [[ ${PV} != *9999* ]]; then
-				newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf"
-			fi
-		fi
-
-		use mpi || continue
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
-			cmake_src_install
-	done
-
-	if use tng; then
-		insinto /usr/include/tng
-		doins src/external/tng_io/include/tng/*h
-	fi
-	# drop unneeded stuff
-	rm "${ED}"/usr/bin/GMXRC* || die
-	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do
-		local n=${x##*/gmx-completion-}
-		n="${n%.bash}"
-		cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die
-		newbashcomp "${T}"/"${n}" "${n}"
-	done
-	rm "${ED}"/usr/bin/gmx-completion*.bash || die
-	readme.gentoo_create_doc
-}
-
-pkg_postinst() {
-	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
-	einfo
-	readme.gentoo_print_elog
-}
diff --git a/sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild b/sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild
index ade6f56115a9..9ebdeb01146c 100644
--- a/sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=8
@@ -10,7 +10,7 @@ PYTHON_COMPAT=( python3_{8,9} )
 DISTUTILS_USE_SETUPTOOLS=no
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils
 
 if [[ ${PV} = *9999* ]]; then
 	EGIT_REPO_URI="
@@ -24,7 +24,7 @@ else
 		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
 		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
-	KEYWORDS="amd64 arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
+	KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos"
 fi
 
 ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon"
@@ -55,7 +55,6 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi )
 	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
@@ -84,6 +83,8 @@ DOCS=( AUTHORS README )
 
 RESTRICT="!test? ( test )"
 
+PATCHES=( "${FILESDIR}/${PN}-2021-musl-stdint.patch" )
+
 if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
@@ -348,9 +349,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2021.4.ebuild b/sci-chemistry/gromacs/gromacs-2021.4.ebuild
deleted file mode 100644
index ab6c1d40dd0b..000000000000
--- a/sci-chemistry/gromacs/gromacs-2021.4.ebuild
+++ /dev/null
@@ -1,356 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=8
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-PYTHON_COMPAT=( python3_{8,9} )
-
-DISTUTILS_USE_SETUPTOOLS=no
-DISTUTILS_SINGLE_IMPL=1
-
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
-
-if [[ ${PV} = *9999* ]]; then
-	EGIT_REPO_URI="
-		https://gitlab.com/gromacs/gromacs.git
-		https://github.com/gromacs/gromacs.git
-		git://git.gromacs.org/gromacs.git"
-	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
-	inherit git-r3
-else
-	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
-	KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
-fi
-
-ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon"
-
-DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
-
-# see COPYING for details
-# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
-#        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
-LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
-SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
-
-CDEPEND="
-	X? (
-		x11-libs/libX11
-		x11-libs/libSM
-		x11-libs/libICE
-		)
-	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
-	opencl? ( virtual/opencl )
-	fftw? ( sci-libs/fftw:3.0= )
-	hwloc? ( sys-apps/hwloc:= )
-	lapack? ( virtual/lapack )
-	lmfit? ( sci-libs/lmfit:= )
-	mkl? ( sci-libs/mkl )
-	mpi? ( virtual/mpi )
-	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
-	"
-BDEPEND="${CDEPEND}
-	virtual/pkgconfig
-	build-manual? (
-		app-doc/doxygen
-		$(python_gen_cond_dep '
-			dev-python/sphinx[${PYTHON_USEDEP}]
-		')
-		media-gfx/mscgen
-		media-gfx/graphviz
-		dev-texlive/texlive-latex
-		dev-texlive/texlive-latexextra
-		media-gfx/imagemagick
-	)"
-RDEPEND="${CDEPEND}"
-
-REQUIRED_USE="
-	|| ( single-precision double-precision )
-	doc? ( !build-manual )
-	cuda? ( single-precision )
-	cuda? ( !opencl )
-	mkl? ( !blas !fftw !lapack )
-	${PYTHON_REQUIRED_USE}"
-
-DOCS=( AUTHORS README )
-
-RESTRICT="!test? ( test )"
-
-if [[ ${PV} != *9999 ]]; then
-	S="${WORKDIR}/${PN}-${PV/_/-}"
-fi
-
-pkg_pretend() {
-	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
-	use openmp && ! tc-has-openmp && \
-		die "Please switch to an openmp compatible compiler"
-}
-
-pkg_setup() {
-	python-single-r1_pkg_setup
-}
-
-src_unpack() {
-	if [[ ${PV} != *9999 ]]; then
-		default
-	else
-		git-r3_src_unpack
-		if use test; then
-			EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
-			EGIT_BRANCH="${EGIT_BRANCH}" \
-			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
-				git-r3_src_unpack
-		fi
-	fi
-}
-
-src_prepare() {
-	#notes/todos
-	# -on apple: there is framework support
-
-	xdg_environment_reset #591952
-
-	cmake_src_prepare
-
-	use cuda && cuda_src_prepare
-
-	GMX_DIRS=""
-	use single-precision && GMX_DIRS+=" float"
-	use double-precision && GMX_DIRS+=" double"
-
-	if use test; then
-		for x in ${GMX_DIRS}; do
-			mkdir -p "${WORKDIR}/${P}_${x}" || die
-			cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
-		done
-	fi
-
-	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
-	if use build-manual; then
-		# try to create policy for imagemagik
-		mkdir -p ${HOME}/.config/ImageMagick
-		cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF
-		<?xml version="1.0" encoding="UTF-8"?>
-		<!DOCTYPE policymap [
-		<!ELEMENT policymap (policy)+>
-		!ATTLIST policymap xmlns CDATA #FIXED ''>
-		<!ELEMENT policy EMPTY>
-		<!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED
-			name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED
-			stealth NMTOKEN #IMPLIED value CDATA #IMPLIED>
-		]>
-		<policymap>
-			<policy domain="coder" rights="read | write" pattern="PS" />
-			<policy domain="coder" rights="read | write" pattern="PS2" />
-			<policy domain="coder" rights="read | write" pattern="PS3" />
-			<policy domain="coder" rights="read | write" pattern="EPS" />
-			<policy domain="coder" rights="read | write" pattern="PDF" />
-			<policy domain="coder" rights="read | write" pattern="XPS" />
-		</policymap>
-		EOF
-	fi
-}
-
-src_configure() {
-	local mycmakeargs_pre=( ) extra fft_opts=( )
-	local acce="AUTO"
-
-	if use custom-cflags; then
-		#go from slowest to fastest acceleration
-		acce="None"
-		if (use amd64 || use x86); then
-			use cpu_flags_x86_sse2 && acce="SSE2"
-			use cpu_flags_x86_sse4_1 && acce="SSE4.1"
-			use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
-			use cpu_flags_x86_avx && acce="AVX_256"
-			use cpu_flags_x86_avx2 && acce="AVX2_256"
-			use cpu_flags_x86_avx512f && acce="AVX_512"
-		elif (use arm); then
-			use cpu_flags_arm_neon && acce="ARM_NEON"
-		elif (use arm64); then
-			use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD"
-		fi
-	else
-		strip-flags
-	fi
-
-	#to create man pages, build tree binaries are executed (bug #398437)
-	[[ ${CHOST} = *-darwin* ]] && \
-		extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
-
-	if use fftw; then
-		fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
-	elif use mkl && has_version "=sci-libs/mkl-10*"; then
-		fft_opts=( -DGMX_FFT_LIBRARY=mkl
-			-DMKL_INCLUDE_DIR="${MKLROOT}/include"
-			-DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)"
-		)
-	elif use mkl; then
-		local bits=$(get_libdir)
-		fft_opts=( -DGMX_FFT_LIBRARY=mkl
-			-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
-			-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
-		)
-	else
-		fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
-	fi
-
-	if use lmfit; then
-		local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
-	else
-		local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
-	fi
-
-	mycmakeargs_pre+=(
-		"${fft_opts[@]}"
-		"${lmfit_opts[@]}"
-		-DGMX_X11=$(usex X)
-		-DGMX_EXTERNAL_BLAS=$(usex blas)
-		-DGMX_EXTERNAL_LAPACK=$(usex lapack)
-		-DGMX_OPENMP=$(usex openmp)
-		-DGMX_COOL_QUOTES=$(usex offensive)
-		-DGMX_USE_TNG=$(usex tng)
-		-DGMX_BUILD_MANUAL=$(usex build-manual)
-		-DGMX_HWLOC=$(usex hwloc)
-		-DGMX_DEFAULT_SUFFIX=off
-		-DGMX_SIMD="$acce"
-		-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
-		-DBUILD_TESTING=$(usex test)
-		-DGMX_BUILD_UNITTESTS=$(usex test)
-		-DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
-		${extra}
-	)
-
-	for x in ${GMX_DIRS}; do
-		einfo "Configuring for ${x} precision"
-		local suffix=""
-		#if we build single and double - double is suffixed
-		use double-precision && use single-precision && \
-			[[ ${x} = "double" ]] && suffix="_d"
-		local p
-		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
-		local gpu=( "-DGMX_GPU=OFF" )
-		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
-		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
-		mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_MPI=OFF
-			-DGMX_THREAD_MPI=$(usex threads)
-			-DGMXAPI=$(usex gmxapi)
-			-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
-			"${gpu[@]}"
-			"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
-			-DGMX_BINARY_SUFFIX="${suffix}"
-			-DGMX_LIBS_SUFFIX="${suffix}"
-			-DGMX_PYTHON_PACKAGE=$(usex python)
-		)
-		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
-		use mpi || continue
-		einfo "Configuring for ${x} precision with mpi"
-		mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_THREAD_MPI=OFF
-			-DGMX_MPI=ON
-			-DGMX_OPENMM=OFF
-			-DGMXAPI=OFF
-			"${opencl[@]}"
-			"${cuda[@]}"
-			-DGMX_BUILD_MDRUN_ONLY=ON
-			-DBUILD_SHARED_LIBS=OFF
-			-DGMX_BUILD_MANUAL=OFF
-			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
-			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
-			)
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
-	done
-}
-
-src_compile() {
-	for x in ${GMX_DIRS}; do
-		einfo "Compiling for ${x} precision"
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile	python_packaging/all
-			BUILD_DIR="${WORKDIR}/${P}" \
-				distutils-r1_src_compile
-		fi
-		# not 100% necessary for rel ebuilds as available from website
-		if use build-manual; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile manual
-		fi
-		use mpi || continue
-		einfo "Compiling for ${x} precision with mpi"
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
-			cmake_src_compile
-	done
-}
-
-src_test() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile check
-	done
-}
-
-src_install() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}" \
-			cmake_src_install
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}" \
-				cmake_src_install	python_packaging/install
-		fi
-		if use build-manual; then
-			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
-		fi
-
-		if use doc; then
-			if [[ ${PV} != *9999* ]]; then
-				newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf"
-			fi
-		fi
-
-		use mpi || continue
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
-			cmake_src_install
-	done
-
-	if use tng; then
-		insinto /usr/include/tng
-		doins src/external/tng_io/include/tng/*h
-	fi
-	# drop unneeded stuff
-	rm "${ED}"/usr/bin/GMXRC* || die
-	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do
-		local n=${x##*/gmx-completion-}
-		n="${n%.bash}"
-		cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die
-		newbashcomp "${T}"/"${n}" "${n}"
-	done
-	rm "${ED}"/usr/bin/gmx-completion*.bash || die
-	readme.gentoo_create_doc
-}
-
-pkg_postinst() {
-	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
-	einfo
-	readme.gentoo_print_elog
-}
diff --git a/sci-chemistry/gromacs/gromacs-2021.5.ebuild b/sci-chemistry/gromacs/gromacs-2021.5.ebuild
index c40fa7838c07..abf5ed8ec5ef 100644
--- a/sci-chemistry/gromacs/gromacs-2021.5.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.5.ebuild
@@ -55,7 +55,6 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi )
 	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
@@ -84,6 +83,8 @@ DOCS=( AUTHORS README )
 
 RESTRICT="!test? ( test )"
 
+PATCHES=( "${FILESDIR}/${PN}-2021-musl-stdint.patch" )
+
 if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
@@ -348,9 +349,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
index c135dc43d747..d9c7e8a5269e 100644
--- a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
@@ -1,16 +1,16 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=7
+EAPI=8
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-PYTHON_COMPAT=( python3_{8,9} )
+PYTHON_COMPAT=( python3_{8..10} )
 
 DISTUTILS_USE_SETUPTOOLS=no
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils
 
 if [[ ${PV} = *9999* ]]; then
 	EGIT_REPO_URI="
@@ -55,7 +55,6 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi )
 	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
@@ -348,9 +347,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
index 8b7107ecad96..655c647a73dd 100644
--- a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=8
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-PYTHON_COMPAT=( python3_{8,9,10} )
+PYTHON_COMPAT=( python3_{8..10} )
 
 DISTUTILS_USE_SETUPTOOLS=no
 DISTUTILS_SINGLE_IMPL=1
@@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi
 
 CDEPEND="
 	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] )
 	opencl? ( virtual/opencl )
 	fftw? ( sci-libs/fftw:3.0= )
 	hwloc? ( sys-apps/hwloc:= )
@@ -51,7 +51,6 @@ CDEPEND="
 	sci-libs/lmfit:=
 	>=dev-cpp/muParser-2.3:=
 	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
@@ -235,7 +234,7 @@ src_configure() {
 		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}
-			-DGMX_MPI=OFF
+			-DGMX_MPI=$(usex mpi)
 			-DGMX_THREAD_MPI=$(usex threads)
 			-DGMXAPI=$(usex gmxapi)
 			-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
@@ -248,25 +247,6 @@ src_configure() {
 		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
 		[[ ${CHOST} != *-darwin* ]] || \
 		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
-		use mpi || continue
-		einfo "Configuring for ${x} precision with mpi"
-		mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_THREAD_MPI=OFF
-			-DGMX_MPI=ON
-			-DGMX_OPENMM=OFF
-			-DGMXAPI=OFF
-			"${opencl[@]}"
-			"${cuda[@]}"
-			-DGMX_BUILD_MDRUN_ONLY=ON
-			-DBUILD_SHARED_LIBS=OFF
-			-DGMX_BUILD_MANUAL=OFF
-			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
-			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
-			)
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
 	done
 }
 
@@ -286,10 +266,6 @@ src_compile() {
 			BUILD_DIR="${WORKDIR}/${P}_${x}"\
 				cmake_src_compile manual
 		fi
-		use mpi || continue
-		einfo "Compiling for ${x} precision with mpi"
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
-			cmake_src_compile
 	done
 }
 
@@ -317,10 +293,6 @@ src_install() {
 				newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf"
 			fi
 		fi
-
-		use mpi || continue
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
-			cmake_src_install
 	done
 
 	if use tng; then
@@ -341,9 +313,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild b/sci-chemistry/gromacs/gromacs-2022.ebuild
index 4077cbb9e4d1..338c03cc2a11 100644
--- a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022.ebuild
@@ -21,9 +21,9 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		http://ftp.gromacs.org/gromacs/${P}.tar.gz
+		doc? ( https://ftp.gromacs.org/manual/manual-${PV}.pdf )
+		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
 	KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
 fi
 
@@ -37,11 +37,11 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="blas clang clang-cuda cuda  +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] )
 	opencl? ( virtual/opencl )
 	fftw? ( sci-libs/fftw:3.0= )
 	hwloc? ( sys-apps/hwloc:= )
@@ -51,10 +51,10 @@ CDEPEND="
 	sci-libs/lmfit:=
 	>=dev-cpp/muParser-2.3:=
 	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
+	clang? ( >=sys-devel/clang-6:* )
 	build-manual? (
 		app-doc/doxygen
 		$(python_gen_cond_dep '
@@ -74,6 +74,7 @@ REQUIRED_USE="
 	doc? ( !build-manual )
 	cuda? ( single-precision )
 	cuda? ( !opencl )
+	clang-cuda? ( clang cuda )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
 
@@ -115,6 +116,19 @@ src_prepare() {
 
 	xdg_environment_reset #591952
 
+	# we can use clang as default
+	if use clang && ! tc-is-clang ; then
+		export CC=${CHOST}-clang
+		export CXX=${CHOST}-clang++
+	else
+		tc-export CXX CC
+	fi
+	# clang-cuda need to filter mfpmath
+	if use clang-cuda ; then
+		filter-mfpmath sse
+		filter-mfpmath i386
+	fi
+
 	cmake_src_prepare
 
 	use cuda && cuda_src_prepare
@@ -232,10 +246,11 @@ src_configure() {
 		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
 		local gpu=( "-DGMX_GPU=OFF" )
 		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
+		[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
 		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}
-			-DGMX_MPI=OFF
+			-DGMX_MPI=$(usex mpi)
 			-DGMX_THREAD_MPI=$(usex threads)
 			-DGMXAPI=$(usex gmxapi)
 			-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
@@ -248,25 +263,6 @@ src_configure() {
 		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
 		[[ ${CHOST} != *-darwin* ]] || \
 		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
-		use mpi || continue
-		einfo "Configuring for ${x} precision with mpi"
-		mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_THREAD_MPI=OFF
-			-DGMX_MPI=ON
-			-DGMX_OPENMM=OFF
-			-DGMXAPI=OFF
-			"${opencl[@]}"
-			"${cuda[@]}"
-			-DGMX_BUILD_MDRUN_ONLY=ON
-			-DBUILD_SHARED_LIBS=OFF
-			-DGMX_BUILD_MANUAL=OFF
-			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
-			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
-			)
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
 	done
 }
 
@@ -286,10 +282,6 @@ src_compile() {
 			BUILD_DIR="${WORKDIR}/${P}_${x}"\
 				cmake_src_compile manual
 		fi
-		use mpi || continue
-		einfo "Compiling for ${x} precision with mpi"
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
-			cmake_src_compile
 	done
 }
 
@@ -317,10 +309,6 @@ src_install() {
 				newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf"
 			fi
 		fi
-
-		use mpi || continue
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
-			cmake_src_install
 	done
 
 	if use tng; then
@@ -341,9 +329,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
index 8b7107ecad96..655c647a73dd 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=8
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-PYTHON_COMPAT=( python3_{8,9,10} )
+PYTHON_COMPAT=( python3_{8..10} )
 
 DISTUTILS_USE_SETUPTOOLS=no
 DISTUTILS_SINGLE_IMPL=1
@@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi
 
 CDEPEND="
 	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] )
 	opencl? ( virtual/opencl )
 	fftw? ( sci-libs/fftw:3.0= )
 	hwloc? ( sys-apps/hwloc:= )
@@ -51,7 +51,6 @@ CDEPEND="
 	sci-libs/lmfit:=
 	>=dev-cpp/muParser-2.3:=
 	${PYTHON_DEPS}
-	!sci-chemistry/gmxapi
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
@@ -235,7 +234,7 @@ src_configure() {
 		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}
-			-DGMX_MPI=OFF
+			-DGMX_MPI=$(usex mpi)
 			-DGMX_THREAD_MPI=$(usex threads)
 			-DGMXAPI=$(usex gmxapi)
 			-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
@@ -248,25 +247,6 @@ src_configure() {
 		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
 		[[ ${CHOST} != *-darwin* ]] || \
 		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
-		use mpi || continue
-		einfo "Configuring for ${x} precision with mpi"
-		mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_THREAD_MPI=OFF
-			-DGMX_MPI=ON
-			-DGMX_OPENMM=OFF
-			-DGMXAPI=OFF
-			"${opencl[@]}"
-			"${cuda[@]}"
-			-DGMX_BUILD_MDRUN_ONLY=ON
-			-DBUILD_SHARED_LIBS=OFF
-			-DGMX_BUILD_MANUAL=OFF
-			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
-			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
-			)
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
 	done
 }
 
@@ -286,10 +266,6 @@ src_compile() {
 			BUILD_DIR="${WORKDIR}/${P}_${x}"\
 				cmake_src_compile manual
 		fi
-		use mpi || continue
-		einfo "Compiling for ${x} precision with mpi"
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
-			cmake_src_compile
 	done
 }
 
@@ -317,10 +293,6 @@ src_install() {
 				newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf"
 			fi
 		fi
-
-		use mpi || continue
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
-			cmake_src_install
 	done
 
 	if use tng; then
@@ -341,9 +313,8 @@ src_install() {
 
 pkg_postinst() {
 	einfo
-	einfo  "Please read and cite:"
-	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
-	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo  "Please read and cite gromacs related papers from list:"
+	einfo  "https://www.gromacs.org/Gromacs_papers"
 	einfo
 	readme.gentoo_print_elog
 }
diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
index 0b64bbe8abdd..44ddb19d1d9d 100644
--- a/sci-chemistry/gromacs/metadata.xml
+++ b/sci-chemistry/gromacs/metadata.xml
@@ -11,6 +11,8 @@
 	</maintainer>
 	<use>
 		<flag name="build-manual">Build manual instead of downloading it</flag>
+		<flag name="clang">Build gromacs with Clang instead of default compiler</flag>
+		<flag name="clang-cuda">Use clang for cuda units compilation</flag>
 		<flag name="cuda">Enable cuda non-bonded kernels</flag>
 		<flag name="double-precision">More precise calculations at the expense of speed</flag>
 		<flag name="gmxapi">Add support for gmxapi library</flag>
diff --git a/sci-chemistry/molden/Manifest b/sci-chemistry/molden/Manifest
index 7ca2db01b867..68c6ed0731c0 100644
--- a/sci-chemistry/molden/Manifest
+++ b/sci-chemistry/molden/Manifest
@@ -3,6 +3,9 @@ AUX molden-4.8-ldflags.patch 866 BLAKE2B ba4e859d0706e17e926b3f55ed03bac5d50dcb0
 AUX molden-5.0-ambfor.patch 523 BLAKE2B 1443a26ff5fbaab3092a6df6a5ab0d514547d59788030ea1c761b8867cf042ff53f6382b85c7aa5383a85504c99e625e9e9c13cd96e1c52a2e05347286be474a SHA512 f531d3bd50374bf658e710f2e4b649559503b378ab663f03cd9259b9105b6c25eab61318bb3d02814425ecb596802569aa3281741d611d4e1c8fc4da771fd481
 AUX molden-5.0-overflow.patch 341 BLAKE2B c7285c87c0741ecf6bce3bad89883ed6e7720cb72a479c9bea7ad8a1dabcc1ae8894f6811e2d537555a00cb9138a7b579dee631221efb3a721b77b446abcb82d SHA512 342b7531179b8a3c3aedff085022d972bd795d2c56ebf4b49fce5ff60e6cc9ea48ed18258af53042ad72aae400f694aec9692bc0b1abfa960bc100ee02f57981
 AUX molden-5.5-gcc8.patch 328 BLAKE2B e098e680a5b75ff09fbaecf44609055584b0f1c49edc0ea16b81dbff68b06883dc6317340b3dc6b26836958d1f561b3aed383964f7c65126079f74b3023f96dd SHA512 cc1a8c08b9081ff138aedda11887295f0eb31b97174ce45bffae8e563318388035948775f03d39823280103ea522a20939b6294e3d3721e599e6790e4a5695e2
+AUX molden-6.9-ldflags.patch 3244 BLAKE2B d5ddd71bade94310d9aaebb71c49dd138af46abbf65069920cfdc3b204cdb7fe21ce049bed90faeaf23da3ec5b9a1121bcab97d012e9ff8af9abdf5619953299 SHA512 2a8235c1bd07aff5ce9fb79d5a6b09353c63bb9fc157d7fe1ada397e567018f3052286a93a04df13573f2e561a6c1e302ee91822338c024e70654ce7dec488bd
 DIST molden5.5.tar.gz 4934764 BLAKE2B 6ce71f928ed9aacf8fe9830c4c36a675f81d63e97d08e96519ff74d172540ae0a9af25ca966d6c02cdcbbc43633a0ef80be9d31ef98a80d59a8e1a13374c2f51 SHA512 45269d2c7a52b3b2bf4fdb5f4ca3912637b3414ff9dfcd0d4f23815b3dcf7a53ffee717420d4fbf286b71c972539e756a440f5e37b7b7325ab312c25fc6c47b0
+DIST molden6.9.tar.gz 8536291 BLAKE2B f50fd9c6303d215f3b1ea73136a8ecada07102a33cfc5831c412341731d00bd166f59bc260615d4a96c59d50a6a308087f02b637f8a8d36bf19f256ac407ba72 SHA512 dbb4a602f2957d0b1d5afb8748fb8ad012a41fb0dfa816b78e4d2748ea78ee39251846a549fce4b276641d4838a336ecd9cf02b92fcf9739adeb25bb550656ec
 EBUILD molden-5.5.ebuild 1735 BLAKE2B bc176723397f3d0f6f6fe35247c065f333e718be7eaa3ed04487bc9138dca53d6c01653fb99dee79f3098a2aeff5b41427171aa75bc4dc534175fb8e59a3934a SHA512 d4c537301b603b410fbb9637bf97a2f912765545e497bb850335a8d1013d71b394ff12a25bfce5a4293b830f46beaa75597df51ad06bcadb8ea63bf6b57ba6f1
+EBUILD molden-6.9.ebuild 1675 BLAKE2B 49fa0a45fc3c33b7e10d5cfec661186f2e556e8849036710b4d85be0f32e4dbebac405ae6c4cb6ac21b23d7fbcb88a02f130ba6c9820ff9739afc0d8b183d20b SHA512 cfdfb33cae8c1deb203b13f0d9ab2b2e639e46004faf0a1725073913b158e77cdc846eb6c2317e4cb42a57d3375a8d64b962d3b25de6ecd4649083843ebbae31
 MISC metadata.xml 272 BLAKE2B 531e98b72776bbe9126811b70943add0f6f43141b01cb75b17ac2c8d1cfb6a9b349022fd411894d2b8eeb0612a73db10aed4ba71f9624bd6dbd172a05fca2c76 SHA512 04f5575703aaaa95e575460ae3de428d3da173b3b741ab52b4aad31e381fef78b325f49f99622ec26a65024437759ea013fc525bd63ee553003c71afcc40d10c
diff --git a/sci-chemistry/molden/files/molden-6.9-ldflags.patch b/sci-chemistry/molden/files/molden-6.9-ldflags.patch
new file mode 100644
index 000000000000..9e8258aeacd7
--- /dev/null
+++ b/sci-chemistry/molden/files/molden-6.9-ldflags.patch
@@ -0,0 +1,87 @@
+diff --git a/makefile b/makefile
+index f71a20df..564f9f4e 100644
+--- a/makefile
++++ b/makefile
+@@ -299,11 +299,11 @@ src/xwin.o:	src/xwin.c src/rots.h
+ src/xwingl.o:	src/xwin.c src/rots.h
+ 
+ molden:	$(OBJS) src/mpdum.o src/xwin.o 
+-	$(LDR) -o molden $(OBJS) src/mpdum.o src/xwin.o $(LIBS)
++	$(LDR) $(LDFLAGS) -o molden $(OBJS) src/mpdum.o src/xwin.o $(LIBS)
+ 	mv molden bin/molden
+ 
+ gmolden:	$(OBJS) src/mpdum.o src/xwingl.o 
+-	$(LDR) -fno-builtin -o gmolden $(OBJS) src/mpdum.o src/xwingl.o $(LIBSG)
++	$(LDR) $(LDFLAGS) -fno-builtin -o gmolden $(OBJS) src/mpdum.o src/xwingl.o $(LIBSG)
+ 	mv gmolden bin/gmolden
+ 
+ ambfor/ambfor:	src/ambfor/*.f src/ambfor/*.c
+@@ -322,14 +322,14 @@ surf/surf:	src/surf/*.h src/surf/*.c
+ # noxwin will not work as long as the old ocglbck calls arent in dummys
+ 
+ noxwin:	$(OBJS) $(DOBJ) src/mpdum.o
+-	$(LDR) -o molden $(OBJS) $(DOBJ) src/mpdum.o -lm
++	$(LDR) $(LDFLAGS) -o molden $(OBJS) $(DOBJ) src/mpdum.o -lm
+ 	mv molden bin/molden.noxwin
+ 
+ # This version allows the fitting of multipole moments to the electrostatic
+ # pontential
+ 
+ molden.mpfit:	$(OBJS) src/mpolefit.o src/xwinmp.o
+-	$(LDR) -o molden $(OBJS) src/mpolefit.o src/xwinmp.o $(LIBS)
++	$(LDR) $(LDFLAGS) -o molden $(OBJS) src/mpolefit.o src/xwinmp.o $(LIBS)
+ 	mv molden bin/molden.mpfit
+ 
+ src/xwinmp.o:	src/xwin.c
+@@ -340,18 +340,18 @@ src/xwingl.o:	src/xwin.c
+ 	$(CC) $(CFLAGS) -DDOGL -c src/xwin.c -o src/xwingl.o
+ 
+ unmullik:	src/unmullik.o
+-	$(LDR) -o bin/unmullik src/unmullik.o
++	$(LDR) $(LDFLAGS) -o bin/unmullik src/unmullik.o
+ 
+ # short_wrl removes redundant vertices from molden's VRML2 files
+ # with the courtesy of Andreas Klamt of COSMOSlogic
+ #
+ short_wrl:	src/short_wrl.o
+-	$(LDR) -o bin/short_wrl src/short_wrl.o
++	$(LDR) $(LDFLAGS) -o bin/short_wrl src/short_wrl.o
+ 
+ # conversion of CADPAC output to molden format
+ 
+ cad2mol:	src/cad2mol.o
+-	$(LDR) -o bin/cad2mol src/cad2mol.o
++	$(LDR) $(LDFLAGS) -o bin/cad2mol src/cad2mol.o
+ 
+ clean:
+ 	rm -f src/$(OBJS) src/mpdum.o src/xwin.o src/xwingl.o bin/molden bin/gmolden bin/ambfor bin/ambmd bin/surf src/ambfor/*.o src/surf/*.o
+diff --git a/src/ambfor/makefile b/src/ambfor/makefile
+index 9938527e..5de7c65e 100644
+--- a/src/ambfor/makefile
++++ b/src/ambfor/makefile
+@@ -50,10 +50,10 @@ mpi:	FFLAGS = -c -g -ffast-math -funroll-loops -O3
+ mpi:	ambfor.mpi ambmd.mpi
+ 
+ ambfor:	ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS)
+-	$(LDR) -o ambfor ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS) $(LIBS)
++	$(LDR) $(LDFLAGS) -o ambfor ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS) $(LIBS)
+ 
+ ambmd:	md.o verlet.o qvdw.o allocmd.o $(OBJS)
+-	$(LDR) -o ambmd md.o verlet.o qvdw.o allocmd.o $(OBJS) $(LIBS)
++	$(LDR) $(LDFLAGS) -o ambmd md.o verlet.o qvdw.o allocmd.o $(OBJS) $(LIBS)
+ 
+ ambfor.o:	ambfor.f
+ 	${FC} -c -g -ffast-math -funroll-loops -o ambfor.o ambfor.f
+diff --git a/src/surf/Makefile b/src/surf/Makefile
+index 54b7af8e..f216c9eb 100644
+--- a/src/surf/Makefile
++++ b/src/surf/Makefile
+@@ -25,7 +25,7 @@ OBJS        = surf.o io.o compute.o dual.o utils.o lp.o chull.o tessel_cases.o \
+ 
+ # make objects
+ surf: $(OBJS) Makefile 
+-	$(CC) $(CFLAGS) $(OBJS) -o surf $(LINCLUDE)
++	$(CC) $(CFLAGS) $(OBJS) -o surf $(LINCLUDE) $(LDFLAGS)
+ 
+ lint:
+ 	lint $(INCLUDE) $(SRCS)
diff --git a/sci-chemistry/molden/molden-6.9.ebuild b/sci-chemistry/molden/molden-6.9.ebuild
new file mode 100644
index 000000000000..df6e76dbfe75
--- /dev/null
+++ b/sci-chemistry/molden/molden-6.9.ebuild
@@ -0,0 +1,81 @@
+# Copyright 1999-2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+inherit desktop fortran-2 flag-o-matic toolchain-funcs
+
+MY_P="${PN}${PV}"
+
+DESCRIPTION="Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac"
+HOMEPAGE="https://www.theochem.ru.nl/molden/"
+SRC_URI="ftp://ftp.science.ru.nl/pub/Molden/${MY_P}.tar.gz"
+S="${WORKDIR}/${MY_P}"
+
+LICENSE="MOLDEN"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="opengl"
+
+RDEPEND="
+	x11-libs/libXmu
+	opengl? (
+		media-libs/freeglut
+		virtual/opengl
+		virtual/glu
+	)
+"
+DEPEND="${RDEPEND}
+	x11-misc/gccmakedep
+	app-editors/vim"
+	# vim provides ex, which the build system uses (surf/Makefile, at least)
+
+PATCHES=(
+	"${FILESDIR}/${P}-ldflags.patch"
+)
+
+src_prepare() {
+	default
+	sed \
+		-e 's:makedepend:gccmakedep:g' \
+		-i src/surf/Makefile || die
+	sed 's:shell g77:shell $(FC):g' -i makefile || die
+}
+
+src_compile() {
+	local args=()
+
+	# Use -mieee on alpha, according to the Makefile
+	use alpha && append-flags -mieee
+
+	# GCC 10 workaround
+	# bug #724556
+	append-fflags $(test-flags-FC -fallow-argument-mismatch)
+
+	args=(
+		CC="$(tc-getCC) ${CFLAGS}"
+		FC="$(tc-getFC)"
+		LDR="$(tc-getFC)"
+		FFLAGS="${FFLAGS}"
+	)
+
+	einfo "Building Molden..."
+	emake -j1 molden ambfor/ambfor ambfor/ambmd surf/surf "${args[@]}"
+	if use opengl ; then
+		einfo "Building Molden OpenGL helper..."
+		emake -j1 "${args[@]}" gmolden
+	fi
+}
+
+src_install() {
+	dobin bin/molden bin/ambfor bin/ambmd bin/surf
+	if use opengl; then
+		dobin bin/gmolden
+		doicon -s 64 haux/gmolden.png
+		make_desktop_entry gmolden MOLDEN gmolden
+	fi
+
+	dodoc HISTORY README REGISTER
+	cd doc || die
+	uncompress * && dodoc *
+}
diff --git a/sci-chemistry/molscript/Manifest b/sci-chemistry/molscript/Manifest
deleted file mode 100644
index 38fb983d7b3e..000000000000
--- a/sci-chemistry/molscript/Manifest
+++ /dev/null
@@ -1,8 +0,0 @@
-AUX 2.1.2-ldflags.patch 818 BLAKE2B f36003fd8ac6a9c921dba8cac94612f1a7226361d4e3acb9903fd940d2e92729f4b9ed6d82890135185362f0ce2d417f1b836a11fed764d3db12709081e1bf77 SHA512 0e14bbf2869357e19360a977941995f8610cf2c5c4fe272a30480725350705f4d8dfa83541b1eca441c78079ca926a6449d488854d3b6b7ee1c84e644d6c023a
-AUX 2.1.2-libpng15.patch 536 BLAKE2B 80cc7e5b6a82c6460d666e2f9dd3e7682ac00377fac15281888890aa1d79d98429a9a77b5bd57c033186fd368593cd3fca88dbfe32b6e9fb01e97bdff8c00287 SHA512 29f929401478beb652e04ca2b043b8dd10497251c7fd7d6668479269f06791f1419db37f0535c173ec6e29cbeb44da26d68b3413593517641d6fe9ae63090f72
-AUX 2.1.2-prll.patch 409 BLAKE2B 83eefcd062c9904a06a69ccafa9da14578f102af96ad1b3b61340223c78a2d744ebc5325db43a9181a9d81a3f3271fd97d45f1b2f48d716e69f5055dda1a2e1c SHA512 16b8566212cf06454a466678db61c2377c6080e8c72cd6e841b104f70f105fefa5d128ef96cb679f583a413d1d285a8f369dd2e757be347883d7e3e99bf88606
-AUX fix-makefile-shared.patch 2051 BLAKE2B 145edf9dc11ee0f59325fcc3e2f981de03aeaa582bea06ca80406cc88ce38971590b687aa9dd40b37fb8edd07c9b30a0f81aa20ab38dcdb02378a407ba068878 SHA512 0c12bd5aea0a6175b7647ed61ae139113329058c42cfb56105ee35af35bdab9f61adfe635a1c3322dbff00ddfcee06383bbd6bd048cc7ded1961f3997a527358
-AUX glutbitmap.h 845 BLAKE2B e5c5a6fed84021a35e132301c06efa9b877fc475a1230a58c93e9e24fb0b220cea1bcb68d411ed17897877dd3b9c4e3d6a1646906b0f09819449e6321e8f108a SHA512 a11e8c23472ed8950c8b56fdfd57ddd9c6539f427437ab26a2d3561ad388ca24a36029dee9ff6b8af759eeadf89fbd45dd10279d8089e6978eec07858624c7da
-DIST molscript-2.1.2.tar.gz 412497 BLAKE2B ca28cf90cfbd1314351abd0c32e4a4012f2f6f178537e12918942f3c5e21e6875d045d46d76e645b4e9982d6d0784029b3d26eb17bb65aa486ecbea70842d9b4 SHA512 0f82936da3123770c0fdb703094dbb5289cc39e9f9ffd034d8dba563f8d615788f67040d38158ac2f203b480c5838a7d8e71ca07bc5098181c1e3cfea26703a4
-EBUILD molscript-2.1.2-r2.ebuild 1402 BLAKE2B 01e6bf7bf6b448ebb98c1ff3aa6d7efd58394c21d8091ec8f9696d618d8922d339b48df9f3969bf7b5d8026add28971d66a1442d958962957d67e16dd9f4012f SHA512 665a24745db7cfba2ed95bcc272430105a50ead3c4711cf3595f7b1f66bdcc08db51c7fb7ebdd54c6fb73ed223a75a613475d930a23b8bd5c3dc5dc95a657358
-MISC metadata.xml 272 BLAKE2B 531e98b72776bbe9126811b70943add0f6f43141b01cb75b17ac2c8d1cfb6a9b349022fd411894d2b8eeb0612a73db10aed4ba71f9624bd6dbd172a05fca2c76 SHA512 04f5575703aaaa95e575460ae3de428d3da173b3b741ab52b4aad31e381fef78b325f49f99622ec26a65024437759ea013fc525bd63ee553003c71afcc40d10c
diff --git a/sci-chemistry/molscript/files/2.1.2-ldflags.patch b/sci-chemistry/molscript/files/2.1.2-ldflags.patch
deleted file mode 100644
index 8867bc10a6b5..000000000000
--- a/sci-chemistry/molscript/files/2.1.2-ldflags.patch
+++ /dev/null
@@ -1,22 +0,0 @@
-diff --git a/Makefile.complete b/Makefile.complete
-index 4ad535a..b565266 100644
---- a/Makefile.complete
-+++ b/Makefile.complete
-@@ -91,7 +91,7 @@ clean:
- 
- #------------------------------------------------------------
- molscript: $(OBJ) clib/clib.a
--	$(CC) -o molscript $(COPT) $(OBJ) $(YLIB) clib/clib.a \
-+	$(CC) $(LDFLAGS) -o molscript $(COPT) $(OBJ) $(YLIB) clib/clib.a \
-               $(GLUTLINK) $(JPEGLINK) $(PNGLINK) $(GIFLINK) $(ZLIBLINK) -lm
- 
- molscript.tab.o: molscript.tab.c molscript.tab.h
-@@ -147,7 +147,7 @@ gif_img.o: gif_img.c gif_img.h global.h graphics.h image.h opengl.h
- 
- #------------------------------------------------------------
- molauto: molauto.o clib/clib.a
--	$(CC) -o molauto molauto.o clib/clib.a -lm
-+	$(CC) $(LDFLAGS) -o molauto molauto.o clib/clib.a -lm
- 
- molauto.o: molauto.c
- 
diff --git a/sci-chemistry/molscript/files/2.1.2-libpng15.patch b/sci-chemistry/molscript/files/2.1.2-libpng15.patch
deleted file mode 100644
index 9ed1b85909e8..000000000000
--- a/sci-chemistry/molscript/files/2.1.2-libpng15.patch
+++ /dev/null
@@ -1,19 +0,0 @@
---- png_img.c
-+++ png_img.c
-@@ -18,6 +18,7 @@
- 
- #include <GL/gl.h>
- 
-+#include <zlib.h>
- #include <png.h>
- 
- #include "clib/str_utils.h"
-@@ -69,7 +70,7 @@
-   info_ptr = png_create_info_struct (png_ptr);
-   if (info_ptr == NULL)
-     yyerror ("png_img: could not create PNG info structure");
--  if (setjmp (png_ptr->jmpbuf)) yyerror ("png_img: could not setjmp");
-+  if (setjmp (png_jmpbuf(png_ptr))) yyerror ("png_img: could not setjmp");
- 
-   png_init_io (png_ptr, outfile);
-   png_set_compression_level (png_ptr, compression_level);
diff --git a/sci-chemistry/molscript/files/2.1.2-prll.patch b/sci-chemistry/molscript/files/2.1.2-prll.patch
deleted file mode 100644
index e4c972a10533..000000000000
--- a/sci-chemistry/molscript/files/2.1.2-prll.patch
+++ /dev/null
@@ -1,10 +0,0 @@
-diff --git a/Makefile.complete b/Makefile.complete
-index 92ef20a..e3f68e3 100644
---- a/Makefile.complete
-+++ b/Makefile.complete
-@@ -153,4 +153,4 @@ molauto.o: molauto.c
- 
- #------------------------------------------------------------
- clib/clib.a:
--	cd clib; make clib.a CFLAGS="-I. $(CFLAGS)" OPENGLCLIBOBJ="$(OPENGLCLIBOBJ)"
-+	$(MAKE) -C clib clib.a CFLAGS="-I. $(CFLAGS)" OPENGLCLIBOBJ="$(OPENGLCLIBOBJ)"
diff --git a/sci-chemistry/molscript/files/fix-makefile-shared.patch b/sci-chemistry/molscript/files/fix-makefile-shared.patch
deleted file mode 100644
index a9947a61a665..000000000000
--- a/sci-chemistry/molscript/files/fix-makefile-shared.patch
+++ /dev/null
@@ -1,62 +0,0 @@
-diff -urN molscript-2.1.2.orig/Makefile.complete molscript-2.1.2/Makefile.complete
---- molscript-2.1.2.orig/Makefile.complete	1998-11-25 01:04:39.000000000 -0800
-+++ molscript-2.1.2/Makefile.complete	2005-11-21 12:28:06.000000000 -0800
-@@ -23,9 +23,9 @@
- 
- # OpenGL and GLUT for X (UNIX).
- # Must be modified for Windows 95/NT. <---
--GLUTDIR = $(FREEWAREDIR)/glut
--GLUTLINK = $(GLUTDIR)/lib/glut/libglut.a -lGLU -lGL -lXmu -lXext -lX11
--OPENGLFLAG = -DOPENGL_SUPPORT -I$(GLUTDIR)/include
-+GLUTDIR = $(FREEWAREDIR)
-+GLUTLINK = -lglut -lGLU -lGL -lXmu -lXext -lX11
-+OPENGLFLAG = -DOPENGL_SUPPORT -I$(GLUTDIR)/include/GL
- OPENGLOBJ = opengl.o
- OPENGLCLIBOBJ = ogl_utils.o ogl_body.o ogl_bitmap_character.o
- 
-@@ -35,25 +35,25 @@
- 
- # JPEG image file format; requires the JPEG library.
- # Comment out these lines if the JPEG library is not available. <---
--JPEGDIR = $(FREEWAREDIR)/jpeg
--JPEGLINK = $(JPEGDIR)/libjpeg.a
--JPEGFLAG = -DJPEG_SUPPORT -I$(JPEGDIR)
-+JPEGDIR = $(FREEWAREDIR)
-+JPEGLINK = -ljpeg
-+JPEGFLAG = -DJPEG_SUPPORT
- JPEGOBJ = jpeg_img.o
- 
- # PNG image file format; requires the PNG library and the zlib library.
- # Comment out these lines if the PNG and zlib libraries are not available. <---
--ZLIBDIR = $(FREEWAREDIR)/zlib
--ZLIBLINK = $(ZLIBDIR)/libz.a
--PNGDIR = $(FREEWAREDIR)/libpng
--PNGLINK = $(PNGDIR)/libpng.a
--PNGFLAG = -DPNG_SUPPORT -I$(PNGDIR) -I$(ZLIBDIR)
-+ZLIBDIR = $(FREEWAREDIR)
-+ZLIBLINK = -lz
-+PNGDIR = $(FREEWAREDIR)
-+PNGLINK = -lpng
-+PNGFLAG = -DPNG_SUPPORT
- PNGOBJ = png_img.o
- 
- # GIF image file format; requires the gd 1.3 library.
- # Comment out these lines if the gd 1.3 library is not available. <---
--GIFDIR = $(FREEWAREDIR)/gd
--GIFLINK = $(GIFDIR)/libgd.a
--GIFFLAG = -DGIF_SUPPORT -I$(GIFDIR)
-+GIFDIR = $(FREEWAREDIR)
-+GIFLINK = -lgd
-+GIFFLAG = -DGIF_SUPPORT
- GIFOBJ = gif_img.o
- 
- # SGI IRIX's C compiler.
-@@ -62,7 +62,7 @@
- COPT = -O1
- #  Correctness flags:
- #CCHECK = -ansi -fullwarn -g -DSELECT_DEBUG
--CCHECK = -ansi -fullwarn
-+CCHECK = -ansi
- #CCHECK = -ansi -fullwarn -DNDEBUG
- 
- # General cc compile flags.
diff --git a/sci-chemistry/molscript/files/glutbitmap.h b/sci-chemistry/molscript/files/glutbitmap.h
deleted file mode 100644
index 9584bb129daa..000000000000
--- a/sci-chemistry/molscript/files/glutbitmap.h
+++ /dev/null
@@ -1,32 +0,0 @@
-#ifndef __glutbitmap_h__
-#define __glutbitmap_h__
-
-/* Copyright (c) Mark J. Kilgard, 1994, 1998. */
-
-/* This program is freely distributable without licensing fees 
-   and is provided without guarantee or warrantee expressed or 
-   implied. This program is -not- in the public domain. */
-
-#define GLUT_NO_LIB_PRAGMA  /* Avoid auto library linking when building
-                               the GLUT library itself. */
-#include <GL/glut.h>
-
-typedef struct {
-  const GLsizei width;
-  const GLsizei height;
-  const GLfloat xorig;
-  const GLfloat yorig;
-  const GLfloat advance;
-  const GLubyte *bitmap;
-} BitmapCharRec, *BitmapCharPtr;
-
-typedef struct {
-  const char *name;
-  const int num_chars;
-  const int first;
-  const BitmapCharRec * const *ch;
-} BitmapFontRec, *BitmapFontPtr;
-
-typedef void *GLUTbitmapFont;
-
-#endif /* __glutbitmap_h__ */
diff --git a/sci-chemistry/molscript/metadata.xml b/sci-chemistry/molscript/metadata.xml
deleted file mode 100644
index e490bcb8aa87..000000000000
--- a/sci-chemistry/molscript/metadata.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "https://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
-  <maintainer type="project">
-    <email>sci-chemistry@gentoo.org</email>
-    <name>Gentoo Chemistry Project</name>
-  </maintainer>
-</pkgmetadata>
diff --git a/sci-chemistry/molscript/molscript-2.1.2-r2.ebuild b/sci-chemistry/molscript/molscript-2.1.2-r2.ebuild
deleted file mode 100644
index eb7145817875..000000000000
--- a/sci-chemistry/molscript/molscript-2.1.2-r2.ebuild
+++ /dev/null
@@ -1,67 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-inherit epatch toolchain-funcs
-
-DESCRIPTION="Display 3D molecules (e.g., proteins) in schematic and detailed representations"
-HOMEPAGE="http://www.avatar.se/molscript/"
-SRC_URI="${P}.tar.gz"
-
-LICENSE="glut molscript"
-SLOT="0"
-KEYWORDS="amd64 ~ppc x86 ~amd64-linux ~x86-linux"
-IUSE=""
-
-DEPEND="
-	media-libs/freeglut
-	media-libs/gd:2=
-	media-libs/libpng:0=
-	virtual/jpeg:0=
-	|| (
-		x11-libs/libXmu
-		x11-libs/libXext
-		x11-libs/libX11
-		)"
-RDEPEND="${DEPEND}"
-
-RESTRICT="fetch"
-
-pkg_nofetch() {
-	elog "Please visit ${HOMEPAGE}"
-	elog "and get ${A}."
-	elog "Place it into your DISTDIR directory."
-}
-
-src_prepare() {
-	epatch \
-		"${FILESDIR}"/fix-makefile-shared.patch \
-		"${FILESDIR}"/${PV}-ldflags.patch \
-		"${FILESDIR}"/${PV}-prll.patch \
-		"${FILESDIR}"/${PV}-libpng15.patch
-
-	# Provide glutbitmap.h, because freeglut doesn't have it
-	cp "${FILESDIR}"/glutbitmap.h "${S}"/clib/ || die
-
-	# Stop an incredibly hacky include
-	sed \
-		-e 's:<../lib/glut/glutbitmap.h>:"glutbitmap.h":g' \
-		-i "${S}"/clib/ogl_bitmap_character.c || die
-}
-
-src_compile() {
-	# Prefix of programs it links with
-	export FREEWAREDIR="${EPREFIX}/usr"
-
-	ln -s Makefile.complete Makefile || die
-
-	emake \
-		CC="$(tc-getCC)" \
-		COPT="${CFLAGS}"
-}
-
-src_install() {
-	dobin molscript molauto
-	dohtml "${S}"/doc/*.html
-}
diff --git a/sci-chemistry/molsketch/Manifest b/sci-chemistry/molsketch/Manifest
index e3e572d45fda..4bb9f63aef0d 100644
--- a/sci-chemistry/molsketch/Manifest
+++ b/sci-chemistry/molsketch/Manifest
@@ -1,5 +1,7 @@
 AUX molsketch-0.3.0-_DEFAULT_SOURCE.patch 661 BLAKE2B 48e877f41de2b27d1c6bbdac34d68893b58bf22e3d2ca8fa3e777f950f6906b100471b0a1287205e65bb5e97e9b3bd40b64377f513750ec039ebffdddbd0ea22 SHA512 9fd409ca55d5df0c61e84d3d9941f4855b7dcd32fd7521f24204570858dc6205c70ca4c645c5eee31bdc446a315e02081fa947677a4f22addce16ec4dad64c10
 AUX molsketch-0.4.1-more-quotes.patch 478 BLAKE2B 857f6a6f2514a4322f2a178aed0232f6f18d06831fea72ac8bbfa2cb806cdb2f73f2daeb4e9b8326be9dbd96518047c24f2721c3509d1551d90cfa80ca0105a8 SHA512 015344abb4aaa7f214e4e8a7eebe1a7a8f4d43b8a76a9c5f984fc4c5cf8da450430330543fe69d481ceec25c5a59ee332439654fd4ce82ce080aa4883cc1d113
 DIST Molsketch-0.4.1-src.tar.gz 1499842 BLAKE2B 22584f012e838037f9e23c16da6c63984604002884d279b2b6012d80eb08af9ee18b4d364fa29327572854fccad34840f97413b29b487cfbeb6496a2a8003d17 SHA512 263b088c2b8d01c1f13802b18aea6f6784580fe1a806de45b0e1ecd9f29024350e01a611bdeed1891938acc733a42746203d345d3be13ebaf4c309413e86bf26
+DIST Molsketch-0.7.2-src.tar.gz 1907992 BLAKE2B 6bd099d963f352e66f73741273e9dee17f2fb299aec32b053ca39aa731a27f6a73093f98a4dbde2b6a97b85015016d1136fa4ead5f564006991b83072009ee6a SHA512 5e06f177ed4e7e8457215e07b623b1d92fa111f696fd7a106b0a6e8c56cc9c7d953fc33e0c0955c19766599d41a82519db95e12c0c49d3e4d3392311af3cc034
 EBUILD molsketch-0.4.1-r1.ebuild 1244 BLAKE2B afd73d8fcbdaa7bad2a61d4df7d7ec8e064eb204d549339328ee077e2dc75bc03d800fa16c2674e50af96f59054d21718f9422020564f7a991df16990cd4b622 SHA512 5aed6b4c27ce78c50e7dd0d12cfd18179d58500ce6c166f86c44d0edaba15e155c27e72acb77be07b7a562059b75e7c1cb03390275075cf03b7d6395b31de9b5
+EBUILD molsketch-0.7.2.ebuild 838 BLAKE2B 628cb8b51841fcf7d35f15a920a1eb07120e84a08b1de02538e97218ea1d497a0bbc3065e4a5097e3c66bfe391ff9411872ed54a4e93c5100207a8f441edce91 SHA512 b747ae529960160d5d8706e44032151533f529d58093277c12e93792270d62e7e4b4c42fbec1c9261605957e812f3a528da78517a9177e425cafbd7f084b3c79
 MISC metadata.xml 610 BLAKE2B f7e80a8160010e450b7808ab92056dc1f514a5cd985c335e853f0a92d1d86a0d5818a8d95c4ac5b26eb68fe67309bf1231f2455b2498209b840eea04a0006c20 SHA512 fc7180beb4202b3fd4cecb9e384fc8617e89e173e92d62bdcb8e2cb68c32ef57802e34a906ea5a7cc216a1f5b52579309a9a944a4307b31de4b2d1f3fcadf846
diff --git a/sci-chemistry/molsketch/molsketch-0.7.2.ebuild b/sci-chemistry/molsketch/molsketch-0.7.2.ebuild
new file mode 100644
index 000000000000..7dee9f3ea943
--- /dev/null
+++ b/sci-chemistry/molsketch/molsketch-0.7.2.ebuild
@@ -0,0 +1,39 @@
+# Copyright 1999-2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+inherit cmake xdg
+
+DESCRIPTION="A drawing tool for 2D molecular structures"
+HOMEPAGE="http://molsketch.sourceforge.net/"
+SRC_URI="mirror://sourceforge/project/${PN}/Molsketch/${P^}-src.tar.gz"
+S="${WORKDIR}/${P^}"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+
+DEPEND="
+	>=sci-chemistry/openbabel-3
+	dev-qt/linguist-tools:5
+	dev-qt/qtcore:5
+	dev-qt/qtgui:5
+	dev-qt/qtnetwork:5
+	dev-qt/qtprintsupport:5
+	dev-qt/qtsvg:5
+	dev-qt/qtwidgets:5
+"
+RDEPEND="${DEPEND}"
+
+PATCHES=(
+	"${FILESDIR}"/${PN}-0.3.0-_DEFAULT_SOURCE.patch
+)
+
+src_configure() {
+	local mycmakeargs=(
+		# fix the doc dir, this is relative to the install dir (i.e. /usr/)
+		-DMSK_INSTALL_DOCS="/share/doc/${PF}"
+	)
+	cmake_src_configure
+}
diff --git a/sci-chemistry/openbabel/Manifest b/sci-chemistry/openbabel/Manifest
index 9b3acc76b6cf..c26e4e5832f4 100644
--- a/sci-chemistry/openbabel/Manifest
+++ b/sci-chemistry/openbabel/Manifest
@@ -1,10 +1,6 @@
-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
-EBUILD openbabel-3.1.1_p20210225.ebuild 7237 BLAKE2B f0825a4ce1a6f2c504d8ea7b308cd5aa65e53be15055f92383e563cb38a5fb504d9bd2bcfd4c4b00e67673b2ca1e6ba85804f9fbd5d33a62ffa0f40369046282 SHA512 dec2f95380a9250941b743bffffca3fd83507137cd21daa87211327cc42ce8e7b77474c6d17b0b67a148832b81b44e1f245277226461c362e6a9809cbc6d5c3c
-EBUILD openbabel-9999.ebuild 7197 BLAKE2B 77bfe052690916bda80ba7d38993f38fb1bff632f27d7d7d352bff6eddabe38cda89fe0f5574a37744091c80e59f1b575fea5a00da9c5a60f594a6c94ea4f9f2 SHA512 79781c3bff2a795c85dc4ca99640ee52c59130ddfd49c8452473fd2cb544991759f3c76f3cb9afa5a9671ee91508706707e9e02d8a95668f544274f315e4be03
+EBUILD openbabel-3.1.1_p20210225.ebuild 7234 BLAKE2B 5ea580096819ba3df0b18fe713d04f7811d6c65016ca18492ee4a1deada357261580e87bae9fca8cf9a9eea8214ca0fd7f7ac22f1272cd8f2577dd88c207a44d SHA512 0323ef9d33b9efe318b59c2de88073c3c30c5d90f470f0e8426f9a7563595e1e5e7446130a72c1a747ea080df7ee9189e473e3fc3a5464b07efd2066ed1dac91
+EBUILD openbabel-9999.ebuild 7196 BLAKE2B 07a467606b08dfa7c4b81cb58b25afc37cb06330e8d0c5012896905a672c206c0690898950d1b9bca35ea5ddc5dc415516341fe5f3c2095db7b91f169b9300b9 SHA512 1c1214ad4eb0ec7128feedb5708f814d3910ab0c6adbdaa19b8e34c11968daa8d92efafa2685b69558f5b884f9c09f27f19d75db26a5e522c357081496f4f378
 MISC metadata.xml 862 BLAKE2B 56a35c050142f5a8939441d6a669986ad58321154f1a46fb78dcf6b861311bbb28d6f49507fff673519396533fbbfb8bf0214aa9dbdf1041ae7497c3287a3eb3 SHA512 7d289c49a91b4ae9a3910c6feb1014fa307ccc01b1e041e1aece7c8f135ac2eb1f5aae562dfd25d17e38d88c5747786a7406d6c09d10f74e80c08691599dec80
diff --git a/sci-chemistry/openbabel/files/openbabel-2.4.1-gcc10.patch b/sci-chemistry/openbabel/files/openbabel-2.4.1-gcc10.patch
deleted file mode 100644
index 88d8c2add64a..000000000000
--- a/sci-chemistry/openbabel/files/openbabel-2.4.1-gcc10.patch
+++ /dev/null
@@ -1,62 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 2e66dd1..ef4f16b 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -1,16 +1,11 @@
- # Please ensure that any changes remain compliant with 2.4.8.
- if(NOT EMBED_OPENBABEL)
--  cmake_minimum_required(VERSION 2.4.8)
-+  cmake_minimum_required(VERSION 2.4.10)
- endif()
- 
- project(openbabel)
- set(CMAKE_MODULE_PATH ${openbabel_SOURCE_DIR}/cmake/modules)
- 
--# Allow loose loop constructs, i.e. no matching in if/else/endif or loops.
--# Note that this is true by default in CMake 2.6.0, but we currently only
--# require CMake 2.4.8 - remove this when the CMake requirement is bumped.
--set(CMAKE_ALLOW_LOOSE_LOOP_CONSTRUCTS 1)
--
- if(COMMAND cmake_policy)
-   cmake_policy(SET CMP0003 NEW)
-   cmake_policy(SET CMP0005 OLD) # add_definitions need updating to set to NEW
-@@ -20,7 +15,6 @@ if(COMMAND cmake_policy)
- endif()
- 
- include (CheckCXXCompilerFlag)
--include (MacroEnsureVersion)
- 
- # Version numbering - should be bumped for each release
- # Note that for "beta" releases, we should start at x.90.0 -- we've
-@@ -238,16 +232,21 @@ check_type_size(clock_t CLOCK_T)
- 
- # Get the GCC version - from KDE4 cmake files
- if(CMAKE_COMPILER_IS_GNUCXX)
--  exec_program(${CMAKE_C_COMPILER} ARGS --version OUTPUT_VARIABLE _gcc_version_info)
--  string(REGEX MATCH "[345]\\.[0-9]\\.[0-9]" _gcc_version "${_gcc_version_info}")
--  # gcc on mac just reports: "gcc (GCC) 3.3 20030304 ..." without the
--  # patch level, handle this here:
--  if (NOT _gcc_version)
--    string (REGEX REPLACE ".*\\(GCC\\).* ([34]\\.[0-9]) .*" "\\1.0" _gcc_version "${_gcc_version_info}")
--  endif ()
--  macro_ensure_version("4.0.0" "${_gcc_version}" GCC_IS_NEWER_THAN_4_0)
--  macro_ensure_version("4.1.0" "${_gcc_version}" GCC_IS_NEWER_THAN_4_1)
--  macro_ensure_version("4.2.0" "${_gcc_version}" GCC_IS_NEWER_THAN_4_2)
-+  if(NOT(${CMAKE_CXX_COMPILER_VERSION} VERSION_LESS 4.0.0))
-+    set(GCC_IS_NEWER_THAN_4_0 TRUE)
-+  else()
-+    set(GCC_IS_NEWER_THAN_4_0 FALSE)
-+  endif()
-+  if(NOT(${CMAKE_CXX_COMPILER_VERSION} VERSION_LESS 4.1.0))
-+    set(GCC_IS_NEWER_THAN_4_1 TRUE)
-+  else()
-+    set(GCC_IS_NEWER_THAN_4_1 FALSE)
-+  endif()
-+  if(NOT(${CMAKE_CXX_COMPILER_VERSION} VERSION_LESS 4.2.0))
-+    set(GCC_IS_NEWER_THAN_4_2 TRUE)
-+  else()
-+    set(GCC_IS_NEWER_THAN_4_2 FALSE)
-+  endif()
- endif()
- 
- if(UNIX)
diff --git a/sci-chemistry/openbabel/files/openbabel-python.cmake b/sci-chemistry/openbabel/files/openbabel-python.cmake
deleted file mode 100644
index 425b4656a9d2..000000000000
--- a/sci-chemistry/openbabel/files/openbabel-python.cmake
+++ /dev/null
@@ -1,104 +0,0 @@
-# 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 ${pybindtests})
-	endif (ENABLE_TESTS)
-endif(PYTHON_BINDINGS)
diff --git a/sci-chemistry/openbabel/openbabel-2.4.1-r2.ebuild b/sci-chemistry/openbabel/openbabel-2.4.1-r2.ebuild
deleted file mode 100644
index 95161d26d6d6..000000000000
--- a/sci-chemistry/openbabel/openbabel-2.4.1-r2.ebuild
+++ /dev/null
@@ -1,101 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-WX_GTK_VER="3.0-gtk3"
-
-inherit cmake-utils desktop optfeature toolchain-funcs wxwidgets
-
-DESCRIPTION="Interconverts file formats used in molecular modeling"
-HOMEPAGE="http://openbabel.org/wiki/Main_Page"
-SRC_URI="
-	mirror://sourceforge/openbabel/${P}.tar.gz
-	https://openbabel.org/docs/dev/_static/babel130.png -> ${PN}.png
-"
-
-# See src/CMakeLists.txt for LIBRARY_VERSION
-SLOT="0/5.0.0"
-LICENSE="GPL-2"
-KEYWORDS="amd64 ~arm x86 ~amd64-linux ~x86-linux ~ppc-macos"
-IUSE="doc openmp test wxwidgets"
-RESTRICT="!test? ( test )"
-
-RDEPEND="
-	dev-cpp/eigen:3
-	dev-libs/libxml2:2
-	sci-libs/inchi
-	sys-libs/zlib
-	wxwidgets? ( x11-libs/wxGTK:${WX_GTK_VER}[X] )
-"
-DEPEND="${RDEPEND}"
-BDEPEND="
-	>=dev-util/cmake-2.4.10
-	doc? ( app-doc/doxygen )
-"
-
-DOCS=( AUTHORS NEWS.md README.md THANKS doc/dioxin.{inc,mol2} doc/README.{dioxin.pov,povray} )
-
-PATCHES=(
-	"${FILESDIR}"/${P}-gcc10.patch
-)
-
-pkg_setup() {
-	if use openmp; then
-		if [[ $(tc-getCC) == *gcc ]] && ! tc-has-openmp; then
-			ewarn "OpenMP is not available in your current selected gcc"
-			die "need openmp capable gcc"
-		fi
-		FORTRAN_NEED_OPENMP=1
-	fi
-}
-
-src_prepare() {
-	sed \
-		-e '/__GNUC__/s:== 4:>= 4:g' \
-		-i include/openbabel/shared_ptr.h || die
-	cmake-utils_src_prepare
-}
-
-src_configure() {
-	use wxwidgets && setup-wxwidgets
-	local mycmakeargs=(
-		-DOPENBABEL_USE_SYSTEM_INCHI=ON
-		-DENABLE_OPENMP=$(usex openmp)
-		-DBUILD_GUI=$(usex wxwidgets)
-	)
-
-	cmake-utils_src_configure
-}
-
-src_install() {
-	docinto html
-	dodoc doc/{*.html,*.png}
-	if use doc ; then
-		docinto html/API
-		dodoc -r doc/API/html/*
-	fi
-
-	make_desktop_entry obgui "Open Babel" "${PN}"
-	doicon "${DISTDIR}/${PN}.png"
-
-	cmake-utils_src_install
-}
-
-src_test() {
-	local mycmakeargs=(
-		-DOPENBABEL_USE_SYSTEM_INCHI=ON
-		-DPYTHON_EXECUTABLE=false
-		-DOPENMP=$(usex openmp)
-		-DBUILD_GUI=$(usex wxwidgets)
-		-DTESTS=$(usex test)
-	)
-
-	cmake-utils_src_configure
-	cmake-utils_src_compile
-	cmake-utils_src_test -E py
-}
-
-pkg_postinst() {
-	optfeature "perl support" sci-chemistry/openbabel-perl
-	optfeature "python support" sci-chemistry/openbabel-python
-}
diff --git a/sci-chemistry/openbabel/openbabel-3.1.1_p20210225.ebuild b/sci-chemistry/openbabel/openbabel-3.1.1_p20210225.ebuild
index 67ac61c1741b..97dfa6e9a236 100644
--- a/sci-chemistry/openbabel/openbabel-3.1.1_p20210225.ebuild
+++ b/sci-chemistry/openbabel/openbabel-3.1.1_p20210225.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=8
@@ -25,7 +25,7 @@ else
 		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"
+	KEYWORDS="amd64 ~arm x86 ~amd64-linux ~x86-linux ~ppc-macos"
 fi
 
 SRC_URI="${SRC_URI}
@@ -181,7 +181,7 @@ src_configure() {
 	)
 
 	if use test; then
-		# Help cmake find the python interpreter when dev-lang/python-exec is built 
+		# Help cmake find the python interpreter when dev-lang/python-exec is built
 		# without native-symlinks support.
 		python_setup
 		mycmakeargs+=( -DPYTHON_EXECUTABLE="${PYTHON}" )
diff --git a/sci-chemistry/openbabel/openbabel-9999.ebuild b/sci-chemistry/openbabel/openbabel-9999.ebuild
index baf793cb651c..2c73801d2362 100644
--- a/sci-chemistry/openbabel/openbabel-9999.ebuild
+++ b/sci-chemistry/openbabel/openbabel-9999.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=8
@@ -181,7 +181,7 @@ src_configure() {
 	)
 
 	if use test; then
-		# Help cmake find the python interpreter when dev-lang/python-exec is built 
+		# Help cmake find the python interpreter when dev-lang/python-exec is built
 		# without native-symlinks support.
 		python_setup
 		mycmakeargs+=( -DPYTHON_EXECUTABLE="${PYTHON}" )
diff --git a/sci-chemistry/pdbcat/Manifest b/sci-chemistry/pdbcat/Manifest
index 59a153f5d9a6..d236b76b694a 100644
--- a/sci-chemistry/pdbcat/Manifest
+++ b/sci-chemistry/pdbcat/Manifest
@@ -1,5 +1,5 @@
 AUX CMakeLists.txt 172 BLAKE2B 465647d1cff64bf52a75f35e9783bf7f9b80f214e0e950edb95598f8cd49dd3c4d4b06e78b73cd3e9b4a6c14ba612e323fedd0fb3decfeb9bfb7f3493f3ab8d9 SHA512 c8aa60098be10a25dcebf4c764e30f886f39a7d95da228d9d7fdcdedf3124ace32307197bbb2901b89ee3a8ce78411e61a4147eb395add65df6583683d3d5277
 AUX pdbcat-1.3-gcc.patch 423 BLAKE2B 513fc1d200eb1abc4103e813f5b8a666c7cbb20d97c7da5381edbe33a75353b6b17659593196ee7be0197ac08546705901f02be77d733bfe68eaae5cdbc0d2fd SHA512 0a4b85ad2a4ec8014829e0c1449aecc90d65b57c4d0062ecd537991219c58c75dce138d901718a790c014d240afa9a063d46db5625d1e1c50727f1b1e468b032
 DIST pdbcat-1.3.tar.gz 12750 BLAKE2B 45a229af85665bcdc82d8407eab69e2a3827988202401a2d1c5201647ececc76d4c5c908e001305fcb12b5dc0f5788989aa3fb87840711c9970db571c3bd263d SHA512 369ac0c4c1d8396eaa0450feb9852d2d75ebd9862a2e403ccd42a2801e924f99c28c5d71c0b66feb4588076a8948b503823d2c75420128dd04d020253f821f4c
-EBUILD pdbcat-1.3.ebuild 590 BLAKE2B 940de99c7bc5eca8d12866afe3eea8300b2635a9b835135583c09ba59c1b2036505f5c48482d1714507a9032957e10498cf81997b989132505f9f94894415be8 SHA512 d9a9734e6df0dd3773fab52b617a1dd6dff2aeaf3110903ba3af5d11644db1b14013371ba020bdae412c311648f72f955c358bd995c2ef2df659984ab6090077
+EBUILD pdbcat-1.3-r1.ebuild 570 BLAKE2B 2718288c6ea56aaea1cbea794235bdcfa7d9a48e649fddf528aa7ed0e3ea5888302bc08d34e7f1d91f9e65ad13a440ec251f1d144bd0d5f8e81a03c7e68f2085 SHA512 c10fc1c109b77f365ce48bcdf1afff0b527d819909648a3b7344177b51d5556efe2af342dd80a9e5ec16c952d0e3121acede649bafa20dbc45fb00743e32baa5
 MISC metadata.xml 1146 BLAKE2B 5111c6f43451b97682372f3cab46e82d8d07411c5ad8da3295aaf4fe36d1303672e4902d0854e9911188a3b44ecb989da39f6650be04633868b7e97783ffea65 SHA512 4c757ff166a83fe0dc2785800de45fea3cb6eb631facff0f87c4ca1c13085eb3984e2f38b2319471169461b01e6260d6f5c87af18e4c407fea35b38899905e99
diff --git a/sci-chemistry/pdbcat/pdbcat-1.3.ebuild b/sci-chemistry/pdbcat/pdbcat-1.3-r1.ebuild
index ccdbd9928160..270e7b98fb36 100644
--- a/sci-chemistry/pdbcat/pdbcat-1.3.ebuild
+++ b/sci-chemistry/pdbcat/pdbcat-1.3-r1.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2017 Gentoo Foundation
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=6
+EAPI=8
 
-inherit cmake-utils
+inherit cmake
 
 DESCRIPTION="Manipulate and process PDB files using tools such as Perl, awk, etc"
 HOMEPAGE="http://www.ks.uiuc.edu/Development/MDTools/pdbcat/"
@@ -12,12 +12,15 @@ SRC_URI="http://www.ks.uiuc.edu/Development/MDTools/${PN}/files/${P}.tar.gz"
 LICENSE="free-noncomm"
 SLOT="0"
 KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
-IUSE=""
 
-PATCHES=( "${FILESDIR}"/${P}-gcc.patch )
+PATCHES=(
+	"${FILESDIR}"/${P}-gcc.patch
+)
+
 DOCS=( README )
 
 src_prepare() {
 	cp "${FILESDIR}"/CMakeLists.txt . || die
-	cmake-utils_src_prepare
+
+	cmake_src_prepare
 }
diff --git a/sci-chemistry/pdbmat/Manifest b/sci-chemistry/pdbmat/Manifest
index d57f17b0d3ea..de4213c342e2 100644
--- a/sci-chemistry/pdbmat/Manifest
+++ b/sci-chemistry/pdbmat/Manifest
@@ -1,4 +1,4 @@
-AUX CMakeLists.txt 414 BLAKE2B bdc6bbe4b5fc80e208dece51e29f3d7b429655d57e0406c5d08fd41b069577574f0cb1b75b406a21aed14479bc7679a386e92a6af66dbdac325291ef6414dbbe SHA512 d539a6cc947cf6f16d634ccc5e2c0f1783f000564cc78c2103c1bcbc8619cb7f0d97a461ffa91ab3fb7d4dbe11102614983456c9bd8597a2f4d9f9a6538185ff
+AUX CMakeLists.txt 457 BLAKE2B 777b9e218731ffe6dc50f32996420703ddbc9778580c4040aafed7ca36192b3b689b6cd9311a9d12ccd8349ac41f974c8d518dcd87d6ff615e8e2d8403c8bd03 SHA512 1df9f68ccb2a5ad481695daf2845b62affe5bffad23b596f68e2589e199e009ce79b9c873a00c0e44afaf23a1e0f5dd7526ff828b45350d562505af1de795268
 DIST pdbmat-3.89.tar.gz 124727 BLAKE2B ed74b4278d85d21f97a6268f2554478e5da0c871be6d071d54edf964b10f92518f1869a77a6718e2c2b6b8c61b8e4659ccb84f9ee829d4351f23abd727c113cf SHA512 2c7f8f32344fe1abc662878c2556c10bd6671e683787231827399866f485389c3a63253b00d5a5bdbe8d0b8b779891e846962c9372d927b94c45f0fac59a4fb6
-EBUILD pdbmat-3.89.ebuild 649 BLAKE2B 4ca393b9d4ac572b263f7f16a8d3bafe4710cad3630bd4617c7f184e01c56c1e2dfded7d14f2e5a95e0432178c3acebd9fa0a4cf2a48ab4abfb47c00f12296db SHA512 22e5765e35daab42e8c013ee1a2ddc8b08318d215c1eea6def16ff0559be4f5d521ed85f73fc82fbac3d0a0ae06fc07935bb666fdccf47f1268316a668b1f3e7
+EBUILD pdbmat-3.89-r1.ebuild 627 BLAKE2B 84059446492f20698941c11580733ec5f911aa23f325d2add1a29c3adb15fc91d652fc5fa8df8080e16dc94e87642c54814e1f9e7dd2a76e2f2769caf17ee8a3 SHA512 29a76ba319604baa5826d1bc4e3f285e73be18c9a2daf8eac560c35eb2beff6518ccabcacd0067b3d24308afc0164c745bd0cd6b6e8ba061b3b73ee6ee666ea8
 MISC metadata.xml 1092 BLAKE2B 4dd0c655057ada7c10630baaab4c9e83c3617b57ccb05367db0b90362c3473b18b8cc7fb3daf3ce0bbcd513c364db7f8f3102a73bf111632b3f79567bc755788 SHA512 7d07b337f08658ef9fbdda6392a8b49ca77139e1d52136d74f4ce627a5fe1062fa52b33ae94eb6273ac7a4511c6c74da21549f9e6d46b3e49c6f4fbfe83aebe4
diff --git a/sci-chemistry/pdbmat/files/CMakeLists.txt b/sci-chemistry/pdbmat/files/CMakeLists.txt
index 2f1937d84b3f..a20199bbca91 100644
--- a/sci-chemistry/pdbmat/files/CMakeLists.txt
+++ b/sci-chemistry/pdbmat/files/CMakeLists.txt
@@ -1,14 +1,16 @@
 cmake_minimum_required (VERSION 2.6)
 project (PDBMAT Fortran)
 
+include(GNUInstallDirs)
+
 option (EXAMPLES "Instal additional example files" OFF)
 
 add_executable(diagstd diagstd.f)
 add_executable(pdbmat pdbmat.f)
 
 install (TARGETS diagstd pdbmat DESTINATION bin)
-install (FILES diagstd.README pdbmat.README DESTINATION share/doc/pdbmat)
+install (FILES diagstd.README pdbmat.README DESTINATION ${CMAKE_INSTALL_DOCDIR})
 
 if ( EXAMPLES )
-	install (DIRECTORY ../Try_ENM2011 DESTINATION share/pdbmat/examples)
+	install (DIRECTORY ../Try_ENM2011 DESTINATION ${CMAKE_INSTALL_DOCDIR}/examples)
 endif (EXAMPLES)
diff --git a/sci-chemistry/pdbmat/pdbmat-3.89.ebuild b/sci-chemistry/pdbmat/pdbmat-3.89-r1.ebuild
index 6c14461b5019..40ef7c9df2d3 100644
--- a/sci-chemistry/pdbmat/pdbmat-3.89.ebuild
+++ b/sci-chemistry/pdbmat/pdbmat-3.89-r1.ebuild
@@ -1,25 +1,24 @@
-# Copyright 1999-2017 Gentoo Foundation
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=6
+EAPI=8
 
-inherit cmake-utils fortran-2
+inherit cmake fortran-2
 
 DESCRIPTION="Calculate Tirion's model from pdb structures"
 HOMEPAGE="http://ecole.modelisation.free.fr/modes.html"
 SRC_URI="http://ecole.modelisation.free.fr/enm2011.tar.gz -> ${P}.tar.gz"
+S="${WORKDIR}"/Source_ENM2011
 
-SLOT="0"
 LICENSE="CeCILL-2"
+SLOT="0"
 KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
 IUSE="examples"
 
-S="${WORKDIR}"/Source_ENM2011
-
 src_prepare() {
 	cp "${FILESDIR}"/CMakeLists.txt . || die
 
-	cmake-utils_src_prepare
+	cmake_src_prepare
 }
 
 src_configure() {
@@ -27,5 +26,5 @@ src_configure() {
 		-DEXAMPLES=$(usex examples)
 	)
 
-	cmake-utils_src_configure
+	cmake_src_configure
 }
diff --git a/sci-chemistry/povscript+/Manifest b/sci-chemistry/povscript+/Manifest
deleted file mode 100644
index c32b1a378566..000000000000
--- a/sci-chemistry/povscript+/Manifest
+++ /dev/null
@@ -1,4 +0,0 @@
-AUX povscript+-2.1.2.2.19-libpng15.patch 542 BLAKE2B 1fcc229fd3e90a1c567ea42bd87b4b9de281b4976016a0c990f3a66ba2d9d3d8b7eacb80c1caf31326a4c35ff33863d9495b857163ee86bf7060e44debbe19f6 SHA512 5f795238f95adfa0712c92afda669d461cc292b358aa51907ceea1c2d5e5e470d1817d75f461a46efb962ffefafa2606400d32c1f681192f8e161d6e23ee5224
-DIST molscript-2.1.2pov2.20.tar.gz 822930 BLAKE2B da050db5124d04e7c0e2c06b0e666d631f214b4519b41ac4b4775dbdbf5be2608f5417f13fad45c36f796d486a8d9211d2fd3d9403afa1b6d27e52b4f0a7f248 SHA512 f7cae4d9b583a05962742ee36ec717f0ecac6bb88086bcfa484b51b0d2e16a15920bc7c09d9d777453d7ef7b81be444924d15a889e4725bfca7bf517d4e52db2
-EBUILD povscript+-2.1.2.2.20.ebuild 1260 BLAKE2B e87e2245fe685e882b8c4d794933a89fbcfb7a2d276f6153f89344e7cc79a240df6a76a27d27e02bea9408f1c88afc2ae79bf980a36f63d6e74a25641dd13e26 SHA512 e47e4402bcf2debf0b539db25971b068a7ca9253adebfdf84788d2aa0e0a12b44afa94e3dcff5559c906c480f98216c0ec211f59dcd0873382ac49ac0c2737b7
-MISC metadata.xml 272 BLAKE2B 531e98b72776bbe9126811b70943add0f6f43141b01cb75b17ac2c8d1cfb6a9b349022fd411894d2b8eeb0612a73db10aed4ba71f9624bd6dbd172a05fca2c76 SHA512 04f5575703aaaa95e575460ae3de428d3da173b3b741ab52b4aad31e381fef78b325f49f99622ec26a65024437759ea013fc525bd63ee553003c71afcc40d10c
diff --git a/sci-chemistry/povscript+/files/povscript+-2.1.2.2.19-libpng15.patch b/sci-chemistry/povscript+/files/povscript+-2.1.2.2.19-libpng15.patch
deleted file mode 100644
index 054967d6555c..000000000000
--- a/sci-chemistry/povscript+/files/povscript+-2.1.2.2.19-libpng15.patch
+++ /dev/null
@@ -1,19 +0,0 @@
---- src/png_img.c
-+++ src/png_img.c
-@@ -18,6 +18,7 @@
- 
- #include MS_GL_H
- 
-+#include <zlib.h>
- #include <png.h>
- 
- #include "clib/str_utils.h"
-@@ -69,7 +70,7 @@
-   info_ptr = png_create_info_struct (png_ptr);
-   if (info_ptr == NULL)
-     yyerror ("png_img: could not create PNG info structure");
--  if (setjmp (png_ptr->jmpbuf)) yyerror ("png_img: could not setjmp");
-+  if (setjmp (png_jmpbuf(png_ptr))) yyerror ("png_img: could not setjmp");
- 
-   png_init_io (png_ptr, outfile);
-   png_set_compression_level (png_ptr, compression_level);
diff --git a/sci-chemistry/povscript+/metadata.xml b/sci-chemistry/povscript+/metadata.xml
deleted file mode 100644
index e490bcb8aa87..000000000000
--- a/sci-chemistry/povscript+/metadata.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "https://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
-  <maintainer type="project">
-    <email>sci-chemistry@gentoo.org</email>
-    <name>Gentoo Chemistry Project</name>
-  </maintainer>
-</pkgmetadata>
diff --git a/sci-chemistry/povscript+/povscript+-2.1.2.2.20.ebuild b/sci-chemistry/povscript+/povscript+-2.1.2.2.20.ebuild
deleted file mode 100644
index a2caada48ed1..000000000000
--- a/sci-chemistry/povscript+/povscript+-2.1.2.2.20.ebuild
+++ /dev/null
@@ -1,55 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-inherit epatch versionator
-
-V1=$(get_version_component_range 1 ${PV})
-V2=$(get_version_component_range 2 ${PV})
-V3=$(get_version_component_range 3 ${PV})
-V4=$(get_version_component_range 4 ${PV})
-V5=$(get_version_component_range 5 ${PV})
-
-MY_P=molscript-${V1}.${V2}.${V3}pov${V4}.${V5}
-
-DESCRIPTION="Modified molscript that uses POV-Ray, does thermal ellipsoids, and more"
-HOMEPAGE="https://sites.google.com/site/timfenn/povscript"
-SRC_URI="https://sites.google.com/site/timfenn/povscript/${MY_P}.tar.gz"
-
-SLOT="0"
-LICENSE="glut molscript"
-KEYWORDS="~amd64 ~ppc ~x86"
-IUSE=""
-
-RDEPEND="
-	dev-libs/glib:2
-	media-libs/freeglut
-	media-libs/giflib
-	>=media-libs/libpng-1.4:0=
-	sci-libs/gts
-	sys-libs/zlib
-	virtual/glu
-	virtual/jpeg:0
-	virtual/opengl
-	x11-libs/libX11"
-DEPEND="${RDEPEND}"
-
-S=${WORKDIR}/${MY_P}
-
-src_prepare() {
-	epatch "${FILESDIR}"/${PN}-2.1.2.2.19-libpng15.patch
-}
-
-src_install() {
-	default
-
-	cd "${ED}"/usr/bin || die
-	mv molscript povscript+ || die
-	mv molauto povauto+ || die
-}
-
-pkg_postinst() {
-	elog "You must install media-gfx/povray to use the POV backend,"
-	elog "which is one of the main features of this over molscript."
-}
diff --git a/sci-chemistry/tm-align/Manifest b/sci-chemistry/tm-align/Manifest
index 852bcefd468c..fff49a5c474a 100644
--- a/sci-chemistry/tm-align/Manifest
+++ b/sci-chemistry/tm-align/Manifest
@@ -1,4 +1,4 @@
 AUX CMakeLists.txt 182 BLAKE2B a6bd5aedcbeb2b8019d59123da91cf668c3717a3e41c2259b2e023a4661aefeb2e4334d10ba7b236bfb6fb1cf52c87aae393c9af8b5e3d2f12663799aeccab32 SHA512 1e77edbfb2184e11c09fc2133eb40bd9d4b2fb04a30139134939482f4e817ebfa5c316e8d75a6fd5aa866ef1f6f56d65df924dc41cfb698330943e0bc433948d
 DIST TMtools20150914.tar.gz 982948 BLAKE2B 788f43040c1262c7e9eae2b47b0035d320a30fe7194e340d682b78e5961b82e46eef2b0a43d1ae458b9d5da6570f9c0ec0aca51b6ec3e25f0447fd43d629f592 SHA512 5fda29f6437ac9b0216a037496a01502de07e5a36736815833cb09217158a959370e750b75c55a54a49c733e4bd28be53b2dcbb25d71e2897273a4280ed3b530
-EBUILD tm-align-20150914.ebuild 718 BLAKE2B 3d75bb132c557625de6e05f26fcff119e0928e83839a0327dcf20c38c71454c4a8404668b55864c3d150da2b2ff9893b081cf2d0ab17ea0b28e6b8ede6087832 SHA512 7db6b71c5bd74fb88201999b0810f7ae6c7f366dd630f5abcde240bdac70b73758f2c71b5af0a97ea3548990a010efc728be1e768ed86e08a7d28a3821f0cec8
+EBUILD tm-align-20150914-r1.ebuild 623 BLAKE2B a29aad98e25a9538b9a0db2310c685ffd308648aa1309c7a393099aa514096bb648459cf01f690224e1ee0ae85ff6082fd0dc16bfb1bc6020353f0cadff53240 SHA512 5d48cc2e4736953b113323f732058199fa9ec71fecabfe9c6888fdfc74579af9dd99c4a9d28f8012d103a1bc977e7ddd7f8478f56c20deb6226f3881e8629fab
 MISC metadata.xml 1295 BLAKE2B 4dc3b05b67d6e27d90cd378d53ff5309e898ce56af4ffd6a02b3eb5f0827b1f05ec843325de35dd4efe82163797ffa0d430621af89a4669c2ee75cb8560e3e30 SHA512 fbffe7e094f35d8291d6bdee5f2900f170cadeb7811cfa17dcb0be5ab9b4e41527f1ce6a93f760103078285c254b84340c19ceefc33fde53814416d735c4f0d1
diff --git a/sci-chemistry/tm-align/tm-align-20150914.ebuild b/sci-chemistry/tm-align/tm-align-20150914-r1.ebuild
index 54a8bacf58f8..0aa8d1461db7 100644
--- a/sci-chemistry/tm-align/tm-align-20150914.ebuild
+++ b/sci-chemistry/tm-align/tm-align-20150914-r1.ebuild
@@ -1,26 +1,24 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=6
+EAPI=8
 
-inherit cmake-utils flag-o-matic fortran-2
+inherit cmake flag-o-matic fortran-2
 
 DESCRIPTION="Quick & Accurate Structural Alignment"
-HOMEPAGE="http://zhanglab.ccmb.med.umich.edu/TM-align/"
+HOMEPAGE="https://zhanggroup.org/TM-align/"
 SRC_URI="http://zhanglab.ccmb.med.umich.edu/TM-align/TMtools${PV}.tar.gz"
+S="${WORKDIR}"
 
 LICENSE="tm-align"
 SLOT="0"
 KEYWORDS="amd64 ~ppc ppc64 x86 ~amd64-linux ~x86-linux"
-IUSE="custom-cflags static"
-
-S="${WORKDIR}"
+IUSE="custom-cflags"
 
 src_prepare() {
 	cp "${FILESDIR}"/CMakeLists.txt . || die
-	cmake-utils_src_prepare
+	cmake_src_prepare
 
-	use static && append-fflags -static && append-ldflags -static
-	# recommended by upstream
+	# Recommended by upstream
 	use custom-cflags || replace-flags -O* -O3 && append-fflags -ffast-math
 }
diff --git a/sci-chemistry/votca-csg/Manifest b/sci-chemistry/votca-csg/Manifest
index 9f887c957af1..fd686915e851 100644
--- a/sci-chemistry/votca-csg/Manifest
+++ b/sci-chemistry/votca-csg/Manifest
@@ -1,19 +1,8 @@
-DIST votca-csg-1.5.1.tar.gz 708319 BLAKE2B 2ea75cf08dc3005bd08ebe85113d95743fe85bae4b7ac3c2e2d9b64be64a7103ecf30b9edf45cffa86b7588d5c57a0256aef02f4590fa6031cb63881480bd0fd SHA512 3559452182c325d5df72918ec6e12122c8214df9733d779c123ff199597fe47fc493fd75adf1f5dbc6b55016373863378ba3cc69fb6b61bc1531c6e591d8131c
 DIST votca-csg-1.6.4.tar.gz 537966 BLAKE2B c9ccc3aa28bdc4a2a2c080104b70602d8cf4be19a71e7d0b4a1c03d11f54b645984103d1662823a9308a4e4c4baedef731de06ff314b168f89e7326c0d3c8ee9 SHA512 4cdbf6c0a593720675f48f574ff9a93d038a48037543c1e09a4559d3eb262a2d8bf83d5f5dab85b4820a541e0c57f7cca78315d5b3382763e8acd8cc0fcb65ac
-DIST votca-csg-2021.1.tar.gz 4300862 BLAKE2B 4ef287a8b0e14e97bcbc293bebdc3a0c45a08bd0033044ef8aa1ac18bac04928010ab3f5edfb656f1d062926f4572a1f3b0e55b3b3b635fdc388e5b850ec3bba SHA512 e1abdd34a3d88aea253cc10e7832a18d2cffc44286e4591c5a1239bf34e68d6c40054d3eb907a902e5ab6af5a9dea4ec266ff5ce59073b500413f4e122885e94
 DIST votca-csg-2021.2.tar.gz 4300675 BLAKE2B 8db666e77bc7d6d8da34fed97b0466e5296019aa703f324d46531992c0af544c31b2e3e4595883791cef7acd6d2d52eff8edc7eeedecaae0eb9e0cbf334748ab SHA512 5808edd96199cad6e5fc803a0e489f3d2f376da3d64f565536cc37561a0fcd22960563af7d3f86522bcc7336c8d6f7c7f6501b36feb960aae5168904156bfbf6
-DIST votca-csg-2021.tar.gz 4300573 BLAKE2B ba589c97f22888b8a1a12c71314133c08c89e44c201bafa6e5f1d74dfe90c87dd84a5d1c2883b26402858b6aa990d37add57bdfb9db6836a7c287f0685a40a59 SHA512 8eacf4045ddc13d33e853cd35a67d03dfb63da60c3e879ea4f16e63f27a92aa13cbf4e367d9258778c9c09462443e4bb2b937c247c6246377ceeecf56bc6fc12
-DIST votca-csg-manual-1.5.1.pdf 1263719 BLAKE2B 29e2ce27215787a1121e45ec1e88ce7c61ba81709a2519aa0959eede505498b9aaf4f38666bb1a4f97837c98b862e7ed02405da07294a7ec76cc80390fe72e0d SHA512 7d9fb4c635383e1b9c9547691f8729e19f273fcafc4dab2a6b438b3ce98ea05bd31887d09bc4edc86ceb0b04d71a4371aed7aadc3ba6864f7be2ef3328ede642
 DIST votca-csg-manual-1.6.4.pdf 1242124 BLAKE2B 003a255d2869c8185f9e03038f646a80b682be3daceb18757c791f5d52101379402aee20c5dcb65ef8ce651bd6f6590ad5249e835e53ce92e04eb33214017a9e SHA512 36956acd24a21cb0a1dd26d6640b41b7473132948327c05856191b4f9531b4d1d5f98be68a9d1a847935d47633d483e87c2300634233a6e617a010c1fb563690
-DIST votca-csg-tutorials-1.5.1.tar.gz 5949467 BLAKE2B c6de6084fbb1d2c4ac2ce75d01a1153eabc63386063de800ff2dc6b483b0568191e7f06ddcb8be46123224ccfd3a97f5fb4e7cd603c0ee99a8636d7143f6c701 SHA512 f2e709ae31d914fe12a4ce37b5019deb878b15ade14972f2a8204bec8970ba2c8946b71b94a5bfd6f7569e41173bfbc75275ea09cbee4358ad1de0e84751049c
 DIST votca-csg-tutorials-1.6.4.tar.gz 5944389 BLAKE2B 66f1d4947bb28ec602250226ad2c08cc02278a90776acbcadca2df3078361435fb2353ee0fa299d0d19697d36682f20aab709d45539d5ac7e7070942601ebc3f SHA512 7e40037f2e70c861fd7f5c63806c17ad56672a340a8795fa745414940c55f593bef32b9f6b9050400131ed9e66aa927149e9d324a1c264364d8504baf1921e28
-DIST votca-csg-tutorials-2021.1.tar.gz 5941978 BLAKE2B 5e6c5cfc3860e287d93cf8d59862a75e3afe7ac1610e696427e99302a99c86d12ce12f7a23281f36c8859e48a25be138466b9316f4c0667d5bf784f33c27e6df SHA512 8370ac9e2e859153f9a54b2e02cd18692fd06810dafb50a6bf3d81eca5211847e1b75d9832df80b1436ae0f9dcab455aa0bfb4c8122165c584cabd14203408ba
 DIST votca-csg-tutorials-2021.2.tar.gz 5942042 BLAKE2B a03627406a3b56ebf978dc82629e1f0950bfbb121a0f6c7fd60341986efe4892ba8bf1e6b526e6df2df5fb81351177ad97816568521b9dc6a91e72d6853c1e62 SHA512 3ddeb3e57353e6d4e59163ee1303b39d4e3b623309875f280bf8c02dde76d0615b32a27ea960a301b61b81034a538df87dfe97a53dfdd0c81f52629eadd64f1f
-DIST votca-csg-tutorials-2021.tar.gz 5942031 BLAKE2B 60ef492c98bf07b5169c6f1be2298b6dac76003ef9981064463de9fdae649c215d469424e253d06b63637bb3eee9383c587a98322ab987995f8b4861bb0002e1 SHA512 844706407cb91d507c6b0433e23f4b27756dd4c882f6cef79d51f2b2acae6cd0114ccd91d626d090d0f61c58a57cc3c1eda0a0d10d6f4bfa522eda7ee8de21b3
-EBUILD votca-csg-1.5.1.ebuild 2522 BLAKE2B 0fe2b373307c76ebab320169b5ae837c463a734b029af1a328a87c2428b19484f138c75e7bb1e4ad91d0c099aa24c97c411c2f00308ebad051a81d0275e797be SHA512 2c6018212ae244e7387a2f63e186e970dd18825d77994f862c283131796ac93c6bb25a5233a41e306d8090ee75c82759025b74c3d1e0a0211adf67e0b3964449
-EBUILD votca-csg-1.6.4.ebuild 2290 BLAKE2B 1fa3398fce620103e69529a1b36f1b21fac4ff633ed602f218a61f8c41471376842c7e51e428bf6da165f225be8c54a6c76107fee7fd691c3cbf2a7fdcfcb6c8 SHA512 b794120a45fc6616873b31989e3d7df64c545673305ef714c189dce6f2725ab2f93e2e5625f38bf34fe6711583088e947ef3407e902ec0be5b5babac72316458
-EBUILD votca-csg-2021.1.ebuild 2097 BLAKE2B 3ff69560e5ed700f6c0cf3f15442d7ce277af2acab62e552fd921ca51f35348cd77ed25e89afa2208fdb6e0c8c4ac4771ada07fdb1fd85ba1bcb5d2d1dc647fd SHA512 5b52a2a2bb86cf0024fc64b60b3bd51fedb7f5d8dc4e2cfcb3e1e20dbd661469be79ec486c516c8c40b98d13e232ef5f3f7701e2c062ca3171beeebe047647ea
-EBUILD votca-csg-2021.2.ebuild 2097 BLAKE2B 3ff69560e5ed700f6c0cf3f15442d7ce277af2acab62e552fd921ca51f35348cd77ed25e89afa2208fdb6e0c8c4ac4771ada07fdb1fd85ba1bcb5d2d1dc647fd SHA512 5b52a2a2bb86cf0024fc64b60b3bd51fedb7f5d8dc4e2cfcb3e1e20dbd661469be79ec486c516c8c40b98d13e232ef5f3f7701e2c062ca3171beeebe047647ea
-EBUILD votca-csg-2021.ebuild 2033 BLAKE2B 77fc10474aff5882c3d99133175f67ee51704dd1a32e101a42afb5e4417f3c478b4311f9ed619d62c1eab13328b130cfb1e500ff1e890c518adc0b1fcf167c6c SHA512 de1e8c1d9cb22e75ebc8dc7c043aafb04dce6eaf3d7173f1e745a6578b7236e9f71ce3b75fa5698333eca7c5c74a41337eba3fb4cd5c037e8bf3172bf78296eb
-EBUILD votca-csg-9999.ebuild 2072 BLAKE2B 1b13ee8b2bd47a7bd17fbddf1cc46f3ac38a21ba4c2d6d5a453ef3c55e2894b31c20c0f32d2b335b76d76ca56df6838b2ed6a616ee96e9dcb6fb7981f2f10346 SHA512 561f20660a4db6bca57c3bcf10c69aab2834b0a054c2ce95245a52536a1064c1481840001594cf2bcc4c060e3c407078d9d0b67497bd861d3f0a1df6b0ba3678
+EBUILD votca-csg-1.6.4.ebuild 2308 BLAKE2B 65ae92b9302300cbb0d18a0ca3cc3937040e5827dd9719907a6e8d8c93380205c538eae815718e4453ebf80a76c38aa250901a5b7a37617e7b5481d127788586 SHA512 5b50632329d68e1dd196e842c8118173391b266e086b3949bbc5afd93bd22bb25895c6d95728b82b5c908b8c759eddd7f8eb1e31a5392b6898a92522337a5d5f
+EBUILD votca-csg-2021.2.ebuild 2115 BLAKE2B 7dbbec43db92a5b8c6420f468e6eb0d9488262dd70dd5ec23ee4482e4807e398bbca5cce619ea58f654521a8a7b5b50d20cd40630ef1a414ca5a0fec783e825b SHA512 54f8441f84c22134785b8297c5a7e96a0e7305b342631b82c9f4a3b06a0c97d5ee665848d4206100e1287c7a00ae8428fe7e1632584356b29544f3b89d6ba435
 MISC metadata.xml 677 BLAKE2B 4d577f0229184293e80dca331cba9f8d234a73eb73b6eac92d7e87e2aefe90de69be1323d3e401cfedb0aa6f18ab77b7ae6f3f4c8c1aca836d7ac8a57184eb32 SHA512 f7999c1c10630ae72535609f9be857e7efbe89f0cc99f55268c66271625777e64c0a552317c49cde3ef5652be68c7e91630b8cd038b255b71a1566fac75b91e7
diff --git a/sci-chemistry/votca-csg/votca-csg-1.5.1.ebuild b/sci-chemistry/votca-csg/votca-csg-1.5.1.ebuild
deleted file mode 100644
index 523b73df43ac..000000000000
--- a/sci-chemistry/votca-csg/votca-csg-1.5.1.ebuild
+++ /dev/null
@@ -1,99 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=6
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-inherit bash-completion-r1 cmake-utils multilib
-
-IUSE="doc examples extras +gromacs hdf5"
-PDEPEND="extras? ( ~sci-chemistry/${PN}apps-${PV} )"
-if [ "${PV}" != "9999" ]; then
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
-		doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf )
-		examples? (	https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-else
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-	PDEPEND="${PDEPEND} doc? ( ~app-doc/${PN}-manual-${PV} )"
-fi
-
-DESCRIPTION="Votca coarse-graining engine"
-HOMEPAGE="http://www.votca.org"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-
-RDEPEND="
-	~sci-libs/votca-tools-${PV}
-	>=dev-cpp/eigen-3.3
-	gromacs? ( <sci-chemistry/gromacs-2020:= )
-	hdf5? ( sci-libs/hdf5 )
-	dev-lang/perl
-	app-shells/bash:*"
-
-DEPEND="${RDEPEND}
-	doc? (
-		app-doc/doxygen[dot]
-		dev-texlive/texlive-latexextra
-		virtual/latex-base
-		dev-tex/pgf
-	)
-	>=app-text/txt2tags-2.5
-	virtual/pkgconfig"
-
-DOCS=( README.md NOTICE CHANGELOG.md )
-
-src_unpack() {
-	if [[ ${PV} != *9999 ]]; then
-		default
-	else
-		git-r3_src_unpack
-		if use examples; then
-			EGIT_REPO_URI="https://github.com/${PN/-//}-tutorials.git"
-			EGIT_BRANCH="master"
-			EGIT_CHECKOUT_DIR="${WORKDIR}/${PN#votca-}-tutorials"\
-				git-r3_src_unpack
-		fi
-	fi
-}
-
-src_configure() {
-	mycmakeargs=(
-		-DWITH_GMX=$(usex gromacs)
-		-DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex '!hdf5')
-		-DWITH_RC_FILES=OFF
-	)
-	cmake-utils_src_configure
-}
-
-src_install() {
-	cmake-utils_src_install
-	newbashcomp scripts/csg-completion.bash csg_call
-	for i in "${ED}"/usr/bin/csg_*; do
-		[[ ${i} = *csg_call ]] && continue
-		bashcomp_alias csg_call "${i##*/}"
-	done
-	if use doc; then
-		[[ ${PV} != *9999* ]] && dodoc "${DISTDIR}/${PN}-manual-${PV}.pdf"
-		cmake-utils_src_make -C "${CMAKE_BUILD_DIR}" html
-		dodoc -r "${CMAKE_BUILD_DIR}"/share/doc/html
-	fi
-	if use examples; then
-		insinto "/usr/share/doc/${PF}/tutorials"
-		docompress -x "/usr/share/doc/${PF}/tutorials"
-		rm -rf "${WORKDIR}/${PN#votca-}"-tutorials*/CMake*
-		doins -r "${WORKDIR}/${PN#votca-}"-tutorials*/*
-	fi
-}
-
-pkg_postinst() {
-	einfo
-	einfo "Please read and cite:"
-	einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
-	einfo "https://dx.doi.org/10.1021/ct900369w"
-	einfo
-}
diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild
index 12ea52d3312e..5630d124ef7d 100644
--- a/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild
+++ b/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
@@ -30,7 +30,7 @@ RDEPEND="
 	>=dev-cpp/eigen-3.3
 	dev-lang/perl
 	~sci-libs/votca-tools-${PV}
-	gromacs? ( sci-chemistry/gromacs:= )
+	gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] )
 	hdf5? ( sci-libs/hdf5 )
 "
 DEPEND="${RDEPEND}"
diff --git a/sci-chemistry/votca-csg/votca-csg-2021.1.ebuild b/sci-chemistry/votca-csg/votca-csg-2021.1.ebuild
deleted file mode 100644
index eb83c3f2c7a6..000000000000
--- a/sci-chemistry/votca-csg/votca-csg-2021.1.ebuild
+++ /dev/null
@@ -1,87 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-inherit bash-completion-r1 cmake
-
-if [[ ${PV} == *9999 ]]; then
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-else
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
-		examples? (	https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-fi
-
-DESCRIPTION="Votca coarse-graining engine"
-HOMEPAGE="https://www.votca.org/"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-IUSE="examples extras +gromacs hdf5 test"
-RESTRICT="!test? ( test )"
-
-RDEPEND="
-	app-shells/bash:*
-	>=dev-cpp/eigen-3.3
-	dev-lang/perl
-	~sci-libs/votca-tools-${PV}
-	gromacs? ( sci-chemistry/gromacs:= )
-	hdf5? ( sci-libs/hdf5 )
-"
-DEPEND="${RDEPEND}"
-BDEPEND="
-	>=app-text/txt2tags-2.5
-	virtual/pkgconfig
-"
-
-DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
-
-src_unpack() {
-	if [[ ${PV} == *9999 ]]; then
-		git-r3_src_unpack
-		if use examples; then
-			EGIT_REPO_URI="https://github.com/${PN/-//}-tutorials.git"
-			EGIT_BRANCH="master"
-			EGIT_CHECKOUT_DIR="${WORKDIR}/${PN#votca-}-tutorials" \
-				git-r3_src_unpack
-		fi
-	else
-		default
-	fi
-}
-
-src_configure() {
-	local mycmakeargs=(
-		-DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs)
-		-DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex !hdf5)
-		-DBUILD_CSGAPPS=$(usex extras)
-		-DENABLE_TESTING=$(usex test)
-	)
-	cmake_src_configure
-}
-
-src_install() {
-	cmake_src_install
-	newbashcomp "${ED}"/usr/share/votca/rc/csg-completion.bash csg_call
-	for i in "${ED}"/usr/bin/csg_*; do
-		[[ ${i} = *csg_call ]] && continue
-		bashcomp_alias csg_call "${i##*/}"
-	done
-	if use examples; then
-		insinto "/usr/share/doc/${PF}/tutorials"
-		docompress -x "/usr/share/doc/${PF}/tutorials"
-		rm -rf "${WORKDIR}/${PN#votca-}"-tutorials*/CMake*
-		doins -r "${WORKDIR}/${PN#votca-}"-tutorials*/*
-	fi
-}
-
-pkg_postinst() {
-	einfo
-	einfo "Please read and cite:"
-	einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
-	einfo "https://dx.doi.org/10.1021/ct900369w"
-	einfo
-}
diff --git a/sci-chemistry/votca-csg/votca-csg-2021.2.ebuild b/sci-chemistry/votca-csg/votca-csg-2021.2.ebuild
index eb83c3f2c7a6..8cd79831d9cc 100644
--- a/sci-chemistry/votca-csg/votca-csg-2021.2.ebuild
+++ b/sci-chemistry/votca-csg/votca-csg-2021.2.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
@@ -28,7 +28,7 @@ RDEPEND="
 	>=dev-cpp/eigen-3.3
 	dev-lang/perl
 	~sci-libs/votca-tools-${PV}
-	gromacs? ( sci-chemistry/gromacs:= )
+	gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] )
 	hdf5? ( sci-libs/hdf5 )
 "
 DEPEND="${RDEPEND}"
diff --git a/sci-chemistry/votca-csg/votca-csg-2021.ebuild b/sci-chemistry/votca-csg/votca-csg-2021.ebuild
deleted file mode 100644
index 0b8ffb4e34b8..000000000000
--- a/sci-chemistry/votca-csg/votca-csg-2021.ebuild
+++ /dev/null
@@ -1,85 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-inherit bash-completion-r1 cmake
-
-if [[ ${PV} == *9999 ]]; then
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-else
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
-		examples? (	https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-fi
-
-DESCRIPTION="Votca coarse-graining engine"
-HOMEPAGE="https://www.votca.org/"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-IUSE="examples extras +gromacs hdf5"
-
-RDEPEND="
-	app-shells/bash:*
-	>=dev-cpp/eigen-3.3
-	dev-lang/perl
-	~sci-libs/votca-tools-${PV}
-	gromacs? ( sci-chemistry/gromacs:= )
-	hdf5? ( sci-libs/hdf5 )
-"
-DEPEND="${RDEPEND}"
-BDEPEND="
-	>=app-text/txt2tags-2.5
-	virtual/pkgconfig
-"
-
-DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
-
-src_unpack() {
-	if [[ ${PV} == *9999 ]]; then
-		git-r3_src_unpack
-		if use examples; then
-			EGIT_REPO_URI="https://github.com/${PN/-//}-tutorials.git"
-			EGIT_BRANCH="master"
-			EGIT_CHECKOUT_DIR="${WORKDIR}/${PN#votca-}-tutorials" \
-				git-r3_src_unpack
-		fi
-	else
-		default
-	fi
-}
-
-src_configure() {
-	local mycmakeargs=(
-		-DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs)
-		-DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex !hdf5)
-		-DBUILD_CSGAPPS=$(usex extras)
-	)
-	cmake_src_configure
-}
-
-src_install() {
-	cmake_src_install
-	newbashcomp "${ED}"/usr/share/votca/rc/csg-completion.bash csg_call
-	for i in "${ED}"/usr/bin/csg_*; do
-		[[ ${i} = *csg_call ]] && continue
-		bashcomp_alias csg_call "${i##*/}"
-	done
-	if use examples; then
-		insinto "/usr/share/doc/${PF}/tutorials"
-		docompress -x "/usr/share/doc/${PF}/tutorials"
-		rm -rf "${WORKDIR}/${PN#votca-}"-tutorials*/CMake*
-		doins -r "${WORKDIR}/${PN#votca-}"-tutorials*/*
-	fi
-}
-
-pkg_postinst() {
-	einfo
-	einfo "Please read and cite:"
-	einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
-	einfo "https://dx.doi.org/10.1021/ct900369w"
-	einfo
-}
diff --git a/sci-chemistry/votca-csg/votca-csg-9999.ebuild b/sci-chemistry/votca-csg/votca-csg-9999.ebuild
deleted file mode 100644
index ba2fbdfd7aa7..000000000000
--- a/sci-chemistry/votca-csg/votca-csg-9999.ebuild
+++ /dev/null
@@ -1,86 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-inherit bash-completion-r1 cmake
-
-if [[ ${PV} == *9999 ]]; then
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-else
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz
-		examples? (	https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-fi
-
-DESCRIPTION="Votca coarse-graining engine"
-HOMEPAGE="https://www.votca.org/"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-IUSE="examples extras +gromacs hdf5 test"
-RESTRICT="!test? ( test )"
-
-RDEPEND="
-	app-shells/bash:*
-	>=dev-cpp/eigen-3.3
-	dev-lang/perl
-	~sci-libs/votca-tools-${PV}
-	gromacs? ( sci-chemistry/gromacs:= )
-	hdf5? ( sci-libs/hdf5 )
-"
-DEPEND="${RDEPEND}"
-BDEPEND="
-	virtual/pkgconfig
-"
-
-DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
-
-src_unpack() {
-	if [[ ${PV} == *9999 ]]; then
-		git-r3_src_unpack
-		if use examples; then
-			EGIT_REPO_URI="https://github.com/${PN/-//}-tutorials.git"
-			EGIT_BRANCH="master"
-			EGIT_CHECKOUT_DIR="${WORKDIR}/${PN#votca-}-tutorials" \
-				git-r3_src_unpack
-		fi
-	else
-		default
-	fi
-}
-
-src_configure() {
-	local mycmakeargs=(
-		-DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=$(usex !gromacs)
-		-DCMAKE_DISABLE_FIND_PACKAGE_HDF5=$(usex !hdf5)
-		-DBUILD_CSGAPPS=$(usex extras)
-		-DENABLE_TESTING=$(usex test)
-	)
-	cmake_src_configure
-}
-
-src_install() {
-	cmake_src_install
-	newbashcomp "${ED}"/usr/share/votca/rc/csg-completion.bash csg_call
-	for i in "${ED}"/usr/bin/csg_*; do
-		[[ ${i} = *csg_call ]] && continue
-		bashcomp_alias csg_call "${i##*/}"
-	done
-	if use examples; then
-		insinto "/usr/share/doc/${PF}/tutorials"
-		docompress -x "/usr/share/doc/${PF}/tutorials"
-		rm -rf "${WORKDIR}/${PN#votca-}"-tutorials*/CMake*
-		doins -r "${WORKDIR}/${PN#votca-}"-tutorials*/*
-	fi
-}
-
-pkg_postinst() {
-	einfo
-	einfo "Please read and cite:"
-	einfo "VOTCA, J. Chem. Theory Comput. 5, 3211 (2009). "
-	einfo "https://dx.doi.org/10.1021/ct900369w"
-	einfo
-}
diff --git a/sci-chemistry/votca-csgapps/Manifest b/sci-chemistry/votca-csgapps/Manifest
index 10fb37928a28..f81774a0e49e 100644
--- a/sci-chemistry/votca-csgapps/Manifest
+++ b/sci-chemistry/votca-csgapps/Manifest
@@ -1,5 +1,3 @@
-DIST votca-csgapps-1.5.1.tar.gz 26006 BLAKE2B 8651978c15087fc7332fe229cfc33d8c4257faf46d72f7ac5fbaaf5f31133c4df3d97cae2b18730b5700e742c27e3db39696fdfe910ed884952ba0f832220c3d SHA512 4f83a46f16eb0a4cb9acc6c0d9523fa746dcf670107355c95fc02daa6ca91fb4f8d5e48bc920d8c13a9445390a25415f7217979903ea86f890df1d4704944c28
 DIST votca-csgapps-1.6.4.tar.gz 19589 BLAKE2B 90a20c3acef3254b412697dbb543c216d4546241c2f98d8b1e6c7fbd2de5dc5268965f1035843c6832579158843069c610ebbf3363d2e604a1c7c3dc82e3d8d2 SHA512 89ea658092e979c90b9f3d75a8dd9f8ec95278c26fafb30c31a23581dcd7a65e52c8c7696ef14da5821e283d16ab96880041b7b20c9097f99b2fc1eac4a38184
-EBUILD votca-csgapps-1.5.1.ebuild 638 BLAKE2B 4aab8967b46b38c2202ff567618f8903ae07784d413d3204e5951febfee11bef58b66915f7d441e91a185267b61b72ef77c4c9d476274ec48bf1be9007c49896 SHA512 c2c959e0e9f551807d4cc395346159529669b4ad87b6550a20d281c4a27e93dd98d6288869b9bd9548e2f228fe451ed4327351faa6340518c6be3e074c1f0bc7
 EBUILD votca-csgapps-1.6.4.ebuild 600 BLAKE2B 1c09b68b2bf4497dd45335823296fbc3ec9e11c12588ed1d7d1ba261bc61d14b7260c2618922cfa09f7303525ed3fec4c1d744fb855f05ae29001c53ef2d9a4d SHA512 5203f67e3ac3c96f807ba42d7ce6b9daccdf71fb51422e204908092e44a5ddb89eb33a5c44ea6dbf571cf7ad2b5f3c826d01ce90a51f64514c61ae41473dd1f2
 MISC metadata.xml 458 BLAKE2B 7ece1794095e4423ca590746617a391a434d36916e38f3b6b723a53d38c0804eda2fea4d17e3dc4db67fdee0fb94accb7d9f84b8821993c3370bb013543bc86b SHA512 5871a39220f39dfde991bfcb5d825f3b876c0fe1cea13d87171b1a4675db311c579fbe7930d9fc350640c9545d466073e6d1eb8f7cf2870f1d95ae92804520f7
diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.5.1.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.5.1.ebuild
deleted file mode 100644
index b2cd1903cd98..000000000000
--- a/sci-chemistry/votca-csgapps/votca-csgapps-1.5.1.ebuild
+++ /dev/null
@@ -1,32 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=6
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-inherit cmake-utils
-
-if [ "${PV}" != "9999" ]; then
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-else
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-fi
-
-DESCRIPTION="Extra applications for votca-csg"
-HOMEPAGE="http://www.votca.org"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-IUSE=""
-
-RDEPEND="
-	>=dev-cpp/eigen-3.3
-	~sci-chemistry/${PN%apps}-${PV}"
-
-DEPEND="${RDEPEND}"
-
-DOCS=( README )
diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest
index b56afadc3d96..410ea4b4a035 100644
--- a/sci-chemistry/votca-xtp/Manifest
+++ b/sci-chemistry/votca-xtp/Manifest
@@ -1,10 +1,5 @@
 DIST votca-xtp-1.6.4.tar.gz 1405299 BLAKE2B 9d4e9d3f87e0c6be886df77bf52f9d8c0b4010fb1d77621a51b739986f3f5d70c85637c0d7b4d6a8a06d7dfc7e70ff5491bdc833a1b9da6fe1e8a9742a82d220 SHA512 f35e9605f4ac92547c801b254de792b5c3bf40200e8636869467997412357251df08f88ad851bc76cb0ba15428f06f28dbd4f64043a7612273468c8d653e52af
-DIST votca-xtp-2021.1.tar.gz 2192322 BLAKE2B 8b15f17e1287249ff383fc2b66b5d37c7f78bac071ea6cc2f902811ab56cded26db764cd204371d5bebca55dfce73d840d680a4c62bc458a6cf55955d783a666 SHA512 ad0190f3e9235aec9c6db4ea16de7cd0daad96ff9836821672b46dcf098ed3bc1cdbb98ccf4b495dab172d1c1a971580eef8dbf341a2067964f684871ca6277f
 DIST votca-xtp-2021.2.tar.gz 2192074 BLAKE2B 75b835501d70d1f90010bffce7cdaf3718629c8ec07d0cc10b11e6422c64f37ae32ba30c5b3006cd04863bba1986de1214fe7dbe7a6a12d76c21b4fe3e3b075b SHA512 d79e2e8973ad35a47ac0b1872cc6906aaec3881f4c8dc5ef4d9001b661212592bc309b1a82982db9c4d2827ba7749cd0bbc3134e29798c0bfaf794dee04a7cb6
-DIST votca-xtp-2021.tar.gz 2192166 BLAKE2B bcacdfe92b8c9fbbe2fe949d7096c09928ef7ece3cc4e40adbf58f2894036588762f9905bce1a1595bea99d1dfb8bcd99f395bed2ce7b94eeaf51b1c33719558 SHA512 1444fd0a64a684fd2b1327a9c3af067ea812190fa95cab5f3bfcc7aae932cc7469d07fc219871ca594496fbfe74e277d3b6ccfbd7d5c24c162623515ee2fef0b
 EBUILD votca-xtp-1.6.4.ebuild 916 BLAKE2B 3f322407b39ca300186e1e283a6a85749b79518cbd7355577992fc4eeb7931c419e018a384a29d1e84becc5a7c94f7905c96d26cf6a750a9b0124ea35a40bd7a SHA512 65a479d3292c7296cbfb6543fe47e54f2824705dcbc2b2e75f6f2f4fda9f827ce15904aacff59c927061547a45c940eebef4f4fa3e3bcb226f401a6817dd74fc
-EBUILD votca-xtp-2021.1.ebuild 1072 BLAKE2B fd96c0a844636d52b3d4f10fc3cd4ad04061f6e015d1e8b087bcd50157e4d8a2586d7a4948b39987628d6efd9fc0c373d8bb77344bc62c3651d7b08704bc59fc SHA512 a1e95165d8c55351762d5a1cf70316862de2e30b765df1aaf8d904aa0cc0bf8d9e1f75aba3c88a4c7b273fee29d6a1bc89d710bb3fe298da5ee92b4f427a4f4a
 EBUILD votca-xtp-2021.2.ebuild 1072 BLAKE2B fd96c0a844636d52b3d4f10fc3cd4ad04061f6e015d1e8b087bcd50157e4d8a2586d7a4948b39987628d6efd9fc0c373d8bb77344bc62c3651d7b08704bc59fc SHA512 a1e95165d8c55351762d5a1cf70316862de2e30b765df1aaf8d904aa0cc0bf8d9e1f75aba3c88a4c7b273fee29d6a1bc89d710bb3fe298da5ee92b4f427a4f4a
-EBUILD votca-xtp-2021.ebuild 943 BLAKE2B a0596dab1f69c3c8e9afb3699b44ab0e49cd4e8f5ef6a397eed39ed051e13f0b457ca0b0e225329dcf73bc58799d4e3fc217805784f936d9e1ee09c3586bd998 SHA512 9c4688a19b3a4ef75c79a0500f253aaa1a99d38ed4e56948e4743ea03e734e613be845b56d084c67d783a8e76cd4ebc2888b94bfe3c6e67a9799bc22af6ff19b
-EBUILD votca-xtp-9999.ebuild 1092 BLAKE2B 4cc16fc9d7abf33f18b3120f9b756b1ada45dddfcb0686a28f0d522feb989ad39f54fb00249e7b388bdc4a063da89486cfd2827cfb7d3eddb0303f232fc3af91 SHA512 967feec2008dc88c8a15d825876d3d83058792843d2a7b7a67f702f7ea097a32c99397909c65eea1b0e27d5eb76cf156749ae1f68630cca8af2270f47928485d
 MISC metadata.xml 454 BLAKE2B 649578a46b3cbea28539fb2f2716518819f2740155433d1af07d3ee3163ccd3c2db2c69b75de829db3c46e3e2ef500892abae16b2b920b8ca5ac68e205c93cd8 SHA512 427fc4f2f5c0e265af0f6cbd7341860e3c8c62afcfacd0edf2ec53e9eb2228dfb3ada0f9f273127a0805f8fb87cbae4e14daefbc068d6afe655c917cb6c74df4
diff --git a/sci-chemistry/votca-xtp/votca-xtp-2021.1.ebuild b/sci-chemistry/votca-xtp/votca-xtp-2021.1.ebuild
deleted file mode 100644
index 4d4db8635e4d..000000000000
--- a/sci-chemistry/votca-xtp/votca-xtp-2021.1.ebuild
+++ /dev/null
@@ -1,51 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-inherit bash-completion-r1 cmake
-
-if [[ ${PV} == *9999 ]]; then
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-else
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-fi
-
-DESCRIPTION="Votca excitation and charge properties module"
-HOMEPAGE="https://www.votca.org/"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-IUSE="test"
-RESTRICT="!test? ( test )"
-
-RDEPEND="
-	>=dev-cpp/eigen-3.3
-	~sci-chemistry/votca-csg-${PV}
-	sci-libs/hdf5[cxx]
-	sci-libs/libxc
-	sci-libs/libint:2
-	~sci-libs/votca-tools-${PV}
-"
-DEPEND="${RDEPEND}"
-BDEPEND="virtual/pkgconfig"
-
-DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
-
-src_configure() {
-	local mycmakeargs=(
-		-DENABLE_TESTING=$(usex test)
-	)
-	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
-}
diff --git a/sci-chemistry/votca-xtp/votca-xtp-2021.ebuild b/sci-chemistry/votca-xtp/votca-xtp-2021.ebuild
deleted file mode 100644
index a1148a82dcbb..000000000000
--- a/sci-chemistry/votca-xtp/votca-xtp-2021.ebuild
+++ /dev/null
@@ -1,43 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-inherit bash-completion-r1 cmake
-
-if [[ ${PV} == *9999 ]]; then
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-else
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-fi
-
-DESCRIPTION="Votca excitation and charge properties module"
-HOMEPAGE="https://www.votca.org/"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-IUSE=""
-
-RDEPEND="
-	>=dev-cpp/eigen-3.3
-	~sci-chemistry/votca-csg-${PV}
-	sci-libs/hdf5[cxx]
-	sci-libs/libxc
-	sci-libs/libint:2
-	~sci-libs/votca-tools-${PV}
-"
-DEPEND="${RDEPEND}"
-BDEPEND="virtual/pkgconfig"
-
-DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
-
-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
-}
diff --git a/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild b/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild
deleted file mode 100644
index ff2782e4b99a..000000000000
--- a/sci-chemistry/votca-xtp/votca-xtp-9999.ebuild
+++ /dev/null
@@ -1,52 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-inherit bash-completion-r1 cmake
-
-if [[ ${PV} == *9999 ]]; then
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-else
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-fi
-
-DESCRIPTION="Votca excitation and charge properties module"
-HOMEPAGE="https://www.votca.org/"
-
-LICENSE="Apache-2.0"
-SLOT="0"
-IUSE="test"
-RESTRICT="!test? ( test )"
-
-RDEPEND="
-	>=dev-cpp/eigen-3.3
-	~sci-chemistry/votca-csg-${PV}
-	sci-libs/hdf5[cxx]
-	sci-libs/libecpint
-	sci-libs/libxc
-	sci-libs/libint:2
-	~sci-libs/votca-tools-${PV}
-"
-DEPEND="${RDEPEND}"
-BDEPEND="virtual/pkgconfig"
-
-DOCS=( README.rst NOTICE.rst CHANGELOG.rst )
-
-src_configure() {
-	local mycmakeargs=(
-		-DENABLE_TESTING=$(usex test)
-	)
-	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
-}
diff --git a/sci-chemistry/votca/Manifest b/sci-chemistry/votca/Manifest
index a6f6a9a3159b..6caa622f20e8 100644
--- a/sci-chemistry/votca/Manifest
+++ b/sci-chemistry/votca/Manifest
@@ -1,6 +1,4 @@
 DIST votca-2022.tar.gz 61688862 BLAKE2B a6a8d1c34e2cd992d032730b2669c9ac5489b988fc334f730eaf1a40b275cc2fad8b24f03419510fe9fee7b0ad0bedf43f9b22b44ca1ae0178b16c9b255da53c SHA512 ea5b7405872a2c0c8d6b4b86148a605b5e83207f1953f0b7393dabbb106ac785c50b45462f6271fbfad04c0246704a92199943acc65eb30d7f1a0a6d6ee4ab83
-DIST votca-2022_rc2.tar.gz 61692061 BLAKE2B 9fdf016267ff6657bfbbd51c79c2c38cb7064635d26e80b905eeeb8326ca1780f7a9c711802491f3ec7a216dbd53b86fe08da2c969a6a10db110168a02ac0d0f SHA512 3bfd108df7499c21ad290955672ab042b9a11b7a868f0eb49fdbd94365e35ed7ffc8b8b44c9b7dd74b7504b8fd30cc6bacfed443068f2bb3702e272aad26c961
-EBUILD votca-2022.ebuild 1599 BLAKE2B 4cdcad3c29bdd25202f8940d63ec884c7b5dceb00155efe68eb73004828c40f5e05eee63029a9f5b7dcda3483ebd07ce9234beb78ed8003bb118c27ef055b3e2 SHA512 8544844fb8b91afc60e5beb4d4c5e3405356a7e627ceeed3bab2dd628cb883b03823ae53e862fb193188852afdd26a45341d841f0331b9a0a42308526cdff557
-EBUILD votca-2022_rc2.ebuild 1599 BLAKE2B 709252689e526e83d5b9f0933e44d7b83b6d2e02fd3cbae0938630e87c99a83ac2179ccc06d2d2843f7fca039305f6aff4793357ea44ef2f8db9ff2edee87f90 SHA512 9b41346126363598de2174c9e06a4c7550e82dc4ec22f2fcc0a6b8948731831ae871a2b30988dfcd5d3c5ebdd1e6a377946374bc2d3a2b25c6c3a7732b04ac71
-EBUILD votca-9999.ebuild 1599 BLAKE2B 709252689e526e83d5b9f0933e44d7b83b6d2e02fd3cbae0938630e87c99a83ac2179ccc06d2d2843f7fca039305f6aff4793357ea44ef2f8db9ff2edee87f90 SHA512 9b41346126363598de2174c9e06a4c7550e82dc4ec22f2fcc0a6b8948731831ae871a2b30988dfcd5d3c5ebdd1e6a377946374bc2d3a2b25c6c3a7732b04ac71
+EBUILD votca-2022.ebuild 1870 BLAKE2B 2a2da4de25e4f8e78b01c0e35634ebb3d02e6947da2326a0b13cca2ae1eba7039485f1ea53d63ebdd774ed396dbe0bc627748431c143a61843711771b90f22a4 SHA512 ec0618843098687df15bf63a8ac460957565d08a66fc7ae82bbe844eb7dcdb5ddfef50e4cf81deb3af30f30210c866e62ed93d947951375ecd6e4d22a7f4dfeb
+EBUILD votca-9999.ebuild 1870 BLAKE2B 2a2da4de25e4f8e78b01c0e35634ebb3d02e6947da2326a0b13cca2ae1eba7039485f1ea53d63ebdd774ed396dbe0bc627748431c143a61843711771b90f22a4 SHA512 ec0618843098687df15bf63a8ac460957565d08a66fc7ae82bbe844eb7dcdb5ddfef50e4cf81deb3af30f30210c866e62ed93d947951375ecd6e4d22a7f4dfeb
 MISC metadata.xml 579 BLAKE2B fc22a14bfa99c926b2c5b2071a10b6dd78baab670551c817c4c4f2e5e6a2e13c5fa216fe7a2aa455f15fbf1c8ae488a06b99960830a2d4fb6a82a6a0a277e233 SHA512 89a2c88dc5dc5e06ccd4e1830caa58e0d74f93e1742f4658ed27b6f41be3bd6924da47dc70cd7fcdce9837ceac4012dfeca39e8bf19d0451f044568d00743539
diff --git a/sci-chemistry/votca/votca-2022.ebuild b/sci-chemistry/votca/votca-2022.ebuild
index f59f5347f3de..0962e065f91d 100644
--- a/sci-chemistry/votca/votca-2022.ebuild
+++ b/sci-chemistry/votca/votca-2022.ebuild
@@ -2,8 +2,9 @@
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
+PYTHON_COMPAT=( python3_{8..10} )
 
-inherit bash-completion-r1 cmake
+inherit bash-completion-r1 cmake python-single-r1
 
 if [[ ${PV} == *9999 ]]; then
 	inherit git-r3
@@ -25,19 +26,21 @@ HOMEPAGE="https://www.votca.org/"
 LICENSE="Apache-2.0"
 SLOT="0"
 IUSE="+gromacs test"
+REQUIRED_USE="${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:= )
+	gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] )
 	sci-libs/hdf5[cxx]
 	sci-libs/libxc
 	sci-libs/libint:2
@@ -47,6 +50,13 @@ 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)
diff --git a/sci-chemistry/votca/votca-2022_rc2.ebuild b/sci-chemistry/votca/votca-2022_rc2.ebuild
deleted file mode 100644
index 6a1ae090460b..000000000000
--- a/sci-chemistry/votca/votca-2022_rc2.ebuild
+++ /dev/null
@@ -1,70 +0,0 @@
-# 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
index 6a1ae090460b..0962e065f91d 100644
--- a/sci-chemistry/votca/votca-9999.ebuild
+++ b/sci-chemistry/votca/votca-9999.ebuild
@@ -1,9 +1,10 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
+PYTHON_COMPAT=( python3_{8..10} )
 
-inherit bash-completion-r1 cmake
+inherit bash-completion-r1 cmake python-single-r1
 
 if [[ ${PV} == *9999 ]]; then
 	inherit git-r3
@@ -25,19 +26,21 @@ HOMEPAGE="https://www.votca.org/"
 LICENSE="Apache-2.0"
 SLOT="0"
 IUSE="+gromacs test"
+REQUIRED_USE="${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:= )
+	gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] )
 	sci-libs/hdf5[cxx]
 	sci-libs/libxc
 	sci-libs/libint:2
@@ -47,6 +50,13 @@ 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)
author	V3n3RiX <venerix@koprulu.sector>	2022-03-20 00:40:44 +0000
committer	V3n3RiX <venerix@koprulu.sector>	2022-03-20 00:40:44 +0000
commit	4cbcc855382a06088e2f016f62cafdbcb7e40665 (patch)
tree	356496503d52354aa6d9f2d36126302fed5f3a73 /sci-chemistry
parent	fcc5224904648a8e6eb528d7603154160a20022f (diff)