gentoo resync : 14.12.2020

18 files changed, 353 insertions, 12 deletions

diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz
index 6e681ccbfc03..189d6982ff52 100644
--- a/sci-chemistry/Manifest.gz
+++ b/sci-chemistry/Manifest.gz
diff --git a/sci-chemistry/cara-bin/Manifest b/sci-chemistry/cara-bin/Manifest
index b63d348febfd..108b408b7757 100644
--- a/sci-chemistry/cara-bin/Manifest
+++ b/sci-chemistry/cara-bin/Manifest
@@ -1,4 +1,4 @@
 DIST Start1.2.cara.xz 43124 BLAKE2B 5c045662e156eda4c1a2075c52f1d35ad073a1bdef2655297f1df91dd3cd21a3eec5ff389bdd8765a1df2e9016cc09a1547db676de39c6233fd1eac82286cdda SHA512 26874d634491558dc593a0ec32e83d5cfceedc69bbf901f4d25d6b9515b84aebffbf495d1ac34b3664b8b5822954edf62c5b88dcca6bcfcb152715caa88f5f03
 DIST cara_1.8.4_linux.gz 6677463 BLAKE2B 3f67df10698b3f2851de1b221eeab94b497fb8a041fc6875755e18e06ae2e8c9c3cd670d99e21bf8034d5e3ac0a5d2ab46e101ba65813004809e1a1975e3b29e SHA512 e264cfbef640f267132dfd48b940203a319c8f34de71c5b786c6bfc2ab561bdf3fbd79516d619ca52b2aca64a2887f770fabfabedb76433c5f78aa02c65f898f
-EBUILD cara-bin-1.8.4-r2.ebuild 1194 BLAKE2B 60bf2f49889c11d0faa821b3333d739d3fc8bbf3f3eb9d5cd5729ad6f71de283033b54f6862b526526f129fd42254a742bdb9d8020e0d006545e41a41283add5 SHA512 9c56e4cc80d43a088d9d0851f96b16965a586accb8ea7da8845d090f80a0289ae7d9c598900ec681c090c1c04d2d990276a4219ab169c0a705b91e05a9e29858
+EBUILD cara-bin-1.8.4-r2.ebuild 1160 BLAKE2B 20119fa5761bb4ae633d9b99ebf010c58d611d1fdd293004eb67146795a5a19241d99ca474652ad5c00057da20baa954939442dfbddd9e95119845f7cc63b818 SHA512 b52a3e1dc1b09200be79a314e797b5a3a7699235c407c4463f9bbdfa47108ae1be7219ddd45afa69b151e5dbc07141fd9cf2bcb32f5f25f6e627c877e9de8960
 MISC metadata.xml 271 BLAKE2B a446884cbe7a6789e0bcd82759f57bf1ab7b29c5ab714057ffa821c90f799d1fa9f9310c187ee4c3a8ae2476f6ea9d15f368045779f1581e68d02802c61c884c SHA512 3e6e6047a29e07123b81279cae1de17bc4bd4c3d7d8a8d26560114a18185f473d038fc220fa81c7213fa203ce197bad8b1c272d9b7e41cd770a953fa6308ff92
diff --git a/sci-chemistry/cara-bin/cara-bin-1.8.4-r2.ebuild b/sci-chemistry/cara-bin/cara-bin-1.8.4-r2.ebuild
index daba15405832..a28e3a126dc8 100644
--- a/sci-chemistry/cara-bin/cara-bin-1.8.4-r2.ebuild
+++ b/sci-chemistry/cara-bin/cara-bin-1.8.4-r2.ebuild
@@ -1,7 +1,7 @@
 # Copyright 1999-2020 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=5
+EAPI=7
 
 MY_PN="${PN%%-bin}"
 MY_P="${MY_PN}_${PV}"
@@ -15,7 +15,6 @@ HOMEPAGE="http://www.nmr.ch"
 LICENSE="CARA"
 SLOT="0"
 KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
-IUSE="lua"
 
 RDEPEND="
 	!prefix? (
@@ -30,8 +29,7 @@ RDEPEND="
 		>=x11-libs/libXrandr-1.4.2[abi_x86_32(-)]
 		>=x11-libs/libXrender-0.9.8[abi_x86_32(-)]
 	)
-	sys-libs/libstdc++-v3:5
-	lua? ( dev-lang/lua )"
+	sys-libs/libstdc++-v3:5"
 DEPEND=""
 
 RESTRICT="bindist mirror"
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index aaf56d6ffa8d..9be76e1cc7d2 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -3,7 +3,7 @@ DIST gromacs-2018.8.tar.gz 29913703 BLAKE2B 8780032305928067fbfe1559efe9eedc4d47
 DIST gromacs-2019.5.tar.gz 33445791 BLAKE2B 1e2e2764b0c8774c878abf4f32c2fa7ddd9b46f464cf1256deb48335433d92ef1b315f5534cdec9f766ae928a71361b5a4dd4a4def638269eb260ff98dbbe8bb SHA512 fdd177e4dfd29629b72bfbb4d61ff7bcdb37279f534883a9df8fd57569212fe1e9f8b8c9cec347fcc607539f31412d604d11ee3c0eb797251960435962b1bec6
 DIST gromacs-2019.6.tar.gz 33446147 BLAKE2B adc21fb6b841b06d499607f8c0166a673645ef5af0b40bd823d0fff5ea24397e6301c5e1e0070986ae1ce1deba8a42052b66da148b071c1e21f2fe3908fee275 SHA512 7c227a9539e5775d5d128ae9e872a24181d79cdcd2852b86453597987e8d7332ecec371da65d089f6e610c54aafbccc8824ce298743383dd6240719ebee692a8
 DIST gromacs-2020.4.tar.gz 29149899 BLAKE2B a07c8efd96137d58c1edf4ac9b5aafeb16d9e65234b9459b71471827032654acacb58ed6ae87ec6e0e593a0acd799683cc4461b06cc883b089d740708619345e SHA512 0c56f058741af70660baf0177724ec940dd984c05ea141ede91ee51ce3744f76d00e31bdb5db907e46fa1639de5dca637b3ace26e89f908c2e74c69f0c21ed3a
-DIST gromacs-2021-beta2.tar.gz 30133767 BLAKE2B 01a8125b8d22c2642d7310e994b3333a44108fc35042b72180e8987a965af1b234ef1b009f822e1f5946f40e296c88ef0268e789698070805df0a71964a3341d SHA512 69f8638df183c0bd83b374cae5848ba356b9493d1fb853ce871270eb3d9c4310828ba9f901a8d95eea284d4929fd0d186bce4b2ebbd2ee4c198790935e0f6ec5
+DIST gromacs-2021-beta3.tar.gz 30138154 BLAKE2B 4abea01663c743f70489f6fb874802496605ab1a9bc08f09547409fde370b0388fab826e0d2492e5447654bcb1ae9e5cf22fcdf5e2bd2306e83868b62ef9ec1f SHA512 f36799c5538b0c04d7406a2886c29a95593481e06835885fcd9de2d668a68015d2aeb7865f3050cc0451b1aac37b25b5d41b0b227ac9a33067322cc7ef9ce1c2
 DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5
 DIST manual-2019.5.pdf 12702361 BLAKE2B cb80429a59019b190115bf2af689c0df23b0fec6e41a9ebc9eba20977d1b06eed79044c906c41228883767f673140e15d3a5ef947a0c1ec4fe84012089f4fa91 SHA512 baf27961b87e6120c49abc9dc58e25d12a15588b4ac787e1a086748d488692d4a1262229ac66e550d3cca3a6042545fb6ec472a2c98d6a8698b7a18b4397f605
 DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb
@@ -11,13 +11,13 @@ DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6
 DIST regressiontests-2019.5.tar.gz 67643634 BLAKE2B c4d9535d9a8a650869d67544ad5f367324f45e55325bb5074ece9b010f232f2f0dd97c9af97924d3f2368ed63015ca7330baff1cc681310e1439ec330b70ee8d SHA512 7c0917b76e7db35ab4e3271d523d268e0e2d858091e68ead863bfe6d1e56b381e30fdbf44f479f6e065c029e2eb27cfa0dbaa1b243f185144321aaf5084c55ce
 DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036
 DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B 1dcde67525d40ababa74d9e8ba2dd3fdef1de7d1018491e102edd71d3a622925f213b5a0812e5448882b4cb5fb578317e8e5029bdc4bd53008aa8441a3d9dea1 SHA512 7c71f36a1cef22562f14dcd233e90ad2fe370ae1a7d3b5268727259b374e12d4754253735ac8745d3738bdbc1cc2067780fda5e393be2ff264f632fe4e0c1978
-DIST regressiontests-2021-beta2.tar.gz 48513581 BLAKE2B d9c98739f02b4ea06928197065bacd5785ea68a974f7affc2f08b5552d533bc7fee8398b67bb0d23d209394f2bffc877733f82d3725a287332509e3e73be6c0a SHA512 4db44e186d16e41f6186d0be50d90205f207c29ee7b28f24b49e32fd8c5de72857bf3dd38a996514ea88d5658652a11599934575842a1e46e6e11d00f64e6bfd
+DIST regressiontests-2021-beta3.tar.gz 48513481 BLAKE2B b39685e7a43dbcd83c0ffc28b15e3aca5c82c18dd817c543262787ac40466c88f72c2a350fd3e945d62e1f9ef6f938db916650315612a5d1e27d4c6b70f8d5e2 SHA512 183bebf3c44805efa5a90ae8b7a34d701ffbe3a5c5b37e80359cbdf61c8492fbe6ca24f10575b8e8061aa1ae38f2a3ea1bac8b723503b1b6ab706faeace9e411
 EBUILD gromacs-2018.8.ebuild 6959 BLAKE2B 21224b7c0833bfde7324c22e18f1aab2463c6d2ddf0c7e4a38a6aa0e7280f84fe0809fd882d33cae14924c06104fb214d8925c238b7a3ae6c76f2b7bb96b6528 SHA512 dfe3e7265d4fd8cb9a16c324778d7b9b03e785674573706efda516a9257a341da107f36f8203e5ac1effed5d5783e42a19c203b72cf6f13bfd8f993545114b9c
 EBUILD gromacs-2019.5-r1.ebuild 7280 BLAKE2B e9e7e72bb57315aee7e3a99b5fe7a0c00cd88b19975040c328727053c69584a1c0c4dd31b47a9ca08ae801ba093c4390a56a08191f20476d0b9dc1d0f4999141 SHA512 51687a58b68e2c74ee5ce518e9b97188fb57d7927e9bcf8debc640f04cce0b708d40d2c16e60431bf5ba532c5d9d5fd89ca31900856486319ad268c39d90a03b
 EBUILD gromacs-2019.6.ebuild 7280 BLAKE2B e9e7e72bb57315aee7e3a99b5fe7a0c00cd88b19975040c328727053c69584a1c0c4dd31b47a9ca08ae801ba093c4390a56a08191f20476d0b9dc1d0f4999141 SHA512 51687a58b68e2c74ee5ce518e9b97188fb57d7927e9bcf8debc640f04cce0b708d40d2c16e60431bf5ba532c5d9d5fd89ca31900856486319ad268c39d90a03b
 EBUILD gromacs-2020.4.ebuild 9817 BLAKE2B 84edf30737044149b04e322d7e890fbc9c97b3b84df0c5d3ddc5616db464b4fc2d6a261d7b04c465cccb63637779a80029b0419c1355c75a46e2d9dd633317e0 SHA512 0e91d845c92a0aa256d4c05cc694cdf2c0c1b7c67bc83e60364b0b2e1bede91e75af459479e6653ab061f6a9159a75894febbbe11bda092ba6a2b0d2bb43e166
 EBUILD gromacs-2020.9999.ebuild 9820 BLAKE2B f06b0c8a379587cd873bce5b567a0e2f76f4d2300db3f18def76a56e611ed804ec3c6c6359e98e248252432fc815ce5d512df45e98bf7525a826ba6922495385 SHA512 80420cd8a6233af54f041b0bbdd5ba947b68729b029d3334cee4baa793ae3a48c475f2d93a417f700b8320b9d076bac5ebdbb1acc664789869df5aa68f72d775
 EBUILD gromacs-2021.9999.ebuild 9993 BLAKE2B bef54d362417bb28f5eabf492c451a1b6b8909e899a0c7dee36caf1a3fc0f4b5f4a66a18651c850905e493734df9ac3da2339b891b22f05f251e3d98dda79b46 SHA512 7d86c27e61e2b7eb10dbceeb224e7ccf6f5b52f3ed372ddff7af8a68c2b9ef8f6db31846113f7ea1dc277ca2d1e00fd58c02d6f843bbebb12c6306cc3d57e4ab
-EBUILD gromacs-2021_beta2.ebuild 9993 BLAKE2B bef54d362417bb28f5eabf492c451a1b6b8909e899a0c7dee36caf1a3fc0f4b5f4a66a18651c850905e493734df9ac3da2339b891b22f05f251e3d98dda79b46 SHA512 7d86c27e61e2b7eb10dbceeb224e7ccf6f5b52f3ed372ddff7af8a68c2b9ef8f6db31846113f7ea1dc277ca2d1e00fd58c02d6f843bbebb12c6306cc3d57e4ab
+EBUILD gromacs-2021_beta3.ebuild 9993 BLAKE2B bef54d362417bb28f5eabf492c451a1b6b8909e899a0c7dee36caf1a3fc0f4b5f4a66a18651c850905e493734df9ac3da2339b891b22f05f251e3d98dda79b46 SHA512 7d86c27e61e2b7eb10dbceeb224e7ccf6f5b52f3ed372ddff7af8a68c2b9ef8f6db31846113f7ea1dc277ca2d1e00fd58c02d6f843bbebb12c6306cc3d57e4ab
 EBUILD gromacs-9999.ebuild 9993 BLAKE2B bef54d362417bb28f5eabf492c451a1b6b8909e899a0c7dee36caf1a3fc0f4b5f4a66a18651c850905e493734df9ac3da2339b891b22f05f251e3d98dda79b46 SHA512 7d86c27e61e2b7eb10dbceeb224e7ccf6f5b52f3ed372ddff7af8a68c2b9ef8f6db31846113f7ea1dc277ca2d1e00fd58c02d6f843bbebb12c6306cc3d57e4ab
 MISC metadata.xml 1173 BLAKE2B 768befbbd08adbd39f92bb715798a7ff8d0559bb3dfc3bf58c282ae687d4946f06b32c5a75544dcc33b83e5a874538712021c8ecbee5a989a6f045d752ab359b SHA512 24363e3136b7c81288798ac01f779cf9c06c32482c0b5acd6d1c5f2a66733ddfdf35de661cedb6a23e1a5de08c012b79e6d2903172aee139a675897e5c72e7d3
diff --git a/sci-chemistry/gromacs/gromacs-2021_beta2.ebuild b/sci-chemistry/gromacs/gromacs-2021_beta3.ebuild
index c4951b414c97..c4951b414c97 100644
--- a/sci-chemistry/gromacs/gromacs-2021_beta2.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021_beta3.ebuild
diff --git a/sci-chemistry/modeller/Manifest b/sci-chemistry/modeller/Manifest
new file mode 100644
index 000000000000..916b23db6e7c
--- /dev/null
+++ b/sci-chemistry/modeller/Manifest
@@ -0,0 +1,3 @@
+DIST modeller-9.25.tar.gz 44820658 BLAKE2B b3e8a3cc8cc70689a25bc5ed2eee294d67bef8eea9ed4b64d41aba3a27c0bc428ae58e74d734da0eaab7e4fabb213d098b9ba66b9569557159ac7d4a58244b0a SHA512 93f273aba0ec0f884cde5bbcc24769a09386bfc6bf1744d80001e41924b1a682225ba3c554fb9898ef3bfd1fd8451f9458bb92431b20f2f51b01781e79686c91
+EBUILD modeller-9.25.ebuild 3853 BLAKE2B f31103dbdd31165fc0ba51c751cfe965a6534ea5b626cd8a6e78a4a5882254d4d20741f75f278a8c5b23ac7fa1ad05261b03d6e8370b11a441efd89d8ee13390 SHA512 6e9da5dd875a221430c49f981fadc0e1f777ea5f33e5eca877b8de085ee1e4fd846a2dcfc38c0bcc541945b62338c4ba028840fcca39d98c408ef437d6e17f93
+MISC metadata.xml 374 BLAKE2B d93e2ad2f09971909382ad65fc5f5033487979b0694f9dc656439573973f55ce1865e5a30584e55e1c48fdd93898601ac2b11e269fb2b1c5adc3ff8dde66f35d SHA512 1c61c58e1cfbbb42342f7a87625e0044e51523f7a2f7270ecfea537c622965e64195fc88eb8f70fac648a0154a19f4a852b88383de1dcd6e17ff0ac0dc6e22d8
diff --git a/sci-chemistry/modeller/metadata.xml b/sci-chemistry/modeller/metadata.xml
new file mode 100644
index 000000000000..7daa2ce7e5f8
--- /dev/null
+++ b/sci-chemistry/modeller/metadata.xml
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://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/modeller/modeller-9.25.ebuild b/sci-chemistry/modeller/modeller-9.25.ebuild
new file mode 100644
index 000000000000..c07e63480561
--- /dev/null
+++ b/sci-chemistry/modeller/modeller-9.25.ebuild
@@ -0,0 +1,149 @@
+# Copyright 1999-2020 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+PYTHON_COMPAT=( python3_{6,7,8,9} )
+DISTUTILS_USE_SETUPTOOLS=no
+
+inherit distutils-r1 eutils multilib
+
+DESCRIPTION="Homology or comparative modeling of protein three-dimensional structures"
+HOMEPAGE="https://salilab.org/modeller/"
+SRC_URI="https://salilab.org/${PN}/${PV}/${P}.tar.gz"
+
+LICENSE="modeller"
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+IUSE="doc examples"
+SLOT="0"
+
+RESTRICT="mirror"
+
+DEPEND=">=dev-lang/swig-1.3"
+RDEPEND=""
+
+INPATH="${EPREFIX}"/opt/modeller${ver}
+
+QA_PREBUILT="/opt/*"
+
+pkg_setup() {
+	case ${ARCH} in
+		x86)
+			EXECTYPE="i386-intel8";;
+		amd64)
+			EXECTYPE="x86_64-intel8";;
+		*)
+			die "Your arch "${ARCH}" does not appear supported at this time.";;
+	esac
+}
+
+python_prepare_all(){
+	sed "s:i386-intel8:${EXECTYPE}:g" -i src/swig/setup.py || die
+	rm -rf modlib/modeller/python_library || die
+	sed -i '1 i\#!/usr/bin/python' bin/modslave.py || die
+	2to3 -w -n modlib/modeller || die
+	distutils-r1_python_prepare_all
+}
+
+python_compile(){
+	cd src/swig || die
+	swig -python -keyword -nodefaultctor -nodefaultdtor -noproxy modeller.i || die
+	distutils-r1_python_compile
+}
+
+python_install() {
+	cd src/swig || die
+	distutils-r1_python_install
+}
+
+python_install_all(){
+	cd "${S}" || die
+	sed \
+		-e "/^EXECUTABLE_TYPE/s:xxx:${EXECTYPE}:g" \
+		-e "/MODINSTALL/s:xxx:\"${INPATH}\":g" \
+		-i bin/modscript || die
+
+	sed -e "s;@TOPDIR\@;\"${INPATH}\";" \
+		-e "s;@EXETYPE\@;${EXECTYPE};" \
+		bin/modpy.sh.in > "${T}/modpy.sh"
+
+	insinto ${INPATH}
+	doins -r modlib
+	python_foreach_impl python_domodule modlib/modeller
+
+	insinto ${INPATH}/bin
+	doins -r bin/{lib,*top}
+
+	exeinto ${INPATH}/bin
+	doexe bin/{modscript,mod${PV}_${EXECTYPE}} "${T}"/modpy.sh
+
+	python_foreach_impl python_doscript bin/modslave.py
+	dosym ${INPATH}/bin/modscript /opt/bin/mod${PV}
+	dosym ${INPATH}/bin/modpy.sh /opt/bin/modpy.sh
+
+	exeinto ${INPATH}/lib/${EXECTYPE}/
+	doexe lib/${EXECTYPE}/lib*
+	dosym libmodeller.so.12 ${INPATH}/lib/${EXECTYPE}/libmodeller.so
+	dosym ../../${INPATH}/lib/${EXECTYPE}/libmodeller.so.12 /usr/$(get_libdir)/libmodeller.so.12
+
+	use doc && HTML_DOCS=( doc/. )
+	distutils-r1_python_install_all
+
+	if use examples; then
+		insinto /usr/share/${PN}/
+		doins -r examples
+	fi
+
+	insinto /etc/revdep-rebuild
+	cat >> "${T}"/40-${PN} <<- EOF
+	SEARCH_DIRS_MASK="${EPREFIX}/opt/modeller/lib/"
+	EOF
+	doins "${T}"/40-${PN}
+}
+
+pkg_postinst() {
+	if [[ ! -e "${INPATH}/modlib/modeller/config.py" ]]; then
+		echo install_dir = \"${INPATH}/\"> ${INPATH}/modlib/modeller/config.py
+	fi
+
+	if grep -q license ${INPATH}/modlib/modeller/config.py; then
+		einfo "A license key file is already present in ${INPATH}/modlib/modeller/config.py"
+	else
+		ewarn "Obtain a license Key from"
+		ewarn "http://salilab.org/modeller/registration.html"
+		ewarn "And run this before using modeller:"
+		ewarn "emerge --config =${CATEGORY}/${PF}"
+		ewarn "That way you can [re]enter your license key."
+	fi
+}
+
+pkg_postrm() {
+	ewarn "This package leaves a license Key file in ${INPATH}/modlib/modeller/config.py"
+	ewarn "that you need to remove to completely get rid of modeller."
+}
+
+pkg_config() {
+	ewarn "Your license key is NOT checked for validity here."
+	ewarn "  Make sure you type it in correctly."
+	eerror "If you CTRL+C out of this, modeller will not run!"
+	while true
+	do
+		einfo "Please enter your license key:"
+		read license_key1
+		einfo "Please re-enter your license key:"
+		read license_key2
+		if [[ "$license_key1" == "" ]]
+		then
+			echo "You entered a blank license key.  Try again."
+		else
+			if [[ "$license_key1" == "$license_key2" ]]
+			then
+				echo license = '"'$license_key1'"' >> "${INPATH}/modlib/modeller/config.py"
+				einfo "Thank you!"
+				break
+			else
+				eerror "Your license key entries do not match.  Try again."
+			fi
+		fi
+	done
+}
diff --git a/sci-chemistry/openbabel/Manifest b/sci-chemistry/openbabel/Manifest
index ea30c1bac1ac..1bc2a5d30284 100644
--- a/sci-chemistry/openbabel/Manifest
+++ b/sci-chemistry/openbabel/Manifest
@@ -2,6 +2,6 @@ AUX openbabel-2.3.2-gcc-6_and_7-backport.patch 635 BLAKE2B 4e98dedd149b14d5bb02f
 AUX openbabel-2.4.1-gcc-8.patch 707 BLAKE2B 2b40d3e573664d036ef961e0298d34e093370485a07790ec2bb9628b02928f3977c70381ba1337e1394601300c2b7b1f05306476302ef0b894ebfadcd01322d9 SHA512 c23fc09ea9cc72c84782a95cfcc59cba5270bbeb24bc50e8aa5349bb22d691c59684c9ca8fdc870733432429e3d9e0a5c660317ee19fa7e8f3fb62c9ebc2dbbd
 DIST openbabel-2.4.1.tar.gz 11618304 BLAKE2B 8fc051e83add9be6456e281a109bd6bbec282a64ffc83309819f0decbf167b4914fbb7f1966e95e103f268754045b804317f51c79a952ace707c6af2bd320125 SHA512 427e678f0a911bd27b9a8a05e60b6e09f113be4e5dd180daaf80c28d06368e52b57501261755ab3817a8d31f2754db24471fd0ceee706d029386d6f70800e9c6
 DIST openbabel.png 29060 BLAKE2B 8d217d92125cc73462437411dd4e0cc05179cb0934f5ed15a307acc6b549b8ebab250a48a05ef7657f48c6df394f37da9b659de61efb1477b79b573a5b393ad3 SHA512 bbcaaa37663b526c9038ccb9edaf05ccc3ad1a861739a737f05f363098d8402a10b36e341fcc0aca636e809c6c32db99bf987b41719a0c756bf5e31444d3eb70
-EBUILD openbabel-2.4.1-r1.ebuild 2228 BLAKE2B 7a96aeaf595bb4f948d572537611d4be2b2785637388dcb83e1ec004e9ef5b5f9641d285c52e1fe93e7c6ef176d7c8e3185f57d93c5521e6ec59192a868d496e SHA512 9b4c4c0c8439f8bb0619a22a40fd5bf17de262649c3af22874fb25d104451edfc90eed60dc41fb21cb06a779cc274c53ac8f7ce42534b1e29ed5bfbf7ba0314e
+EBUILD openbabel-2.4.1-r1.ebuild 2227 BLAKE2B aafac15a98d53f80fc3e9e256ff9621d049a4fdbafdc4bb1c8fc1fe83fbb1e97f95ae65706c82536afdf63f022a3e4f9ccdebf6745d14f28c5bc8ce3f1a7298b SHA512 6857dce88ba3c350ddf4b41b639512d9ba19422cee654cf477484198ce66a98685ebc1001fe4e55a4426c149094dec961790a61a14f27dea068b2ec7cbe445b4
 EBUILD openbabel-2.4.1.ebuild 2057 BLAKE2B 265cc20a061747321c4a15b25cb98dbaed80fcca5be79af17fc7a5e391082f4c9df665d0aba15083d70f2511359e88bf119f960bed39d720f3f8d23df0130545 SHA512 f2a276d04439bc9b195c32e528f9ced7d4be7127f8088c45963e91d6220020dfc918b14dc76238e1e10a9fdfeec043dd45460af6766514d3fc5e954f5f85ff05
 MISC metadata.xml 665 BLAKE2B 4657b85c826c006b6d69e06240dd908a72397a32cb0c0512810e22d1b02478eaa3ab460535b300eba653a334a79c81a102007da1a901d6d1dbd04fc5e795df73 SHA512 0555e7c7401dfd5fbeee339302f8eb7a104ad6538db2839d8e89c20ac5ad2184070335677671a58eb91be2780ae485467d33302f3a14d0caab4ae8c0148f03bb
diff --git a/sci-chemistry/openbabel/openbabel-2.4.1-r1.ebuild b/sci-chemistry/openbabel/openbabel-2.4.1-r1.ebuild
index 02f4b074850b..e894bd98ef3d 100644
--- a/sci-chemistry/openbabel/openbabel-2.4.1-r1.ebuild
+++ b/sci-chemistry/openbabel/openbabel-2.4.1-r1.ebuild
@@ -16,7 +16,7 @@ SRC_URI="
 # 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"
+KEYWORDS="~amd64 ~arm x86 ~amd64-linux ~x86-linux ~ppc-macos"
 IUSE="doc openmp test wxwidgets"
 RESTRICT="!test? ( test )"
 
diff --git a/sci-chemistry/vmd/Manifest b/sci-chemistry/vmd/Manifest
index 227f020fbc77..47c4dba195d2 100644
--- a/sci-chemistry/vmd/Manifest
+++ b/sci-chemistry/vmd/Manifest
@@ -3,5 +3,5 @@ AUX vmd-1.9.4-tmpdir.patch 398 BLAKE2B cf61240688f111d4763f458f0e10319a8154c5427
 DIST vmd-1.9.3-gentoo-patches.tar.xz 14804 BLAKE2B 64e5df40ed88c23c924d32636495f0383590f91dbb714e64c73551072bb50d72b4e5f188fb2da58d32e84b4bc96ff0297d7ff1bf02b0481198901c4e12e4ee59 SHA512 5d506d4df5ca4a3edb33d77aeeb440fcb4750a250c77103b99f385f356eb9d71d954173b981d3a50f7a714cfc872587e5040868904e50fa1f6fd69d7e4d9f1b1
 DIST vmd-1.9.4-gentoo-plugins.patch 24618 BLAKE2B 6fbcf2e3bb59765e0980a5ed46f02e29d7b72a313865849c15891f2398d2aaf9afe6069f993a61257572d031556ce523c622858e29611ca6795be6030f4bb186 SHA512 9b8675811992d6392e9ec49cdcbcfd0da99dce1e164be4f8bf9bd07e0582b6b1e1d25f3e90fbc91cad7f94984bd091e644713c136628d0e4cc60e782a855fb63
 DIST vmd-1.9.4a43.src.tar 123955200 BLAKE2B a99ee2bce1024613ad951fc97f4cd4b6f6ad114aea67a0a6644f687c69eae488eb862fd5ea5bff31e12f01a95f6f60be04dad2a82879603b9b457443267bb18f SHA512 3e3d5d7b0d220f070d4978940ff5ab8af531e507a224cdd15e4871e263de64b4ba24e9d964cb680b31f376afbdc08f46cb4070e3cd4a474b9bfe0732c7b3cff0
-EBUILD vmd-1.9.4_alpha43.ebuild 7987 BLAKE2B cc83436e0391fb105ae56fc6db820020318d7c62606f7818d24c8d43001a66a881c75cac9d3a588c36e433e2be61d738b85ad8922bb40f355024e7cb49a613ad SHA512 dd35f7d545edb864c237feb10be0e59a53b6c7367257c6b3404f44af46b1513de5f8e0fbd2078b184be33342f3ddb70d9f349ef7a20563925f0cb1e2de6588d4
+EBUILD vmd-1.9.4_alpha43.ebuild 8072 BLAKE2B 47700192cd23ddf8cec921a94a6b2ec9623f87f79a8e917886dcc9790dda5837c81ddc0c2e0dc4e7906386581c3796826e8b1e03f6ca1a3fb0ebfa1ac50d2f06 SHA512 69baca950f0e64051b6f2d0299873903e7c282bc006a5f107f11d57fa5969de94238424f410a4e628ba2ec387e21e65b6116ccf03c5c67ee7eb3941c04285013
 MISC metadata.xml 778 BLAKE2B 6c4202950f57a4d7a3004e966c761325a0a31ab19fe06a6bd69882bd685e41424953104ff653c03d6cbbcb60bb9aba45fbcec43cd228c4bb57fcb1c63a2bd881 SHA512 b967b71fb9f1b47a9d3b69e6958dfb0314a9f071dade7ed1876e91dfa73188748faf11ef832d240a71745b36a30422bde79de2e9ff8e5ec6b6da4b11b40d19c9
diff --git a/sci-chemistry/vmd/vmd-1.9.4_alpha43.ebuild b/sci-chemistry/vmd/vmd-1.9.4_alpha43.ebuild
index d449af190b42..895f18b3607b 100644
--- a/sci-chemistry/vmd/vmd-1.9.4_alpha43.ebuild
+++ b/sci-chemistry/vmd/vmd-1.9.4_alpha43.ebuild
@@ -70,7 +70,8 @@ pkg_nofetch() {
 	elog "${VMD_DOWNLOAD}"
 	elog "after agreeing to the license and get"
 	elog "https://dev.gentoo.org/~jlec/distfiles/${PN}-1.9.3-gentoo-patches.tar.xz"
-	elog "Place both into your DISTDIR directory"
+	elog "https://dev.gentoo.org/~juippis/distfiles/tmp/vmd-1.9.4-gentoo-plugins.patch"
+	elog "Place them into your DISTDIR directory"
 	elog
 	elog "Due to an upstream bug (https://bugs.gentoo.org/640440) sources"
 	elog "file may get downloaded as a compressed tarball or not. In that case"
diff --git a/sci-chemistry/votca-csg/Manifest b/sci-chemistry/votca-csg/Manifest
index 5256db400e98..6041b6840b5e 100644
--- a/sci-chemistry/votca-csg/Manifest
+++ b/sci-chemistry/votca-csg/Manifest
@@ -4,6 +4,7 @@ DIST votca-csg-1.5.1.tar.gz 708319 BLAKE2B 2ea75cf08dc3005bd08ebe85113d95743fe85
 DIST votca-csg-1.5.tar.gz 429164 BLAKE2B da04bd9ce8e879e9a961006256e03d160fa49fe77aa2f1eff0986b338296b04137bb087ecfabb7f2fc855b0ccd83dc4ddddfd65c43303bf5f2eef0519d27b0ec SHA512 c5a77ded3c9b2582494bea55b464689d566d4155713af823dccc6999f98438444d51fae3948144f82c2aaf3914eee740fe21e8828af689d37ab0b5ffea0605fa
 DIST votca-csg-1.6.1.tar.gz 474044 BLAKE2B 36ededfffe7af5b87b2a031f69afbb9cc727af9454466163312e48c23719f6fe3cb727de96c419ae6e7d4901576013bd76f84d8e7e394cc65df4d83bd1ce30bb SHA512 b8f0f1bf2ca57ee9e2050b4a76e1d725ccb0908314886415f36d4e4554953b4e1c93f7c05502afb77f9b7b5ef3059ebbf7f223b965ba72ae45736798fa2e6ad9
 DIST votca-csg-1.6.2.tar.gz 522982 BLAKE2B e0376e04e7baabaa45cab2cc87ff3d7574a35a4a50d87763bb42232eb6f110904b9fb5cdee0a8f2b4057a441a8ca5e276a8d44e14ec3609301832c2ed18cfd94 SHA512 e1d88cc9d18718f323355736afaf309940234001abb39414dd4990f1ff231ef3e8f71d51c78929c422c296b96f304fa17f6c9671071148ff1446bdc1eb442708
+DIST votca-csg-1.6.3.tar.gz 523225 BLAKE2B 4edb53515957f86f272c0bfbef2d72086432665d97fec4bda6011aaf732a5878c2d85e23d15ac24e5051ae3d11328799b5a0d76cf5c13a1202e11be10fe16b0b SHA512 7804d17f5c79ab6420653e1f1007539edb8c22dab47b0a9c776d726c9ac955ae2e3740bcfa171d9a347b074692be81499329a54e9dcfa53a173a7be082739525
 DIST votca-csg-1.6.tar.gz 464175 BLAKE2B 1871c7edc4b4e848a06049a7c687e906f166312777bdbf5c65be8efe8d5032582fdca9dc7eca453b7013901f409326b0583c79731c68fa2b4e6366f021958b0b SHA512 76cda93023d46a66ae31edcec0ece709ddc70a9be9d098721b945006c197ed3b6cbd1e643158797be518c4fe66f7b23d3e8d8735cbd9e155db3db0d79929cfbe
 DIST votca-csg-1.6_rc1.tar.gz 479265 BLAKE2B c4ba3c81eefd375eea6f8c0b1cd60f9cc80898fb7e8e811ecc286f06d94bd4316edfca277649ec3f7f8b751b2f2928ca2dfe61cc3b1c3060a324ea783c62003f SHA512 6622648ddc3308ca2f8e98d6dbcd28e33a4e0fb44d96ef94ebcaa2e87e5ba3ca2ab83dcc1de4fd0803dbc20ba7192f5fdd2c935b364ed4e2122b5948c10d4936
 DIST votca-csg-manual-1.4.1.pdf 1282641 BLAKE2B 370b7c8997649555fd2360b999cf381c340a74c3747afda23d0e9d346367cc6d14d4e9a0e9ac82184945427d30050dd623dd1b6d8218c6ff3d2f17331987aaae SHA512 e89f41af05eaeb9ea499e8625cc98e2632ec647ec2d8c9c9052dcd4d2935d082b29b51495514e3e06e73ce42b8cda7017fc523a013569378e2bc86bf88ad32d4
@@ -12,6 +13,7 @@ DIST votca-csg-manual-1.5.1.pdf 1263719 BLAKE2B 29e2ce27215787a1121e45ec1e88ce7c
 DIST votca-csg-manual-1.5.pdf 1273566 BLAKE2B edfa2adb942d968cf79499e89342b7aaab64edfbfb6e02f76a66201df0920a58acc17bf4e2e4846d104519df163223c27f283cc5798ec7b64d9317a7728ff8c4 SHA512 da298ab0c27000ccf7fb5793c4252c4e17a969709db2649a5acb56af6208b954312c46a2ea8399cdb879b699e72a0ded0b2fe1bcd26431c6625f36b09c0267a5
 DIST votca-csg-manual-1.6.1.pdf 1248350 BLAKE2B d4433974e38785fb968bd357ed2914515b2a22a78d6417597265bb1420b5af8b7b9849533a5faba571bcf635eff8385b244b2252bf7a20d3adb9318cd7115b03 SHA512 d627a9c7a71b8ac5e8d6ca109f0ea56978706b0dd1408aaf10b75b4b52f40b6150063248477ca2b5922f603e8d582ddd4dec3de73b3991db5fbb7bf204d347a3
 DIST votca-csg-manual-1.6.2.pdf 1241907 BLAKE2B 9d51682099081cb8301eed10e7bb4f3afea89561626da5f3b361939d8d9b4ed15bb49392074bc19c530d413f4913afbf4ce612ee62e0e4d22c30f856a2019cbb SHA512 a85094bfa9ae2fcef52f42af162eb1a94ed30de9d7785aac03d7591177f6982dd315874566ce2671df508a3139ce8816c6becf0e0c1d0bfb9b675063810eb3e7
+DIST votca-csg-manual-1.6.3.pdf 1242192 BLAKE2B 18097cd949b1c874b41b9e0df0ae3815027a5d7fe3d7a3b236ae2aacb269106265e9467a4d78dfefd6f51bcd514727d88500e43d759df0d23f76644833d4b2f7 SHA512 a631670100dd1f26f2fa815b714dc51c7551f2d92d2072af210778cc380bfdcbc70d01c0a47b88b0ea351d73a5fd334db1da8463d21c933d7af3d7af3b10ccc2
 DIST votca-csg-manual-1.6.pdf 1248178 BLAKE2B 5213d55787041db81fe8563febbf130db6aed9233e569039b66d69cfb173131353d45bef824640ee7b0a3fed7821ede4d5a6ce6ffc14d1548499317afdc0248a SHA512 e91d4b8397b67808c9671b9adbaad41fd9a0ede90066e220839d86f21a9bbcd4e433534faf1dfbca106d55af5a6cce0425a5bdfa3eb30ebe14469594da0129ca
 DIST votca-csg-manual-1.6_rc1.pdf 1248403 BLAKE2B b702eff4a36d27d592147f115f4e9080cbf580b6401141a14865395f0cb927c35f60035f92724e71e5edadbbe3e317f93989eb6f2e0a0e7b9f685e56851546d2 SHA512 2514bd2fee4bae787a3f8c07d1f1d90061a2b503255efe0730ed164bb002c7e7ad7309ccd3b5b931994f70b7ed99afde28955d9ea1b34c86df21bfcb8bfb39bb
 DIST votca-csg-tutorials-1.4.1.tar.gz 6339417 BLAKE2B e9acf8e421f6fce4d97be2d51fb559979c6fd3e6b042525cedf32cadeab1dddc5b1aaf80bbbfd387da3bce71672759c2e84d317c789f616dc71834c72a581fff SHA512 896ec9d6b2537a06301046a74c1957708eb96d9854b3ec855fe3457208c142f6fb26a03e323a2644862a1efd0030fcceb1189f73655b984462f0f7127a02de90
@@ -20,6 +22,7 @@ DIST votca-csg-tutorials-1.5.1.tar.gz 5949467 BLAKE2B c6de6084fbb1d2c4ac2ce75d01
 DIST votca-csg-tutorials-1.5.tar.gz 5947774 BLAKE2B d497f1e9282c4cacc070d09d901ad8f5d3042ab3a279aa4d1c3bcd3184dc22231d1f2a75ba0ffe245e6f6300fb740e562b24c8039594ec01307491a6068b55f6 SHA512 00447380fa887178ad02cc4e1425a04fc2fd2babdd4790d387fcd4aa2734dc14dacf4b4444d420937aa0a5b53e90741b44f9a4bca31bdcdae10fbfb8323e9848
 DIST votca-csg-tutorials-1.6.1.tar.gz 5945945 BLAKE2B 18ea7e406acf70e37049b1f8676551d96b20825fba25bb9c1e674b0f94f5ee41bd74ce77619880dfb2e2f1f8fb0b40de9ce8a5e9e9d8470639af057376a19632 SHA512 82d60fcea4859e1caa6138147848427dbdb1ddcf4e0713b6f2d50cd624ceacdbce1ceb8e98fb85d079d8d9de02f501ec8c9236243fe75761e44486f27207249b
 DIST votca-csg-tutorials-1.6.2.tar.gz 5945110 BLAKE2B 2871c89c763c8624deb877f90da10cd2021ec5b10a0d8473c4523b70a179247ad2e809aa5b0aab7c36a324d929b55f3b2070822914043382424b87fbf34ef05b SHA512 40f377a824f6c10be759adf3e1b87dbc5392b00e4a377ba04d998f96aa9b7ceb986c2e5cfac16ea3047f08d2d76deb7e9f3aadfba794f58b8f131861f7a7ff04
+DIST votca-csg-tutorials-1.6.3.tar.gz 5944550 BLAKE2B ab84819cd567f60d05fe4368b077541fe4804dc91040354b99a37aa23831af26047b87d2b987a8eb20c4c588fd4fc099302493ce77b4df70f436fc372ec25a4a SHA512 a05b56272b293b5ec7ea5d413f4d34e023ac3f2fe018548891be71ba925181c05ea758b73a0264ee76626582084e7e9f8972dba66ceed31642d3f35796354b99
 DIST votca-csg-tutorials-1.6.tar.gz 5946764 BLAKE2B 018bd00c86c0a85baf35afd2ea4206c96dee8f948dcbf331b53e6f685b69bf2c909731b15ba3261c86cee9e1960ec5cfa7b2ee0c6dcfabbbbc110789840184ad SHA512 36d3a66c19d230f2002170851345da7063aeef1f29841945b8a182f73922617823815dde5d7289fb0f80e771ac03780adacdf95af4814235edbf69a4772b3696
 DIST votca-csg-tutorials-1.6_rc1.tar.gz 5946622 BLAKE2B 7bf0c7083ca7b148d16f7b77b9f785c11b16a8124a5435522e8c065859f4c2ae560c622f04021918b2683c9955d5a1b674c84fad179319f5fedb86616bbe24e7 SHA512 1c89f95944f8277a995d9d6d7dacfae2ae1be54a9a7b19c53d3464a4bdf5da0556e862033ba0a5f442b1ee5bd79bafd478655856fe266f4285c98e14512ce259
 EBUILD votca-csg-1.4.1.ebuild 3204 BLAKE2B e447a6859d7ee4d722701f96634667529bd183f10dd4affeb2713023edfe52ab73988df7ef912963bd154b893bd2d401d2fd110a729040a2a2c52ec5fd44985c SHA512 df94c127269df2a2eaa9643005eeeae6925b458fbb0cb4d1661757a49e5ab4926a613c532e4df4475b34768e904d2388270c868c9ad675cd110e2b1737153e3d
@@ -28,6 +31,7 @@ EBUILD votca-csg-1.5.1.ebuild 2552 BLAKE2B a64b31b3b6a9297b6ead93e9f5605ace929fe
 EBUILD votca-csg-1.5.ebuild 2550 BLAKE2B 7fb2a4280fca23370169fbf04c3b9251065f06d56d7df29a26f3bbaf642e3296e400a23cc3c7524a830cee0dd881e598569c82bbcfacbec35198dd564d379828 SHA512 9516699dbfab66505053d701a31440ce0ca16484b6b0f60b072f6d5a54740449c90ea96461e08d598933dd7f7803278dbc4e19df381f5b57c541b9d3de90c9d5
 EBUILD votca-csg-1.6.1.ebuild 2369 BLAKE2B a6d8e7e9049f55f2e916614586bb6ec68e1223ea25cff260ee884f94f137afb798c51983ab7df7b54e918fc1b9eb4c315e380b1a4649e361b999753d11e5c210 SHA512 f72714b948a8c0ca93061aeeb9ff3bc358d8b0c0b5e369dbb732569ad302edf9198753e8e0921fae9cab5deb6ef3e5111d921c3fd4c0a4a8ec3deb41afb43825
 EBUILD votca-csg-1.6.2.ebuild 2340 BLAKE2B 97934fdd4b56cfbc58d5c2f47179ed3f747600ae870fe86fc7829fcdecb8e72e67ec129b49cc25e0a04b1dccb878ae79f7e693f59184da4e447eacbceb794b12 SHA512 30e0ef70ef8cf7c791a8579b01440fb7013ed4344a2132e955e17d1b8a5edac7982dae46d796122f8066584583f4b9356a478b512334ec4f0dae647ed4fa8f6e
+EBUILD votca-csg-1.6.3.ebuild 2340 BLAKE2B 97934fdd4b56cfbc58d5c2f47179ed3f747600ae870fe86fc7829fcdecb8e72e67ec129b49cc25e0a04b1dccb878ae79f7e693f59184da4e447eacbceb794b12 SHA512 30e0ef70ef8cf7c791a8579b01440fb7013ed4344a2132e955e17d1b8a5edac7982dae46d796122f8066584583f4b9356a478b512334ec4f0dae647ed4fa8f6e
 EBUILD votca-csg-1.6.ebuild 2365 BLAKE2B 585240513e8b06c9c35aab0dfb75962c59e2d42853837eaa67d86c728c5cd3d8485061a4974c71898caba41d6d44a1cf93ba27c16824427b767f965e8f9a07ab SHA512 38b6ff068367ac79717f9a364b2b6a83824cec0c804af934f15d3f19ca1cf50eddd8b94cc64c0b035724a6abca2f32a40ec598396c646f5a31c0ea0748bff976
 EBUILD votca-csg-1.6_rc1.ebuild 2358 BLAKE2B 5124239dade6f735c1f1da0071e30bf245728431a46f4361271d1eea9962249ff1bcc621db193f69ae04b61343aaafa01c64cfb4a131c6ce83b9135c5a7f39c5 SHA512 a8f2298c212299689a96d4a15e73b851725f45c6ad9fc20610a155625c5d58d1d462ba7c01fdd206fba8b43fe032b65f992ee58107e1245565cb482f8507d6ac
 EBUILD votca-csg-9999.ebuild 2346 BLAKE2B 4d668ea57aae259c3eb414bb199748526ba525b1fb7b8d5a04d85ba4798d89d0b75ea514d3cfb2c45227f545b12a566183a11eb654f96ab06aad270250f36266 SHA512 8365c0e1b29d830dcba136eae22ec834c89dcb07c0c987680b843a9f666411998262cd52ae19fc19efae3339629a4f942603af938029d33ab21dd09201df8047
diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild
new file mode 100644
index 000000000000..c77bb3e40fa8
--- /dev/null
+++ b/sci-chemistry/votca-csg/votca-csg-1.6.3.ebuild
@@ -0,0 +1,92 @@
+# Copyright 1999-2020 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+inherit bash-completion-r1 cmake 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 ~x86-macos"
+	S="${WORKDIR}/${P#votca-}"
+else
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+	KEYWORDS=""
+	PDEPEND="${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-${PV}
+	>=dev-cpp/eigen-3.3
+	gromacs? ( sci-chemistry/gromacs:= )
+	hdf5? ( sci-libs/hdf5 )
+	dev-lang/perl
+	app-shells/bash:*"
+
+DEPEND="${RDEPEND}
+	>=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_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 doc; then
+		[[ ${PV} != *9999* ]] && dodoc "${DISTDIR}/${PN}-manual-${PV}.pdf"
+	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-csgapps/Manifest b/sci-chemistry/votca-csgapps/Manifest
index da02e1913994..907f257ad985 100644
--- a/sci-chemistry/votca-csgapps/Manifest
+++ b/sci-chemistry/votca-csgapps/Manifest
@@ -4,6 +4,7 @@ DIST votca-csgapps-1.5.1.tar.gz 26006 BLAKE2B 8651978c15087fc7332fe229cfc33d8c42
 DIST votca-csgapps-1.5.tar.gz 25975 BLAKE2B 185e759d658c6f763da2d26770766ec8ee05017b4c6a67e13915de04fbf2ecf268f2f800c5e18ef0f38c615340b0db163e886dc98a9395a69359f94dc8773f60 SHA512 20dda9d07ef2f33c9decff2766ece8f24cf2562993b4dfb7dd637d84325b835a6ecd30d34c5cfb9c428dbf72c2b5dfe9fd49d266182704b981db151c3c4ea2e4
 DIST votca-csgapps-1.6.1.tar.gz 20128 BLAKE2B 509f684b84e7ebb718fbcf5b48adc732dc8c6b9f6478269e243dda3c980a5d91a46208863ac6227a07d90f6e2ea4e5cf2b50a7b34b6dbe2567d9a95ede4ee1de SHA512 06e396c20990f7bb22ae8c888a36585b40a61280aa53a521c01128bbaadc1f449f85d4f41380ee3ce290defb64eca285be7dde1cd888f4cb69805695511a5b90
 DIST votca-csgapps-1.6.2.tar.gz 19549 BLAKE2B 8aad4ff143a2073b4d17a4af0766898882ed011be4de814b6dca3cb4c1776fbee925fb4fef4ba1fd20d3aa3097440caeaab7fddb68b35322b5123868e7e2fbea SHA512 f88f8ea41773b846ed7b3b910ad81c58a6dc1aabea5ae8ead030709c095e229b29443213854d358b4fa6518d8373b9a2acab741be2bbc33fec22d8f267f6cfe3
+DIST votca-csgapps-1.6.3.tar.gz 19588 BLAKE2B 2de9490325832cbd0611cc97c7fff9594d1bff281da22ea8f7e5f054361d50dfc38145a627042ef24e91ba9c37de62b6f9efcdd8bd170ee6c0190802fdbce57e SHA512 02215966ef9ea57089e9694cf0a1560f7a62e25dacbce80fea848e9d3d54a26be6174e6b4fe24ba7a6a13b675c0bdb5f407a7c30fc58a6b9c4bd826eb522f0b8
 DIST votca-csgapps-1.6.tar.gz 20130 BLAKE2B 0c34fba42a70f756043aae89f51b94cc0a9c9a85680ed78c56b4c05f834d94c74aff59e4adf6155e5fab81d057da58ec420d843532af57beeaa6e81f82432d92 SHA512 5a85abaf6b09a225604f33f2e0cfb774525159e9bce89efd7ebfc0c9c37342e472503ff51c3065be2a4b87e95671f55164c630477f404f94b0510a83e262352f
 DIST votca-csgapps-1.6_rc1.tar.gz 20138 BLAKE2B 9374911f761fd78f01721e8e10f3b9c14f2ba894735735e4d09f5e29eb1d1b69f4fa081699d7a93abfad2ebe55d6439edbb6db547618e6d2cfbaf7bbc8a79ca8 SHA512 153bd6e537175c9908739c60ce80830ebf57c0686f11b21fc541995cb5355d4a3f7f7ee7d1707bb85f5fc859bf260a3a167450175ffe8feb92044e8018be996b
 EBUILD votca-csgapps-1.4.1.ebuild 653 BLAKE2B 208ae3538fcf42296a4a1077d222a9d6f752648834dc8f74941546fa2bdffb6fd9ea60ad31d124b8de52c3f59c089f48d4395b5166989fec19191076570e1bf0 SHA512 13ab1d118aea4f16664566f4e13965cc46a9e67e37157e23ad8c76a68d5db89b8db5b95104c23cf9cc16f78315dc9f632708cbd3920a545d964e2226dc6f9ff2
@@ -12,6 +13,7 @@ EBUILD votca-csgapps-1.5.1.ebuild 668 BLAKE2B c1a715dcf42281b13819c20b51fc0c16f0
 EBUILD votca-csgapps-1.5.ebuild 666 BLAKE2B de904c4c69f9b223466bc97f646a861a5e1ff64d061389a1a1ac845e7351f9626226354c7c080d7a52ef5db2eddf397b2bf48ce042e168a881cb12da14338333 SHA512 e768e56d45d9e8b4ce2c01358b9de4b876a7a4149947445d388a4a1cffb6ac6882b17cdd794b17eee7abdb75d34c4e108f399c28fbca5ae0b11bbe5d57e07202
 EBUILD votca-csgapps-1.6.1.ebuild 676 BLAKE2B 7e91e674c0e4602b174877aac82562e75f9bcc5a8a5291910f5f801bb8335acc43417594c9a616ebe6fadd72ca165860a2bc3e2b4508e6d8546e1c59542c4cc1 SHA512 4b23fda3ec2857c773ffe2947ede48903f88a664c4e41f07637cbd2859b05c91108295791b53a02a33eab4777c53f89e30fb378721eec402e4abead2c2e8def4
 EBUILD votca-csgapps-1.6.2.ebuild 659 BLAKE2B e0c0b1b95d98f743f356923fae13cd7747dcb3846f2bf066e34624db9080ea16fb171319dc97ed4357d816622ade101375f0e41d9e549496701211916622aeae SHA512 24c0567317c698a1105a6999c8e696c7763fdfb8cb811d3749cbf717028cc6770d03cd56e46aa6b009ae8c40f03fe27fb9db988f007ef4be433191903984711b
+EBUILD votca-csgapps-1.6.3.ebuild 659 BLAKE2B e0c0b1b95d98f743f356923fae13cd7747dcb3846f2bf066e34624db9080ea16fb171319dc97ed4357d816622ade101375f0e41d9e549496701211916622aeae SHA512 24c0567317c698a1105a6999c8e696c7763fdfb8cb811d3749cbf717028cc6770d03cd56e46aa6b009ae8c40f03fe27fb9db988f007ef4be433191903984711b
 EBUILD votca-csgapps-1.6.ebuild 672 BLAKE2B 2737abc16e6a06485fb9e542bd620f3ee1c9b63f4fde290558e0674a4cd2488162d917f8654c108080c9370c49fe027e60fe417d33bf6a6be5d14ebd667dfd4f SHA512 af87122c3f45b6003b314373e2a87035a37f6540221c01f31b40573a9ed9973bb9124f35342e601c9c0667db9ee60042b7aca5dbf495079518d5cf62961da852
 EBUILD votca-csgapps-1.6_rc1.ebuild 665 BLAKE2B 893814bcc1e8413a5c6454c32092aa51e3633f2917aedf47bc928c603554acf064a299208e9a1c8cf58437cebdee00f6d07fd30424540081ef3d0c7f2636d8d0 SHA512 a32d204985dd20ef8389cbfd44f6e45d44542480d0593ddaa17d5976e193db687f26d1e818251325c939552c7e9a1c1f95ec20ca952834cc4a4ca6c4836ea2b7
 EBUILD votca-csgapps-9999.ebuild 659 BLAKE2B e0c0b1b95d98f743f356923fae13cd7747dcb3846f2bf066e34624db9080ea16fb171319dc97ed4357d816622ade101375f0e41d9e549496701211916622aeae SHA512 24c0567317c698a1105a6999c8e696c7763fdfb8cb811d3749cbf717028cc6770d03cd56e46aa6b009ae8c40f03fe27fb9db988f007ef4be433191903984711b
diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild
new file mode 100644
index 000000000000..4f5d6d7d4aa7
--- /dev/null
+++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.3.ebuild
@@ -0,0 +1,33 @@
+# Copyright 1999-2020 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+inherit cmake
+
+if [ "${PV}" != "9999" ]; then
+	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
+	KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos"
+	S="${WORKDIR}/${P#votca-}"
+else
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+	KEYWORDS=""
+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.md )
diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest
index acae167993cd..39884c3ce2c6 100644
--- a/sci-chemistry/votca-xtp/Manifest
+++ b/sci-chemistry/votca-xtp/Manifest
@@ -4,6 +4,7 @@ DIST votca-xtp-1.5.1.tar.gz 14634849 BLAKE2B 84ee9fc531a530ba276a6fd3eccc78dd25c
 DIST votca-xtp-1.5.tar.gz 14637712 BLAKE2B af04de706f0d100968928459a03b6a94a94a211b3f5bd056d123756d40760fb0ada70add429ed5b86e211dbdd3b91aa4cf12e51a260638766d04158e7b5a1201 SHA512 693f34004749edfbabcd0a19dc23b3de3c09858c7c0dfe1e420b92632397971e3687489c1074a489d4d2fd337ddc5749c419869db104c65736e7c01bf12cd140
 DIST votca-xtp-1.6.1.tar.gz 1405246 BLAKE2B b32db1e50ebfd79683ea2bf990293d9dfcf7703f3d95467a3fac5f98ec98e9bf1d29bab079e8f328fab8998144af186e7f47e99d9312763f7d73a1ae364ce58a SHA512 8b1bb235e70c239d0c57ceac65cd384841ea136d61f28bc72cbe2cfb47f9d776d42e06180acd1d8da93d0a0586e0bc3884ed82830d0f31c498ce225ca79a45aa
 DIST votca-xtp-1.6.2.tar.gz 1405868 BLAKE2B 4e5700cec41ede632b97904259040aef2b79f9698547bf508584e49ff5cb16ab627c31732136de67bed3f70af9bf890a25bf511e8d9278821107760fc29441b7 SHA512 64610239ef5b902daa4ff475b4fea194912ef2a50e24214fcecf7d63336208a642c5ae5f02b0f21d04a78acaef224ba9a29b06b9380dbd6a43553e704efc54fe
+DIST votca-xtp-1.6.3.tar.gz 1405361 BLAKE2B 35b73f754f6485c96624e75db7583559601e286d1a782259266f7a4e210ab21615d8ba6d308975483428091bf58a55b8fc96327543c17f8b5786744560cdf239 SHA512 2de786a10a3776b6a6e187cd1c42b173cb912b1169b6283ccd245fac9b2f03a94235b2ff8a372dee83e33f6669211b1f79573b099ad9775971ece79a88ac990c
 DIST votca-xtp-1.6.tar.gz 1404955 BLAKE2B 1599281ea1cd6b5a93b1d91f69a793af7bb9cd2fbf70157e5d40a5bfc72f973f3d97338f92157c2c482ad041f8afda298282b1f83dda66d0bb189bdc07bb5a23 SHA512 cb99c31fe7f1af53b8ccf50cc9cc304ed5c5b5d1a165e1a72a456c0bbf5ac8bb9263c9eff829acc74be348192afbf80fd4d80a2c20d1dd5d7f909b1b50368670
 DIST votca-xtp-1.6_rc1.tar.gz 13586771 BLAKE2B d5b72a7389b77df0570eac0021870bba3fa66a89b3a2df1e08632b1c1827884d101ef8d972762dae35e44e53e7a9fe9278d3204eec09c35d091ab3427b055be4 SHA512 0b54eddcf944967b1d41f75f4887eba9edc3be18b94d319e93e795a24f58a2877d7f60afd806290eacb41d329d1b1206ebaab83874d6be2d5b026f06dbc19dfd
 DIST votca-xtp-manual-1.4.1.pdf 1066873 BLAKE2B 8cbd4b55b013794a19a8b5867b929b8e2d9084e6780d777b2a2bbaea23006f4f4ec5b26bd4a07c59e1c6726f23471eb1756b668636e0c4e656a0807e64197586 SHA512 fdf1147f24785524f5e96020fcd29c32bbeef520eebf6afba32b59d7e777d586c452919478d2734c3f021e558b1147b945cdbc0833402be2b16e5af3a8e37f5f
@@ -16,6 +17,7 @@ EBUILD votca-xtp-1.5.1.ebuild 1628 BLAKE2B a89ea389a31edce013d2e41eca4a0a818fd3f
 EBUILD votca-xtp-1.5.ebuild 1626 BLAKE2B 15b3e63d11348ac376e15769b6106c98144a0ce88bbc7149fcf98bede2f7a29ee4ea066cea67fadf14e60e6dbc6745de4bffa4cf11d6ce6f08d5631fad0af347 SHA512 ac39f8f262a40683ff267dd13ea17cdfb9bd3ba62d698e8e20c98ee1adce53bd002a10dd7805a4ba419ca80a4a3ffd0b3b5c8f9e4b040182eaa6ffd069df114e
 EBUILD votca-xtp-1.6.1.ebuild 992 BLAKE2B ec7860af210b86c57cecb6adb3ef42130f208a60f23f65dadde98ac751cf8dc0981861b5126c2f97b6e7e20e4d6ab78a847c4e644d21fdf741b91784ce85bdfe SHA512 7174ba2da6f0bc38e2532c525a98c2d4e5641bd6879b9a1d5ed133fbfcd0523420398793edb6a86d033b759e8e6fb5550312608639517c50c4d17876ef9a9cfc
 EBUILD votca-xtp-1.6.2.ebuild 975 BLAKE2B 95533f87c2afefb78002e83099299e40b00fc5bd16e8e054810fa60f6d039ae1c35452f1fd14e586e9d8adbadf1293d85e93b0906b324854b0bc71e85231ba97 SHA512 497c6b1c081e56b64ca33bc0089946c32b1b0ec977f38a7bafba976087ea192d70b1535d49394a87b347b68872dd3b91970b647dd8bccc72713556daa955cd61
+EBUILD votca-xtp-1.6.3.ebuild 975 BLAKE2B 95533f87c2afefb78002e83099299e40b00fc5bd16e8e054810fa60f6d039ae1c35452f1fd14e586e9d8adbadf1293d85e93b0906b324854b0bc71e85231ba97 SHA512 497c6b1c081e56b64ca33bc0089946c32b1b0ec977f38a7bafba976087ea192d70b1535d49394a87b347b68872dd3b91970b647dd8bccc72713556daa955cd61
 EBUILD votca-xtp-1.6.ebuild 988 BLAKE2B a0829b922e31fe3e14c60422ebaff3e26da19320b78d22fcdf22de032d9983a98f019a2469ffe9807cc34585fc8655c5a5cc7f80e81c8547e95aa9e569e240c5 SHA512 7643ea1c4b2c123169f8c3a06c4d04e5bccb9070afe70bcbe8c935f956b78ce29c83223e9c54df8915164f0107ffec50b50a639ba0c4407f9cb3e70ee5f93023
 EBUILD votca-xtp-1.6_rc1.ebuild 981 BLAKE2B 029f87e4554e2d353b5ce31f3901b5d18ae56ae4165878066e93d2de5f4ff4c65b9532be077127ec4e605b22ff0c765b841a6f9978cc7e503e50554b0e7ff7b7 SHA512 e2d58abe5b8f8d6b3e2a696a0b0a0f7b27f0af4a88d00d2fc59053dbccd9b7fa840579a5bc3b854bcdf3ce9266d10bacd962d4bada0b5ed325e0074c2d873d3d
 EBUILD votca-xtp-9999.ebuild 975 BLAKE2B 95533f87c2afefb78002e83099299e40b00fc5bd16e8e054810fa60f6d039ae1c35452f1fd14e586e9d8adbadf1293d85e93b0906b324854b0bc71e85231ba97 SHA512 497c6b1c081e56b64ca33bc0089946c32b1b0ec977f38a7bafba976087ea192d70b1535d49394a87b347b68872dd3b91970b647dd8bccc72713556daa955cd61
diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild
new file mode 100644
index 000000000000..116b226b03f4
--- /dev/null
+++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.3.ebuild
@@ -0,0 +1,45 @@
+# Copyright 1999-2020 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+inherit bash-completion-r1 cmake multilib
+
+IUSE=""
+if [ "${PV}" != "9999" ]; then
+	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
+	KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos"
+	S="${WORKDIR}/${P#votca-}"
+else
+	inherit git-r3
+	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
+	KEYWORDS=""
+fi
+
+DESCRIPTION="Votca excitation and charge properties module"
+HOMEPAGE="http://www.votca.org"
+
+LICENSE="Apache-2.0"
+SLOT="0"
+
+RDEPEND="
+	~sci-libs/votca-tools-${PV}
+	>=dev-cpp/eigen-3.3
+	sci-libs/hdf5[cxx]
+	~sci-chemistry/votca-csg-${PV}
+	sci-libs/libxc"
+
+DEPEND="${RDEPEND}
+	virtual/pkgconfig"
+
+DOCS=( README.md NOTICE CHANGELOG.md )
+
+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
+}