gentoo resync : 28.04.2021

author: V3n3RiX <venerix@redcorelinux.org> 2021-04-28 20:21:43 +0100
committer: V3n3RiX <venerix@redcorelinux.org> 2021-04-28 20:21:43 +0100
commit: 40aaaa64e86ba6710bbeb31c4615a6ce80e75e11 (patch)
tree: 758c221bad35c9288d0bd6df9c7dfc226728e52c /sci-chemistry
parent: 8d5dbd847cbc704a6a06405856e94b461011afe3 (diff)
59 files changed, 1094 insertions, 332 deletions
diff --git a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
index 1338b634d927..8f747a7a5acd 100644
--- a/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0.ebuild
+++ b/sci-chemistry/GromacsWrapper/GromacsWrapper-0.8.0-r1.ebuild
@@ -3,9 +3,9 @@
 
 EAPI=7
 
-PYTHON_COMPAT=( python3_7 )
+PYTHON_COMPAT=( python3_{7..9} )
 
-if [[ $PV = *9999* ]]; then
+if [[ ${PV} = *9999* ]]; then
 	scm_eclass=git-r3
 	EGIT_REPO_URI="https://github.com/Becksteinlab/${PN}.git"
 	EGIT_BRANCH="develop"
@@ -25,14 +25,16 @@ LICENSE="GPL-3 LGPL-3"
 SLOT="0"
 IUSE=""
 
-BDEPEND="
+RDEPEND="
 	dev-python/six[${PYTHON_USEDEP}]
 	dev-python/numpy[${PYTHON_USEDEP}]
 	dev-python/matplotlib[${PYTHON_USEDEP}]
 	sci-libs/numkit[${PYTHON_USEDEP}]
+"
+BDEPEND="
+	${RDEPEND}
 	test? ( >=dev-python/pandas-0.17[${PYTHON_USEDEP}] )
 "
-RDEPEND="${DEPEND}"
 
 distutils_enable_tests pytest
 
diff --git a/sci-chemistry/GromacsWrapper/Manifest b/sci-chemistry/GromacsWrapper/Manifest
index 3dc9888be4c9..354392f748c2 100644
--- a/sci-chemistry/GromacsWrapper/Manifest
+++ b/sci-chemistry/GromacsWrapper/Manifest
@@ -1,4 +1,4 @@
 AUX GromacsWrapper-0.8.0-tests-package.patch 594 BLAKE2B 6b2c7c1aebebfbb5222c84e67805806aae714b8c96cbaad568b7ecb2959e38d504ea5a18a1de4bfcbfeea4488b04182d1cdbd0664511bfeb3cae2bd27534e8f7 SHA512 92b0232092ee9230050c114906ea61136d03de7b417d7267ef194c751bc801ab6f35d882681c36bb28949cddbea5e3c1c413df6ec949a073fcccd59b5433fefa
 DIST GromacsWrapper-0.8.0.tar.gz 1205837 BLAKE2B 3627e56df0dc6ba86caac67795416c7c8c187aaa4fac545600d17dcd799cb153feaab61a0f0632e051c4e9c0b4cd74f8e165156873e36bc53571bec78e5fca61 SHA512 da7215216c9a2b52094bb7e43e04f1b429c4893ba67b4bd850fe68e99f338813392fd9d0aa1b19d3398c694be964bc2badbf1b3623420da929ee4abcef18026f
-EBUILD GromacsWrapper-0.8.0.ebuild 988 BLAKE2B 075465aa992911354809b14a183eaf960a1fed8ec30104a68f31fbe736beb9a0b5bbc012cd92935f2d20c80cb3ec6ab7a4fe1935636ab3f069737af4405d074e SHA512 c1ee2e69a58a6a0f6e1dc57bd9f56f5d5df2df72de7e30f3cac996379623b44288b6ece4a26c2401b1179f30244f83961787dfe33704c33e242c4c859f050890
+EBUILD GromacsWrapper-0.8.0-r1.ebuild 999 BLAKE2B 79622ebe01dd515f3f3697700a8493c7ddcbcf92bf64f81e61fbe7924a7ac37639dcb01794e5118e3f447bc5de3962f434610b41e3000961bd212a7261700adf SHA512 0941c46ab84522a06a6c26853ed593ca6ff315dc97d1bbbfe366d60e4aefb4221e10f2faa778030d0a19de9045a2d57ef94d37a0560f272e8ff876264dceecb0
 MISC metadata.xml 482 BLAKE2B 2745b575ac325e9f8c53d53026ca0c67201f1519725c572813c0ad281b4a39399cbf93176e816646aa83f829c0981ee4457e3ab2232ed095f76d5a2068840912 SHA512 4f2efb8d263f20e50928e0c6f0913c65da746b5253a14658273c830b7f95ecc15620f92e87db9670adfd92792e96cc352af528ed4fa1e874977a744d2e15c6bf
diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz
index 330435993006..95348a04517a 100644
--- a/sci-chemistry/Manifest.gz
+++ b/sci-chemistry/Manifest.gz
diff --git a/sci-chemistry/avogadro2/Manifest b/sci-chemistry/avogadro2/Manifest
index a0d491891151..8026a4a2d5f4 100644
--- a/sci-chemistry/avogadro2/Manifest
+++ b/sci-chemistry/avogadro2/Manifest
@@ -1,3 +1,3 @@
 DIST avogadro2-1.93.0.tar.gz 2905461 BLAKE2B db51e4574fdf2a31657b8bef7b06eb0d563484deaae1a6d75649187d6f5fd7b02a99506cfb850e09792555d7c27d9937d0df0f7172fafc3ddcbccaa7502c5bb6 SHA512 8e4e15b6c2d1935f8c585c83761b28a6397bc1dc22cd5f66464d59dd25327b1cffec809af492586be4b56793448f94f9375c16e8a4c4969f7b8f2591049cc5fc
-EBUILD avogadro2-1.93.0.ebuild 1224 BLAKE2B 13b6f9bb19f20fb638cae69b4dd556563b749935a79735a4ad55fdcafe0b590320c6040bf8d147cfa657b7c79560fcb40c13993343bf54ecd750da707c23f142 SHA512 c27577dce2314671c15c47d9dfd4b1c0288503d418cb43b22dfa6c240e70c17f21d99f91915a6d6bd1d529426f7f99843954b69d24f08c42e90ecf6fec9b1846
+EBUILD avogadro2-1.93.0.ebuild 1225 BLAKE2B 7dd01683f6f875b7e66457c6debd02f40ba7860f44e1ac1744088496524074944356518ffcac04603b7b86b09f9172268d1f0b67d4afdcf78f0fc9faeaedca0a SHA512 726f46a48c7087a34eed8fe7ad6ce7a9f4b0bb001850a2915ad6a2b47c0e17d4a082cc10bc4317fa4fe64ba44bc8e132e55ae1a389745d2751fa7bd43602bce7
 MISC metadata.xml 513 BLAKE2B a8b5cff44b4c27be87ea699d76379063c1ccf26ce04ca2052a08a6a5042e915e24cce853300ecffe9594aa23e9c8370b658ce0bd9595e6b231bc3c6fd6e725a8 SHA512 96e91d4b1243015e2e225ef21d261b09d41d67edf52db85a3059ad7d543d4c592d2a7fdd3ed716c4d633446d13151f2e2fef84ea8bfe5a19fa9e9d8fb8132d9b
diff --git a/sci-chemistry/avogadro2/avogadro2-1.93.0.ebuild b/sci-chemistry/avogadro2/avogadro2-1.93.0.ebuild
index b4a2a037987e..82feebc5aff7 100644
--- a/sci-chemistry/avogadro2/avogadro2-1.93.0.ebuild
+++ b/sci-chemistry/avogadro2/avogadro2-1.93.0.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2020 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
@@ -23,7 +23,7 @@ RDEPEND="
 	sci-libs/hdf5:=
 	rpc? ( sci-chemistry/molequeue )
 "
-DEPEND="${DEPEND}
+DEPEND="${RDEPEND}
 	dev-cpp/eigen:3
 	test? ( dev-qt/qttest:5 )
 "
diff --git a/sci-chemistry/cluster/Manifest b/sci-chemistry/cluster/Manifest
index aff262f69648..9ac28a3886c7 100644
--- a/sci-chemistry/cluster/Manifest
+++ b/sci-chemistry/cluster/Manifest
@@ -1,5 +1,5 @@
 AUX 1.3.081231-includes.patch 245 BLAKE2B 6bbe0621d49bc7af8091a5594ebcd52d29d99cc00567eab523186b24c387f5c9af241c7ee53d235c1b56b6a6ea6759d3aeea814e87dd591d585413243be735e2 SHA512 a1261ed2b3f867fe464e1501fa9bc0b1f2909eaf736475e717da95ddbc34ae2938346c0044f7b6d84264a0d85ea5f7b1214caf1c2b12c544876912ff10e2302a
 AUX 1.3.081231-ldflags.patch 842 BLAKE2B 67085c3dd9ca5e97b28481fbf06a0f9b6294bd519eb3639c54b10cd9b11a4c44a48dbfa907cdf9ff8ec68761164e82d415c44ad0c3a551842416759c76d4b7a9 SHA512 9937f88e65ae94595ba2889e7f57d3b295e025d2ebd83817300a7f74a674fab84358e3b7fc9619ba473c586c51bd106e303b096cdb267d8fda05670f7815e9e4
 DIST cluster.1.3.081231.src.tgz 8860 BLAKE2B 4bfc6fe9efa3dbde106ad12df7b23990a748fee5446f16fe4e3cf9232697313bd513366a2283ac732cf0c7306ac65af578155328d0b04e4b5b99536553c9b903 SHA512 af5851ef467458d45ee5f2309c6344ae16145ac371a1b9d0a3d8b5769a18b98877cf7cb65b85f71108d927b0e6c363e06b85a67e7cb2e5e0b41af375cb2db7ac
-EBUILD cluster-1.3.081231-r1.ebuild 664 BLAKE2B 1bb02947160c9306e9fbeb3fbc8197327b4e19d0ee585170ec2769f578e781ca092015f05f368923f9aae5887a491d9e8029db0e36731aa033d18c5691e15582 SHA512 2179d4beb99e86945b2afa8b0951da4f2c59ad13a0070429d7c0a24e0d363ee0a7f12a3710655305be332cec4744e3b22167e1c99986fcb1e22dec2fc46e6d59
+EBUILD cluster-1.3.081231-r1.ebuild 661 BLAKE2B 2c4054b677172ab3d6dd2e6decae4841e20ac1596d2a92b2bbd5ee633b4934db454fd8e21bd5dc71269224037eee673327b0a95433c19c7e3a0d699e38b15e92 SHA512 81883b09e3159cc2ee01756e4809265723ce9176c78de7fa0dc3c56477c25dcc45b73161268bd9972d881bfb008d9c9df406abe12fe347415a8ec5ecc60edc20
 MISC metadata.xml 661 BLAKE2B 602330745970373b72472999d013a804a343da0ea3c2a1ef948d3fea97dfbb1f1533a0322d1b8295a19ea377725d503c36f37316f5168ea815053afde8388b50 SHA512 449c8965bd2f3039effcf1d6fc15fea1708cf5987aee36a4b8c470f85b59f7b04884a796a353f17fd890aa9d2e4ee7b1c25ed969febabaa54e577f8be31ed889
diff --git a/sci-chemistry/cluster/cluster-1.3.081231-r1.ebuild b/sci-chemistry/cluster/cluster-1.3.081231-r1.ebuild
index 955f546926e2..d274ed0d3787 100644
--- a/sci-chemistry/cluster/cluster-1.3.081231-r1.ebuild
+++ b/sci-chemistry/cluster/cluster-1.3.081231-r1.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2015 Gentoo Foundation
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
 
-inherit eutils toolchain-funcs
+inherit epatch toolchain-funcs
 
 DESCRIPTION="Build lists of collections of interacting items"
 HOMEPAGE="http://kinemage.biochem.duke.edu/software/index.php"
diff --git a/sci-chemistry/easychem/Manifest b/sci-chemistry/easychem/Manifest
index c5c420dd34f7..0286e86d8a92 100644
--- a/sci-chemistry/easychem/Manifest
+++ b/sci-chemistry/easychem/Manifest
@@ -1,4 +1,4 @@
-AUX 0.6-gentoo.patch 1770 BLAKE2B c355edd4187e4fc4928cc520b4a58a5aaea314342dd66e9448e4bddf2989d233611eb41ebe6576f745725d67c32bdc1faa76432d8c0d15c45cc19bea42d4c575 SHA512 bf641ed0d0f01d895de9ff5892c475bda14b7d14d44898e02126d3f56bfdad59f425b722031e5e983f7b9633308d6463653422fa16323e06cf22cd3f9b88f261
+AUX 0.6-gentoo.patch 1695 BLAKE2B cff09334811f4f7f40c77edcfd9c160885f906d616d1b36d0a0c61b0c4d03982ebab91cbcacd55fab1e7b152dec6de26e8f6584b8436a20a3d9e8f43621888e4 SHA512 02b9880ff2b8d9ec81ddd8d96f64a9e1dc38810789eedd18ad7cacc0c594914334971fccf735a7103878c8d32e0a3765d5ff57016b4a4feb2e572915bd7c3eec
 DIST easychem-0.6.tar.gz 265458 BLAKE2B 673100e6d01653ea16a70a8384dc8c598c8e113e241851b19882b333c95e6118fc180a1123e770c021245417640310a05a9026e55a57ae589bde59cf9e5b4766 SHA512 83f877d1813287592a460f4dc3769feda88e45d8f77cd728c4055b60521babe253b4432033941ff429c753cfe675a642714052a01736534147398d6972e47051
-EBUILD easychem-0.6-r1.ebuild 807 BLAKE2B 9ae7df3170e694a26e24bf2566e528b0684ffed71efd66a05e1e702792c2afa37413fe4b23eb4b4e6cb65f51b088dc9ba7c29cca6a2f0c50bc590f0592c14e9d SHA512 d725ece334db0466722012c5d045cd8a09cd60dbe8e79a17b855b443cbbe216d8792002afc344bcfffa7bbc068e9ac0e2030e99c8a607eaf8d3912f4a21e5c86
+EBUILD easychem-0.6-r1.ebuild 807 BLAKE2B bbd891d60711b8d4fe68e17fa5f71016479c274bc077d277aa49fd4313046d676fc87514513c5468d3bd52a2408b83bacee0a18cce45cb1951f8d87d48fed644 SHA512 49514e7ac39bea63ea697fade31adb0b7b7dbae28867d7f0e3401d52ef9a5d37a431da0fcd61fb5e2f819cada9794f788f254f0b9c41ba1665946f9bb29887b6
 MISC metadata.xml 758 BLAKE2B e03f2d584016eb1bf52a93b6bbcf0d77734e50ee7e1ab4fb15cfd15032bb28437d994698e9f221dec7dbe88ca7f3234734ec5819ffce8e103a03ca639984ee8e SHA512 e07eda8ec2fd7a721628cf0ccc1a50876f6cd8aff0a27903366ca03587d8c9dbb5cd830da9dfcfe2aa5d6b64eb577b36f3b5173b5fa6e39b19c6e97d8764a825
diff --git a/sci-chemistry/easychem/easychem-0.6-r1.ebuild b/sci-chemistry/easychem/easychem-0.6-r1.ebuild
index f299712514b9..9fbce1815123 100644
--- a/sci-chemistry/easychem/easychem-0.6-r1.ebuild
+++ b/sci-chemistry/easychem/easychem-0.6-r1.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2020 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
 
-inherit eutils toolchain-funcs
+inherit epatch toolchain-funcs
 
 DESCRIPTION="Chemical structure drawing program - focused on presentation"
 HOMEPAGE="http://easychem.sourceforge.net/"
diff --git a/sci-chemistry/easychem/files/0.6-gentoo.patch b/sci-chemistry/easychem/files/0.6-gentoo.patch
index 000e4373b3c2..be6070603086 100644
--- a/sci-chemistry/easychem/files/0.6-gentoo.patch
+++ b/sci-chemistry/easychem/files/0.6-gentoo.patch
@@ -1,5 +1,3 @@
-diff --git a/Makefile.linux b/Makefile.linux
-index 6638394..5da56b0 100644
 --- a/Makefile.linux
 +++ b/Makefile.linux
 @@ -1,5 +1,5 @@
diff --git a/sci-chemistry/gelemental/Manifest b/sci-chemistry/gelemental/Manifest
index 5f208c77f299..1534cc18ff8d 100644
--- a/sci-chemistry/gelemental/Manifest
+++ b/sci-chemistry/gelemental/Manifest
@@ -1,3 +1,3 @@
 DIST gelemental-2.0.0.tar.gz 779052 BLAKE2B 86f98a97acaf84c2bd6e03e991e226f19e65ed9c06fc43c809278d5e6d8b93645aa64ac4983166fad6b6b9b3d0ad5bba7a7cbfe2dccbbe2ea093deaaa8bdfabd SHA512 86b0f59a3508560e3882f40b820d7b24b780bb4d1619df94f3410b0832255deec8e55d11c5ad960f96fc3e16d8a624279bf53bf178bf1dacdfe80a72181e48d6
-EBUILD gelemental-2.0.0-r1.ebuild 951 BLAKE2B efa247655c31b23277e45949e48228aa17c3f57904a1467afbfbe01baad056613e87943c31b10e8e885c1a2e113cf05bb65740777a815e2a0a57e1f87d1d7a27 SHA512 3780ff5c3b1efa1e3ea34c0a38313e24fc5cba8b1abb40e628f6ba8b0554fe9cc218a1b9d97979ed97c558d0939b2b05ae5de64b88a9dac195f5deae35fd1350
+EBUILD gelemental-2.0.0-r1.ebuild 770 BLAKE2B c7b578b3da601e3691b14a1bd8715d67a249e0c029a342871cb039a333291d208d9dd23c8b034a6f36f61dc8e68252efdcd7af67bd8f0f0837f1955d9fc032a8 SHA512 987740e122b7d9128120ce1878ae578d6e8a2cfd67ec7b50be91ca8c98a3d9765160b7ff7eb276f6536ef99a66b3325eab546dd5800a6b60ab7791b1b365f777
 MISC metadata.xml 455 BLAKE2B 7db9d6b4a8896df6385ae2c8c2b8c771c1a6ae82a1072f6d3f9b27fbd7c4d0f3546a03ced3350331d25f48e5631855fc9653a808d49631803f2d526db75b3ac7 SHA512 815bcad86f574f7cb2dfef3205e2a6398f5fd2512395c0c016733d4cb001f70c0003f494a69bc9bc66d675a9eaa89c203ace13f17f4a9f2c6805a34fcf5125d8
diff --git a/sci-chemistry/gelemental/gelemental-2.0.0-r1.ebuild b/sci-chemistry/gelemental/gelemental-2.0.0-r1.ebuild
index 4affe1b9171e..99ac4cd0e9fb 100644
--- a/sci-chemistry/gelemental/gelemental-2.0.0-r1.ebuild
+++ b/sci-chemistry/gelemental/gelemental-2.0.0-r1.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2020 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
 
-inherit autotools eutils flag-o-matic xdg-utils
+inherit autotools flag-o-matic xdg
 
 DESCRIPTION="Periodic table viewer with detailed information on the chemical elements"
 HOMEPAGE="https://github.com/ginggs/gelemental/"
@@ -17,11 +17,13 @@ IUSE="doc"
 RDEPEND="
 	dev-cpp/gtkmm:2.4
 	dev-cpp/glibmm:2"
-DEPEND="${RDEPEND}
-	virtual/pkgconfig
-	sys-devel/gettext
+DEPEND="${RDEPEND}"
+BDEPEND="
 	dev-util/intltool
-	doc? ( app-doc/doxygen )"
+	sys-devel/gettext
+	virtual/pkgconfig
+	doc? ( app-doc/doxygen )
+"
 
 src_prepare() {
 	default
@@ -30,19 +32,10 @@ src_prepare() {
 
 src_configure() {
 	append-cxxflags -std=c++11 #566450
-	local myeconfargs=( $(use_enable doc api-docs) )
 
-	default
-}
-
-pkg_postinst() {
-	xdg_icon_cache_update
-	xdg_desktop_database_update
-	xdg_mimeinfo_database_update
-}
+	local myeconfargs=(
+		$(use_enable doc api-docs)
+	)
 
-pkg_postrm() {
-	xdg_icon_cache_update
-	xdg_desktop_database_update
-	xdg_mimeinfo_database_update
+	econf "${myeconfargs[@]}"
 }
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 66aa1e5dc750..bd642f2438f8 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -1,8 +1,11 @@
-AUX gromacs-2020_beta1-pytest.patch 630 BLAKE2B 1036e06589c24459006f0b579ee89c9d9c4623c7ca32fae90b21646db13280549a23cad717ef7481b03cbf9f2629b6804c0727d4b8c7f3274d0463d2735f976a SHA512 b5880d3a21635892d52b2ac09cbf456194a3db0fa0676bbdd2c2500964da89fbb7f4ebed7ac7843304159bf11f44e279eb505b2af8833127d2e21f10cb254c1e
+AUX gromacs-2020-pytest.patch 1346 BLAKE2B 4b0b34bf4f46ec1acc3d0088ac11323938ee44b700beecc32b083885727d31904649798e38b824a6cf04ea7f9129dbd40e66bdde6e5a88fa4734db51bdf4cc46 SHA512 2c05e243b0e7bb8f9d25051d7bc86463dffa722502586799f0a8ce53bebd24fd0e367b6840365ac4ebc30595ffb8bbccb10a88d0c81148ae198941966cebddb0
+AUX gromacs-2021-nblib.patch 1860 BLAKE2B 3f9d8e5683fee23434ca7bd0d9264eaed5834c3e4164176006fefea27b74ea50e67b743c4d0fa329486545ac1237d9fb288a0fbe7b6a4c06a37c8e85a22cb255 SHA512 1630eacd632519d5440fcae8aba511615ac031ce9828a059308c8ec2f33588c43dc055ab3d435efd622f23a46afa5caa14a6acad5aacb15bed33b9a9be5009f9
 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-2020.5.tar.gz 29148909 BLAKE2B ea439ae95d4af67a77d53182f7ddab702799edab8527c1b6ad20625d21a81f3e3c0cc699fa0b656625bffcca0bdd5a1e104aea4f592ee2db92b4f1a460ad0e80 SHA512 fe38fda36d31aef5ce01a3dbc29c9f50d3cc05b20bb34a9a8f10fda5aecde4f93ca8a3f85433139e1bb88fc23d77916a4aff5a292abaa528bd0e6138e84cba18
+DIST gromacs-2020.6.tar.gz 29196621 BLAKE2B b350fc62fd8eeb3f2b042fa74a4ed42e43a7b74efd8fddb60ec086a814048a52b8625da65fa5c4cf2cb1e22f8347562bc84d38bf34441fc5ebc6abaa38b0eea0 SHA512 4ce4d6b9ae33e9cd2a1ad3313e80acf63ded21dac897b01dbf87df2e318181796ef64c8a1d3e0a6058b972d8d88d00f710cd0277db12f38fc2c9b29772c98bea
+DIST gromacs-2021.1.tar.gz 37971732 BLAKE2B 722a3c21afd9d5ad432b601c99a2d5ebb85012479851d52517559bc113d75424e7509f417fb74f5f935ae6614e01a31e7361e7e673c966964fd73f08621c8415 SHA512 7f9104a3df8aa808940fd380653e43ae716167df717687717d67ddd556a29acc6ba7c2e78ff9b920b145eb521998645bee0b3816438b1398374b6b7a1831513e
 DIST gromacs-2021.tar.gz 35061679 BLAKE2B a7d8bd728480455e5c069392e3921a4f788802ec164ee24241cac9bc7c555cee07ef26853efa61e40a787fa87e6d20af35d56b98ac6a3757ef07fc4176679e19 SHA512 10d9d64b3c2329613a18d861589428841f55bede45e1800aec25246258209be1385aabaa0d5b52425c0ac21804c38b401db76448bb539ff3cf25f8b94e09575c
 DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5
 DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb
@@ -10,13 +13,17 @@ DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6
 DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036
 DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B 1dcde67525d40ababa74d9e8ba2dd3fdef1de7d1018491e102edd71d3a622925f213b5a0812e5448882b4cb5fb578317e8e5029bdc4bd53008aa8441a3d9dea1 SHA512 7c71f36a1cef22562f14dcd233e90ad2fe370ae1a7d3b5268727259b374e12d4754253735ac8745d3738bdbc1cc2067780fda5e393be2ff264f632fe4e0c1978
 DIST regressiontests-2020.5.tar.gz 48541167 BLAKE2B 81f0505090203c970178ca4eba8dfd54d942a20970525cad954833481cd79141fa33fc97e8940ca83cee104ef6b017bc0f7bbed9eddc620a86c818760b3fc261 SHA512 aba67542ed00145cae8de040e4a9074a8a359a529135180e6083b2330934962302349d382d6626bddc6971ae6d44e09c8ea44d5df55ca5fcd038055a1c3e5cc3
+DIST regressiontests-2020.6.tar.gz 48541232 BLAKE2B dbb405bd9168775984de8c9fb9e3fa2398d2790e2e4de23711c51a01dc3ea570d172a35d4924742ad5eda463eb0a885e6924512801e82b241600ceaefd5db70d SHA512 497a9e7d438b0b7b0734a97cf3683baf480ecc056e96b09f1e143c362ff047a4e51e323216750501c954559579716dc024d3c51319bd2c85fa719466ce4330b2
+DIST regressiontests-2021.1.tar.gz 48516304 BLAKE2B 61e49e7a3ce0856cd22a6adc360f476bd4978650e21ad64074d3cd8db1d6109fb86cb91bcb161d00d1e912cf3fa40dd83c07e5cc873dc2177a11d7fb304e7ecc SHA512 c1158b7890e2ff94c6600e531fdceee439f19ee2d18093b8be68fbd18064aae4b035c697ebda4e9b74d61c68d905c26515a41c34a2ac9f8dd8a29c5348ecbab1
 DIST regressiontests-2021.tar.gz 48513192 BLAKE2B e27898ef3936495fce111c8debdafbdaafae07cd9b27c8591cc27695f681fddda34f083d427e5b3afd2f318ff41201eabc915025f1fddef61ae29ceb13f37557 SHA512 e33578d32b929d516614592d0bf4aac4e518cc4f18fee4048d5b73b11f4373494c6d8aa43442e4e2be632c12c058657bce1064be82c515787d57b449c1241e48
-EBUILD gromacs-2018.8.ebuild 6948 BLAKE2B f7258bdf69131e6eff444b9025573822828e7c073086af2a7b6d59b0e140033e1c6ae5a2bb3d3827cae5e52240366dd53fbac03a447b112993d72ddaf0230793 SHA512 274386cdd1b0b14a16cb785e4399104dc2f7a21718f88ed6fd96117b6606f3249159733dc7eb8afb8def3935f43f026444014f1a64f4ff8ea0af1d4a4fb0155c
-EBUILD gromacs-2019.6.ebuild 7269 BLAKE2B 0767855a053171fbeab635ef2c90725df443d78b4c250cb8ec39ac8e7cc2b77550ca33916db655d08d17bcf9258b47a0f98af07c5f3e391cb82ee3fe501a3058 SHA512 69ca23a3b9599e5f55444e19a7478eb48ea0d48f9bbb98c6f9d237757dac008e5b62868cfe374540a902792b458c1f961e47a1b4bb4545ce412a04e54bcb6599
-EBUILD gromacs-2020.4.ebuild 9804 BLAKE2B e0e603b7a61cfe595e2afb365cd5e0282919aec2b12168da9ebab7a2096b6430f136f75bdd37dc2ab9923c8617d4a981a1db5f535e362454fc0cd1b5e6fa2291 SHA512 90857e2afc61d5a32c76e98c1fbaa341226c3f5b3c4495c632c7e7042fa15c96596b6f98aa927eb7c2190e5bdc4c80c4d752cc26410c4a7b0ce3c686d7b7946b
-EBUILD gromacs-2020.5.ebuild 9807 BLAKE2B f9baf5085050cce6339643f1a59a0eef41c41c233a91a2e605bcb95cd6f4e1993a3a987b971d80918652d882c3a498f4bde70161c18d75855a846af10b13947a SHA512 0c82201b205ce5e284a9232702eca8bbf0db20e55ff36f0484cea3d68851381576fed89c8aaa44f57a5b6ea09a0b40e1a1aab07c34a5f5a31d03aebb84ca2f32
-EBUILD gromacs-2020.9999.ebuild 9807 BLAKE2B f9baf5085050cce6339643f1a59a0eef41c41c233a91a2e605bcb95cd6f4e1993a3a987b971d80918652d882c3a498f4bde70161c18d75855a846af10b13947a SHA512 0c82201b205ce5e284a9232702eca8bbf0db20e55ff36f0484cea3d68851381576fed89c8aaa44f57a5b6ea09a0b40e1a1aab07c34a5f5a31d03aebb84ca2f32
-EBUILD gromacs-2021.9999.ebuild 9980 BLAKE2B fbd534374b2883fd921a02e317f48098b7d072774c0079db0044034ccafca8ea2076177930c96a867ffa9fbfc4de0e2a9d3634e2b444bc4480d7443188174e6d SHA512 8b93308f6c350a75458d4ed73d996b8c1e18bc461e300ea7d992d72896a37d3bac6f612a4483562ebfa0c1a9e290301c5dc8ca39fdddd52d14c881010e319fcc
-EBUILD gromacs-2021.ebuild 9980 BLAKE2B fbd534374b2883fd921a02e317f48098b7d072774c0079db0044034ccafca8ea2076177930c96a867ffa9fbfc4de0e2a9d3634e2b444bc4480d7443188174e6d SHA512 8b93308f6c350a75458d4ed73d996b8c1e18bc461e300ea7d992d72896a37d3bac6f612a4483562ebfa0c1a9e290301c5dc8ca39fdddd52d14c881010e319fcc
-EBUILD gromacs-9999.ebuild 9980 BLAKE2B fbd534374b2883fd921a02e317f48098b7d072774c0079db0044034ccafca8ea2076177930c96a867ffa9fbfc4de0e2a9d3634e2b444bc4480d7443188174e6d SHA512 8b93308f6c350a75458d4ed73d996b8c1e18bc461e300ea7d992d72896a37d3bac6f612a4483562ebfa0c1a9e290301c5dc8ca39fdddd52d14c881010e319fcc
+EBUILD gromacs-2018.8.ebuild 6941 BLAKE2B 84160857aa16b5ae72448939de39b3ca8876be81ced306fbc1f3ecc5de6964daea2fb3c895212e5b6357aaa19f82e5b77f286a11810d286974e266be7ae2ab71 SHA512 a1227cc71d33cb6fb10750c9132d75f1430728ec0e424f501b7c6ea96d7b00ff94c78a574509c68de5a4d19392589f9b74d851d7e4232c7e0f8a45da7575692b
+EBUILD gromacs-2019.6.ebuild 7262 BLAKE2B a4fbc3f39c5969fa9368f0f54311865e8a6d5e8ff309ac7fba3f7bfabea6bb2c0a431b8cb7a3c0cab93dbc335301ffc05ea619420e6e3487580f03f5a8e10971 SHA512 1e6b3b5d81263b6f1614f8e8428a3480bd8c3c0ac82fb560c29ffff540a25ecf5b52b1d71f32cc2655293df489bf16ca74a976f05bcac8256309c9eed27df948
+EBUILD gromacs-2020.4.ebuild 9795 BLAKE2B f4ca74c339366934549d4ae69fe84e30096689f7ebcfc4d6f869fdbe5abc31d47dd0d6d5c012fbb185ba157f37c484e3ce7b3f621237d78d050c1883415f06fb SHA512 7449123e710167fef7b96bdb18f1f719903dc09623c7c8bbadcac5e820e602c4f79dcf737fd105bfa6dc9c41ef27e8df602fac08306d334e91a7395376235888
+EBUILD gromacs-2020.5.ebuild 9798 BLAKE2B b35869bc8fe3a0df94a022d60f38be93a949780b5b40f4c97158ad84a8cd7469684c38bc12d2836c2e4a816b284435cf2ed9d385c128177667b96d391efe72da SHA512 30bf8ab69e895366ee3b288ba03fcbd886d22f712245a4a488983419d0ea0df11c9571609d193ec83613f1491061f3d7702a1d7a66a51ba0edc6e3ec83f5d4f3
+EBUILD gromacs-2020.6.ebuild 9798 BLAKE2B b35869bc8fe3a0df94a022d60f38be93a949780b5b40f4c97158ad84a8cd7469684c38bc12d2836c2e4a816b284435cf2ed9d385c128177667b96d391efe72da SHA512 30bf8ab69e895366ee3b288ba03fcbd886d22f712245a4a488983419d0ea0df11c9571609d193ec83613f1491061f3d7702a1d7a66a51ba0edc6e3ec83f5d4f3
+EBUILD gromacs-2020.9999.ebuild 9798 BLAKE2B b35869bc8fe3a0df94a022d60f38be93a949780b5b40f4c97158ad84a8cd7469684c38bc12d2836c2e4a816b284435cf2ed9d385c128177667b96d391efe72da SHA512 30bf8ab69e895366ee3b288ba03fcbd886d22f712245a4a488983419d0ea0df11c9571609d193ec83613f1491061f3d7702a1d7a66a51ba0edc6e3ec83f5d4f3
+EBUILD gromacs-2021.1.ebuild 10010 BLAKE2B c59a67bf283dc238fe2de9c8d221fdb096c34f7625f843bfcfd7e1ca15727d78b696ab7d893faca1b0f0dddb5cfe58bcb1fef613a9c9c078c78c3d535970ffd3 SHA512 39a9adcea4d81dc56c46788fe516ccf6ab18be021daf6eea959a38e3452a52b1b6e0ae6a6c23d768053ca146f127d211b660fa4ac31cd72c93b035d2178b1280
+EBUILD gromacs-2021.9999.ebuild 9920 BLAKE2B e5e42747bfb0d91070e9c08a9c3f70c506b5f363cd46565ab7da47cda771efd1219d8a24ea5cc92594f86eb2acf076b264edf5cbd53c3824d8daf733adf30ac8 SHA512 42aa5e307f3863614e7048bdd557937003f2f92f8f13a2a980fc3ab7a7bce896cec760b31170961239ef14e4eaba7e5ff086e3380c0d158588ea8fc27acf2616
+EBUILD gromacs-2021.ebuild 9971 BLAKE2B f7d25d846b6beba6e245d0e099d662df821c278d2f01d2dfc50586aa3718ad7928637c27af4f617b450c20c1e143fef89d8708329c706854c4f0bbde291154f6 SHA512 573f606f563c9902d4277277db09f7b8d829fdacef39412fc0f0fa77f681f5f2c5bbc1bcef24a1c4ba7b42bff51b2d2134b417b5f17d843fba1c948a53c2ded6
+EBUILD gromacs-9999.ebuild 9920 BLAKE2B e5e42747bfb0d91070e9c08a9c3f70c506b5f363cd46565ab7da47cda771efd1219d8a24ea5cc92594f86eb2acf076b264edf5cbd53c3824d8daf733adf30ac8 SHA512 42aa5e307f3863614e7048bdd557937003f2f92f8f13a2a980fc3ab7a7bce896cec760b31170961239ef14e4eaba7e5ff086e3380c0d158588ea8fc27acf2616
 MISC metadata.xml 1173 BLAKE2B 768befbbd08adbd39f92bb715798a7ff8d0559bb3dfc3bf58c282ae687d4946f06b32c5a75544dcc33b83e5a874538712021c8ecbee5a989a6f045d752ab359b SHA512 24363e3136b7c81288798ac01f779cf9c06c32482c0b5acd6d1c5f2a66733ddfdf35de661cedb6a23e1a5de08c012b79e6d2903172aee139a675897e5c72e7d3
diff --git a/sci-chemistry/gromacs/files/gromacs-2020-pytest.patch b/sci-chemistry/gromacs/files/gromacs-2020-pytest.patch
new file mode 100644
index 000000000000..cc7730afecb9
--- /dev/null
+++ b/sci-chemistry/gromacs/files/gromacs-2020-pytest.patch
@@ -0,0 +1,35 @@
+From e4e1263776844d660c471e3d1203acf54cdc855f Mon Sep 17 00:00:00 2001
+From: Alexey Shvetsov <alexxyum@gmail.com>
+Date: Fri, 23 Apr 2021 13:21:24 +0300
+Subject: [PATCH 2/2] Allow to build python part without build testing enabled
+
+Signed-off-by: Alexey Shvetsov <alexxyum@gmail.com>
+---
+ python_packaging/src/CMakeLists.txt | 6 ++++--
+ 1 file changed, 4 insertions(+), 2 deletions(-)
+
+diff --git a/python_packaging/src/CMakeLists.txt b/python_packaging/src/CMakeLists.txt
+index c75549fc82..4f983fdd5f 100644
+--- a/python_packaging/src/CMakeLists.txt
++++ b/python_packaging/src/CMakeLists.txt
+@@ -1,7 +1,7 @@
+ #
+ # This file is part of the GROMACS molecular simulation package.
+ #
+-# Copyright (c) 2019,2020, by the GROMACS development team, led by
++# Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
+ # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ # and including many others, as listed in the AUTHORS file in the
+ # top-level source directory and at http://www.gromacs.org.
+@@ -252,5 +252,7 @@ endif()
+ # to the `check` target. Normal usage is to first install the Python package,
+ # then run `pytest` on the `tests` directory. Refer to gmxapi package documentation.
+ if(NOT GMXAPI_MASTER_PROJECT)
+-    add_subdirectory(test)
++	if (BUILD_TESTING)
++		add_subdirectory(test)
++	endif()
+ endif()
+-- 
+2.31.1
+
diff --git a/sci-chemistry/gromacs/files/gromacs-2020_beta1-pytest.patch b/sci-chemistry/gromacs/files/gromacs-2020_beta1-pytest.patch
deleted file mode 100644
index 452987f38b96..000000000000
--- a/sci-chemistry/gromacs/files/gromacs-2020_beta1-pytest.patch
+++ /dev/null
@@ -1,12 +0,0 @@
-diff -urN gromacs-2020-beta1/python_packaging/src/CMakeLists.txt gromacs-2020-beta1-py/python_packaging/src/CMakeLists.txt
---- gromacs-2020-beta1/python_packaging/src/CMakeLists.txt	2019-09-12 05:48:57.000000000 +0300
-+++ gromacs-2020-beta1-py/python_packaging/src/CMakeLists.txt	2019-10-09 17:01:30.845304765 +0300
-@@ -201,5 +201,7 @@
- # to the `check` target. Normal usage is to first install the Python package,
- # then run `pytest` on the `tests` directory. Refer to gmxapi package documentation.
- if(NOT GMXAPI_MASTER_PROJECT)
--    add_subdirectory(test)
-+	if (GMX_BUILD_TESTING)
-+		add_subdirectory(test)
-+	endif()
- endif()
diff --git a/sci-chemistry/gromacs/files/gromacs-2021-nblib.patch b/sci-chemistry/gromacs/files/gromacs-2021-nblib.patch
new file mode 100644
index 000000000000..67ea6f6f63c8
--- /dev/null
+++ b/sci-chemistry/gromacs/files/gromacs-2021-nblib.patch
@@ -0,0 +1,53 @@
+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.ebuild b/sci-chemistry/gromacs/gromacs-2018.8.ebuild
index ee771a89ea31..dfe7923415e4 100644
--- a/sci-chemistry/gromacs/gromacs-2018.8.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2018.8.ebuild
@@ -5,7 +5,7 @@ EAPI=7
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-inherit bash-completion-r1 cmake cuda eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
 SRC_URI="
 	http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
diff --git a/sci-chemistry/gromacs/gromacs-2019.6.ebuild b/sci-chemistry/gromacs/gromacs-2019.6.ebuild
index da2db70a9742..37058195e940 100644
--- a/sci-chemistry/gromacs/gromacs-2019.6.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019.6.ebuild
@@ -5,7 +5,7 @@ EAPI=7
 
 CMAKE_MAKEFILE_GENERATOR="ninja"
 
-inherit bash-completion-r1 cmake cuda eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
 SRC_URI="
 	http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
diff --git a/sci-chemistry/gromacs/gromacs-2020.4.ebuild b/sci-chemistry/gromacs/gromacs-2020.4.ebuild
index d8b28c2b0a7b..e8417cf59475 100644
--- a/sci-chemistry/gromacs/gromacs-2020.4.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.4.ebuild
@@ -9,14 +9,14 @@ PYTHON_COMPAT=( python3_{7,8,9} )
 
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
-if [[ $PV = *9999* ]]; then
+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}"
+	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
 	inherit git-r3
 else
 	SRC_URI="
@@ -85,7 +85,7 @@ if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
 
-PATCHES=( "${FILESDIR}/${PN}-2020_beta1-pytest.patch" )
+PATCHES=( "${FILESDIR}/${PN}-2020-pytest.patch" )
 
 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
diff --git a/sci-chemistry/gromacs/gromacs-2020.5.ebuild b/sci-chemistry/gromacs/gromacs-2020.5.ebuild
index 9b2e7ff39e9a..393fdad3162e 100644
--- a/sci-chemistry/gromacs/gromacs-2020.5.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.5.ebuild
@@ -9,14 +9,14 @@ PYTHON_COMPAT=( python3_{7,8,9} )
 
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
-if [[ $PV = *9999* ]]; then
+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}"
+	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
 	inherit git-r3
 else
 	SRC_URI="
@@ -85,7 +85,7 @@ if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
 
-PATCHES=( "${FILESDIR}/${PN}-2020_beta1-pytest.patch" )
+PATCHES=( "${FILESDIR}/${PN}-2020-pytest.patch" )
 
 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
diff --git a/sci-chemistry/gromacs/gromacs-2020.6.ebuild b/sci-chemistry/gromacs/gromacs-2020.6.ebuild
new file mode 100644
index 000000000000..393fdad3162e
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-2020.6.ebuild
@@ -0,0 +1,342 @@
+# 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_{7,8,9} )
+
+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
+		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+	KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
+fi
+
+ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2"
+
+DESCRIPTION="The ultimate molecular dynamics simulation package"
+HOMEPAGE="http://www.gromacs.org/"
+
+# see COPYING for details
+# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
+#        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
+LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
+SLOT="0/${PV}"
+IUSE="X blas cuda +custom-cflags +doc -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 )
+	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
+	doc? (
+		app-doc/doxygen
+		$(python_gen_cond_dep '
+			dev-python/sphinx[${PYTHON_MULTI_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 )
+	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" )
+
+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"
+
+	# 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
+}
+
+src_configure() {
+	local mycmakeargs_pre=( ) extra fft_opts=( )
+
+	if use custom-cflags; then
+		#go from slowest to fastest acceleration
+		local acce="None"
+		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"
+	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=$(usex doc)
+		-DGMX_HWLOC=$(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 cuda=( "-DGMX_GPU=OFF" )
+		[[ ${x} = "float" ]] && use cuda && \
+			cuda=( "-DGMX_GPU=ON" )
+		local opencl=( "-DGMX_USE_OPENCL=OFF" )
+		use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" )
+		mycmakeargs=(
+			${mycmakeargs_pre[@]} ${p}
+			-DGMX_MPI=OFF
+			-DGMX_THREAD_MPI=$(usex threads)
+			-DGMXAPI=$(usex gmxapi)
+			-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
+			"${opencl[@]}"
+			"${cuda[@]}"
+			"$(use test && echo -DREGRESSIONTEST_PATH="${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}/${P}" \
+				distutils-r1_src_compile
+		fi
+		# not 100% necessary for rel ebuilds as available from website
+		if use doc; then
+			BUILD_DIR="${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_make 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}_${x}" \
+				cmake_src_install	python_packaging/install
+		fi
+		if use doc; then
+			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
+		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-2020.9999.ebuild b/sci-chemistry/gromacs/gromacs-2020.9999.ebuild
index 9b2e7ff39e9a..393fdad3162e 100644
--- a/sci-chemistry/gromacs/gromacs-2020.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.9999.ebuild
@@ -9,14 +9,14 @@ PYTHON_COMPAT=( python3_{7,8,9} )
 
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
-if [[ $PV = *9999* ]]; then
+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}"
+	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
 	inherit git-r3
 else
 	SRC_URI="
@@ -85,7 +85,7 @@ if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
 
-PATCHES=( "${FILESDIR}/${PN}-2020_beta1-pytest.patch" )
+PATCHES=( "${FILESDIR}/${PN}-2020-pytest.patch" )
 
 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
diff --git a/sci-chemistry/gromacs/gromacs-2021.1.ebuild b/sci-chemistry/gromacs/gromacs-2021.1.ebuild
new file mode 100644
index 000000000000..2a4610540b55
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-2021.1.ebuild
@@ -0,0 +1,349 @@
+# 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_{7,8,9} )
+
+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
+		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 -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 )
+	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
+	doc? (
+		app-doc/doxygen
+		$(python_gen_cond_dep '
+			dev-python/sphinx[${PYTHON_MULTI_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 )
+	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"
+
+	# 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
+}
+
+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=$(usex doc)
+		-DGMX_HWLOC=$(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}/${P}" \
+				distutils-r1_src_compile
+		fi
+		# not 100% necessary for rel ebuilds as available from website
+		if use doc; then
+			BUILD_DIR="${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_make 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}_${x}" \
+				cmake_src_install	python_packaging/install
+		fi
+		if use doc; then
+			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
+		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-2021.9999.ebuild b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
index a1ba0b4d74a3..dbeed6f4fec5 100644
--- a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
@@ -9,14 +9,14 @@ PYTHON_COMPAT=( python3_{7,8,9} )
 
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
-if [[ $PV = *9999* ]]; then
+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}"
+	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
 	inherit git-r3
 else
 	SRC_URI="
@@ -85,8 +85,6 @@ if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
 
-PATCHES=( "${FILESDIR}/${PN}-2020_beta1-pytest.patch" )
-
 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
 	use openmp && ! tc-has-openmp && \
diff --git a/sci-chemistry/gromacs/gromacs-2021.ebuild b/sci-chemistry/gromacs/gromacs-2021.ebuild
index a1ba0b4d74a3..069792626140 100644
--- a/sci-chemistry/gromacs/gromacs-2021.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.ebuild
@@ -9,14 +9,14 @@ PYTHON_COMPAT=( python3_{7,8,9} )
 
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
-if [[ $PV = *9999* ]]; then
+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}"
+	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
 	inherit git-r3
 else
 	SRC_URI="
@@ -85,7 +85,7 @@ if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
 
-PATCHES=( "${FILESDIR}/${PN}-2020_beta1-pytest.patch" )
+PATCHES=( "${FILESDIR}/${PN}-2020-pytest.patch" )
 
 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
index a1ba0b4d74a3..dbeed6f4fec5 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
@@ -9,14 +9,14 @@ PYTHON_COMPAT=( python3_{7,8,9} )
 
 DISTUTILS_SINGLE_IMPL=1
 
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
 
-if [[ $PV = *9999* ]]; then
+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}"
+	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
 	inherit git-r3
 else
 	SRC_URI="
@@ -85,8 +85,6 @@ if [[ ${PV} != *9999 ]]; then
 	S="${WORKDIR}/${PN}-${PV/_/-}"
 fi
 
-PATCHES=( "${FILESDIR}/${PN}-2020_beta1-pytest.patch" )
-
 pkg_pretend() {
 	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
 	use openmp && ! tc-has-openmp && \
diff --git a/sci-chemistry/modeller/Manifest b/sci-chemistry/modeller/Manifest
index d514defea079..8ab95b157670 100644
--- a/sci-chemistry/modeller/Manifest
+++ b/sci-chemistry/modeller/Manifest
@@ -1,3 +1,3 @@
 DIST modeller-9.25.tar.gz 44820658 BLAKE2B b3e8a3cc8cc70689a25bc5ed2eee294d67bef8eea9ed4b64d41aba3a27c0bc428ae58e74d734da0eaab7e4fabb213d098b9ba66b9569557159ac7d4a58244b0a SHA512 93f273aba0ec0f884cde5bbcc24769a09386bfc6bf1744d80001e41924b1a682225ba3c554fb9898ef3bfd1fd8451f9458bb92431b20f2f51b01781e79686c91
-EBUILD modeller-9.25.ebuild 3851 BLAKE2B 0eb8c97adb3944b57d226ac4fcbbc2fa4e38b496d301ce2080dd6aaa1a6ae90783cbb70868dd7ca645eec64c9de7566b3d6506519e5663c12df66c5e61756fbc SHA512 838037687a6c277239837caa0538e3ae3ce1c9301f83b7fc0ac85f8195de5dfd8d645415cb789d6359c43b5fbdd0c9a73ffc0fb84c73178efd09ee56433a9811
+EBUILD modeller-9.25.ebuild 3844 BLAKE2B 6190491bec7c4ca0bbca56675b6a5dd36ffe4381ebb779ae9fdb4760e71a04a503ff452e1d45ee297f8474152eb0e91dc10de74184e4bee8c48dac22191a81b3 SHA512 9e44ef9659c7cc6ce5d3c21a4c3706e9fffe38872312c3da1443d6200c6dcf879827537b0e131409f54268658ff9774176580babb3c4506fa216ec51f89b7cd7
 MISC metadata.xml 374 BLAKE2B d93e2ad2f09971909382ad65fc5f5033487979b0694f9dc656439573973f55ce1865e5a30584e55e1c48fdd93898601ac2b11e269fb2b1c5adc3ff8dde66f35d SHA512 1c61c58e1cfbbb42342f7a87625e0044e51523f7a2f7270ecfea537c622965e64195fc88eb8f70fac648a0154a19f4a852b88383de1dcd6e17ff0ac0dc6e22d8
diff --git a/sci-chemistry/modeller/modeller-9.25.ebuild b/sci-chemistry/modeller/modeller-9.25.ebuild
index 468f241f377f..7dd6a1001545 100644
--- a/sci-chemistry/modeller/modeller-9.25.ebuild
+++ b/sci-chemistry/modeller/modeller-9.25.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2020 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=7
@@ -6,7 +6,7 @@ EAPI=7
 PYTHON_COMPAT=( python3_{7,8,9} )
 DISTUTILS_USE_SETUPTOOLS=no
 
-inherit distutils-r1 eutils multilib
+inherit distutils-r1 multilib
 
 DESCRIPTION="Homology or comparative modeling of protein three-dimensional structures"
 HOMEPAGE="https://salilab.org/modeller/"
diff --git a/sci-chemistry/molscript/Manifest b/sci-chemistry/molscript/Manifest
index c4d12f363599..b2d92abfac12 100644
--- a/sci-chemistry/molscript/Manifest
+++ b/sci-chemistry/molscript/Manifest
@@ -4,5 +4,5 @@ AUX 2.1.2-prll.patch 409 BLAKE2B 83eefcd062c9904a06a69ccafa9da14578f102af96ad1b3
 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 1401 BLAKE2B 2c06899f86ce8c75bdc9081866fcf5b81406c2d1aee06284f56157a6a05da03606e98adf12b1ed634945a4da1b5741a6350313ab0a2b366f000abb14262c6b42 SHA512 48ae8900e68d17f886cd1d8ab0f42a154b569cc0368149c223788c6a65423bc963e0631ad90e4ea1e8406badfd1c710d1cb7b6f6d13a4b89cd248062ade0b9b3
+EBUILD molscript-2.1.2-r2.ebuild 1401 BLAKE2B 540ffefe06faf6189bd649131c514066296504ab99b2c1480b2428ef42a84a72e313c29928b7a68d7199916e116796c46126837ea635d82cc791da306293646a SHA512 86f2af9b346e45eeeb096fd6e1a0c46977789307f4acfa5524551f5e6afe08bc19412962da91815c5ba0062a78194b0bd5d8e18eb6dba6cf98e2750c20d71c35
 MISC metadata.xml 271 BLAKE2B a446884cbe7a6789e0bcd82759f57bf1ab7b29c5ab714057ffa821c90f799d1fa9f9310c187ee4c3a8ae2476f6ea9d15f368045779f1581e68d02802c61c884c SHA512 3e6e6047a29e07123b81279cae1de17bc4bd4c3d7d8a8d26560114a18185f473d038fc220fa81c7213fa203ce197bad8b1c272d9b7e41cd770a953fa6308ff92
diff --git a/sci-chemistry/molscript/molscript-2.1.2-r2.ebuild b/sci-chemistry/molscript/molscript-2.1.2-r2.ebuild
index 0628b53b087d..7196e6fbf7f1 100644
--- a/sci-chemistry/molscript/molscript-2.1.2-r2.ebuild
+++ b/sci-chemistry/molscript/molscript-2.1.2-r2.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2019 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
 
-inherit eutils toolchain-funcs
+inherit epatch toolchain-funcs
 
 DESCRIPTION="Display 3D molecules (e.g., proteins) in schematic and detailed representations"
 HOMEPAGE="http://www.avatar.se/molscript/"
diff --git a/sci-chemistry/mustang/Manifest b/sci-chemistry/mustang/Manifest
index 7c13d47c4a56..7fbdd268c336 100644
--- a/sci-chemistry/mustang/Manifest
+++ b/sci-chemistry/mustang/Manifest
@@ -1,4 +1,4 @@
 AUX mustang-3.2.1-gcc-4.7.patch 477 BLAKE2B 1e380b3b4bd96c61e316b7aa150f1e5e290dbb2e9d93876ef31adf6cdb482f5390eb630e34a4a1851bd7f5dfea5d93cadedbb320ad336f48fa87c8a4dbd8be81 SHA512 169e68335093d3400c3294a38246d5e9264f77bbaeab7c047318f8db5934cfed24ae5f0f421f2483e2c9fe8df1db40b8ab48c0dac1c20867f4119011b3e4f52e
 DIST mustang_v3.2.2.tgz 141940 BLAKE2B b90b42df782bd1dbdb387d0d0ab42430c5212b439da84f56a33ca2c746c8937ae330dfb8d634e7d1c5ffd0f6959cd9e4be0efe8f569c452930a3481894c68ec5 SHA512 cb862f860f3cdb3349743c6005a29acc14cde5269df9d61f1100ffdc9a22c1d8e3dd46771371557b823724e79783f8fcb7356c63c6f0c0a09aac09bee407a26d
-EBUILD mustang-3.2.2.ebuild 1103 BLAKE2B 7320fe67ab0e48489cb59a35f44fa3a692bc15fac876c1db6869413f4f7eac419df28a5fb680008e9bcc978ca060912227c9f0f82f057e488e042ce87f732da0 SHA512 3a6cc607780bb4f2a95005867c06e4e24e84e559f356a25cda0586f3cd504af285f8f0d8b453ee6afa07fae52e0b277844d8f1a7e8312d5a8a747026527dd45b
+EBUILD mustang-3.2.2.ebuild 1103 BLAKE2B 0d56516a4ffc44784786ab9b10759dc04bb08ecd906cb281b8174ac4f0af44e67d7f340bfcada2dbf465ee986a3fce0fe9b4cca9fc7dcada3d00d8711649be3e SHA512 9b6e784bd46029c575d68b472693bc98ec788cdc1b415ddc27d492b4a88967af25e2c1d865db3b57307c2ce6a8b863a3a576b178b863646be8aa1c47db9f8263
 MISC metadata.xml 265 BLAKE2B d5a98b9309829a0486c4b8a4336c2d24a0fe34e926d52afd0cc87e16fcc887ca4c18851e58afb33866823121fa8f221a90e0d726dbd85552a4caf66cf03b7b4a SHA512 470f6c178e88c4e83afa46d5e901a45fc2427a779ae832df7fa2d6e25e9e8b4ce77cd3a8fe191e6242d6df3b673f0de6b4f90f1e147aa8b8dd566f18163cc73a
diff --git a/sci-chemistry/mustang/mustang-3.2.2.ebuild b/sci-chemistry/mustang/mustang-3.2.2.ebuild
index 82f1f1deadec..c82add5410d0 100644
--- a/sci-chemistry/mustang/mustang-3.2.2.ebuild
+++ b/sci-chemistry/mustang/mustang-3.2.2.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2020 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
 
-inherit eutils toolchain-funcs
+inherit epatch toolchain-funcs
 
 MY_PN="MUSTANG"
 SRC_P="${PN}_v${PV}"
diff --git a/sci-chemistry/namd/Manifest b/sci-chemistry/namd/Manifest
index 385e3ddc7291..fe6cf97f6233 100644
--- a/sci-chemistry/namd/Manifest
+++ b/sci-chemistry/namd/Manifest
@@ -1,5 +1,5 @@
 AUX namd-2.10-gentoo.patch 4637 BLAKE2B 0439e424f3d2a73378c68052f9d9dd69dc9590b9f83fa4062d4abc156b3b682f0e8a2cffd8a1e1f751f8dfd71d067c0234ba56946773ca9139e73c57e775c631 SHA512 35afda71ad7567d1b2c4c1f4073792d5977edc997ba7a43cf71c8ed32308062edc5cb4923202d599d59ade2f98602a0fac21138ba205a3bf6b681c86a61411f8
 AUX namd-2.7-iml-dec.patch 520 BLAKE2B c16430d1161b9d7e3faf22257d84ff1090eccf906a296f91d4ec0731fa89d23334d5c39c7988f8ac6d5f5020d403d4491dadbe34b1e9800ada81ad18b2448b7d SHA512 50ddf91bcb0e370a98d6fe5329f00ec9a8016f0178e342b086f4b9d4130a41e525ed9d960e92dc83b4372f135ce9d454bef836d3e215fb6ac7933999278efa37
 DIST NAMD_2.10_Source.tar.gz 9200234 BLAKE2B fe348a21309b279640da81ed4dd5447c1e6e467866270dc1730b26d02d5518b45bd662211c3cbe228bd8d9885edb062cf5d245d634bcd38773c36873febd2ee6 SHA512 3712a03841fad76c502ac4e41469162ff78e6152560d0f6855d61d2b5583241a661e2a3e7446029b56a6f6f1100f25cb51b2c3df6571542397961d3bb625bc92
-EBUILD namd-2.10.ebuild 2651 BLAKE2B 49f86253643a8d54f844c3edf47d53ac0ece857d47fead5b12b93885f68d671ec74b0ddb0d3eb998c4806dd41550edbc9950edf658ca83eece5069392bb87a70 SHA512 643d3300a3256dd28c04e2070aaff6bd5720473b7d69f16ac5a641a76ff2c6d98be4e467220b6f4ef00243eeb2198b1d7b8a9a50b781c0281caac9bca7a995ff
+EBUILD namd-2.10.ebuild 2644 BLAKE2B 6d91c9f7f90f2b304c18bb176e7fdfcfff98a077bf8d6ed720b24ee186b5dece164fde49cee6db3f3dff217a53bba76d6d1c00b45ca7633ab1d9fb2a0b53ef46 SHA512 816bc445d23cc15fcf7d17bacb11b7ae4566a7bf135a88f80b7587d9630db0650e0f8b54b828bbbe8454008b6967fc276fbfc347cda351ec4b9e370d08671e08
 MISC metadata.xml 376 BLAKE2B 04d5215096c154f2414dc0475c6510a66b6978bd85169311d4b17303bafea893f8e3c2afb83080d72492c5dc82a62b2522ca079e300c917c00e439da932fee68 SHA512 578a3221496eb1470d9fcac9e784f62bb39591448a35a24e1881b5be69473689770bbc928c5779b76bed8c657b1e44d929093e6a39812d135199e37a0e8938e2
diff --git a/sci-chemistry/namd/namd-2.10.ebuild b/sci-chemistry/namd/namd-2.10.ebuild
index 96b58d22a0aa..76a34c5a0a19 100644
--- a/sci-chemistry/namd/namd-2.10.ebuild
+++ b/sci-chemistry/namd/namd-2.10.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2019 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=6
 
 MY_PN="NAMD"
 
-inherit eutils multilib toolchain-funcs flag-o-matic
+inherit multilib toolchain-funcs flag-o-matic
 
 DESCRIPTION="A powerful and highly parallelized molecular dynamics code"
 HOMEPAGE="http://www.ks.uiuc.edu/Research/namd/"
diff --git a/sci-chemistry/numbat/Manifest b/sci-chemistry/numbat/Manifest
index 9363cbaa95a8..31c9db303cf6 100644
--- a/sci-chemistry/numbat/Manifest
+++ b/sci-chemistry/numbat/Manifest
@@ -1,4 +1,4 @@
 AUX numbat-0.999-gnuplot.patch 2048 BLAKE2B 662ff2337d8a56ba21d1037911dab787ce3faead57a692310e694be4435875c1c7b66a6b756b28c2a2bd8ee29c29b845b794c6f70720c9f7b31810cd8296a083 SHA512 dd646e8f6652a63cb4e1c97830a755629e45d20fa13431f628b66fe8a5062b7bd7ebacddb3dbcca5aeeac3ae0d89f59c61036c1a3639d25fe0426ada77a888bb
 DIST Numbat-0.999.tar.gz 1791471 BLAKE2B 7f6536533fdf6bc3860dc1a7c03ade4896e782c5ecadf1c6a7d70896f4c6ef9f0571796c171012497d7b47b3342c215a5302ed210d7dde3ecdbef170c3f55dbc SHA512 0887f77905bbb476b0d12a7015d5d5745023740acc974ea9cd452de7d38a75a92e6090015127588b38ba62353d38c2be20f57be5df3011b51050c4934dfd206c
-EBUILD numbat-0.999-r1.ebuild 1075 BLAKE2B e9ef3bf4ab2b0c751809a4f412e2f44514637a88c0c03cdbb7c47bb554c1d3ac6f6ae1468c0e304db5743dd83239cc300779e5d8c286d54432562cc40ab0c4ef SHA512 28df0153d08c7656c59212ced742ab2d6c8e3eaefaa96c5f62d44beb2e56e39cc60d51a8dc284187e90b3eb57322f7352137908294508b53b13e79e7e0719a30
+EBUILD numbat-0.999-r1.ebuild 1005 BLAKE2B 7f2925f5d97e688fb8e31768523aa6d0c0e4529f9e5b0cf0acc639b5dd96b79d81e65445f79dc63086142192d9aeeab83dc30fb459338803a903cb54379dd041 SHA512 a4e95f3f0d5df19c46ec0a8c2f647258c0a70fba9447f2f669fe86c3437a2026196c1076adce22c6b41fb445c36bdcc382e3801373460e1ca6ce1992f8c6eb63
 MISC metadata.xml 852 BLAKE2B 623b64ec229e39a4def8e03c4b69e6268abb2a42f7d2337e71d17da183a0ac99b953e820c2875703dfb5a599229ec94cea9f40a4386563acadb5082a835ff186 SHA512 64e5552a677fc7370f68f7f811734ac17144fcb95e23503c962b678a1678dccf22a2d19991eb69dcdf8d4c1c97448d35d7f34654245ebe3fee8b30a0a8fa586c
diff --git a/sci-chemistry/numbat/numbat-0.999-r1.ebuild b/sci-chemistry/numbat/numbat-0.999-r1.ebuild
index 66f5b2ae0652..766c64b1b9cd 100644
--- a/sci-chemistry/numbat/numbat-0.999-r1.ebuild
+++ b/sci-chemistry/numbat/numbat-0.999-r1.ebuild
@@ -1,52 +1,56 @@
-# Copyright 1999-2013 Gentoo Foundation
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=5
+EAPI=7
 
-AUTOTOOLS_AUTORECONF=true
-
-inherit autotools-utils
+inherit autotools
 
 MY_PN="Numbat"
 MY_P="${MY_PN}-${PV}"
 
-DESCRIPTION="new user-friendly method built for automatic dX-tensor determination"
+DESCRIPTION="New user-friendly method built for automatic dX-tensor determination"
 HOMEPAGE="http://www.nmr.chem.uu.nl/~christophe/numbat.html"
 SRC_URI="http://comp-bio.anu.edu.au/private/downloads/Numbat/${MY_P}.tar.gz"
+S="${WORKDIR}"/${MY_P}
 
 SLOT="0"
 LICENSE="GPL-3"
 KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
-IUSE=""
 
-CDEPEND="
+DEPEND="
 	gnome-base/libglade:2.0
 	sci-libs/gsl
-	x11-libs/gtk+:2"
-DEPEND="${CDEPEND}
-	virtual/pkgconfig"
-RDEPEND="${CDEPEND}
+	x11-libs/gtk+:2
+"
+RDEPEND="
+	${DEPEND}
 	sci-chemistry/molmol
 	sci-chemistry/pymol
-	sci-visualization/gnuplot"
-
-S="${WORKDIR}"/${MY_P}
+	sci-visualization/gnuplot
+"
+BDEPEND="virtual/pkgconfig"
 
 PATCHES=(
 #	"${FILESDIR}"/${P}-glade.patch
-	"${FILESDIR}"/${P}-gnuplot.patch )
+	"${FILESDIR}"/${P}-gnuplot.patch
+)
 
 src_prepare() {
+	default
+
 	sed \
 		-e '/COPYING/d' \
 		-e "s:doc/numbat:share/doc/${PF}:g" \
 		-i Makefile.am src/common.h || die
-	rm missing
+
+	rm missing || die
+
 	emake distclean
-	autotools-utils_src_prepare
+	eautoreconf
 }
 
 src_install() {
 	docompress -x /usr/share/doc/${PF}
-	autotools-utils_src_install
+
+	default
 }
diff --git a/sci-chemistry/openbabel/Manifest b/sci-chemistry/openbabel/Manifest
index 782bf7a5fc8f..c030e3c66b6c 100644
--- a/sci-chemistry/openbabel/Manifest
+++ b/sci-chemistry/openbabel/Manifest
@@ -1,6 +1,8 @@
 AUX openbabel-2.3.2-gcc-6_and_7-backport.patch 635 BLAKE2B 4e98dedd149b14d5bb02fb6d2fa03e07242d100c7b41f36f749ff3d587080eeca44aa26ca095d31e0309e45f3780b67deaa97f1177ed35a9b7407bd7c33f78ff SHA512 e1b4402f34d01ced5b4caaa184b4e5544cf47893cfe7958054052b05a57dc34b4d44239a212c7d909f29b9366b83b6df74993f844a20f23748c01272ec093081
 AUX openbabel-2.4.1-gcc-8.patch 707 BLAKE2B 2b40d3e573664d036ef961e0298d34e093370485a07790ec2bb9628b02928f3977c70381ba1337e1394601300c2b7b1f05306476302ef0b894ebfadcd01322d9 SHA512 c23fc09ea9cc72c84782a95cfcc59cba5270bbeb24bc50e8aa5349bb22d691c59684c9ca8fdc870733432429e3d9e0a5c660317ee19fa7e8f3fb62c9ebc2dbbd
+AUX openbabel-2.4.1-gcc10.patch 2317 BLAKE2B a76a4ef8b7502f8a80ebb807d2874d77f2ef5f532fa7b71a398245b737d1d55387121f4c24fc7dda7df47ddac4ad16e9cd12076787bedf0f63872708e9516d99 SHA512 ea37e5c53360728455be3d819c29fc27aa10556451a437e05c71c6a5e2bd5e1cfb4c229ff0e67e6c8ae7554f08b7bb16ad4be9ace36991c9c9f2417574b373f2
 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 2226 BLAKE2B 1342b61d567112528a5d574e0529837d96b53e98ca96a71b05336079f2caf7489b74cf98a83d15d884f19ed24090f1284313cd1b5df552f6482fe6dfa045a40d SHA512 1566ba69f27e97acfbb2950b65844987dc9a21410f42d540e0e3a6c732c151395b80cc6fa371b70414ffcc5b61c445efb6f893653b2b5d353579c73f6804f247
+EBUILD openbabel-2.4.1-r2.ebuild 2178 BLAKE2B fd0d324a28dac54a6b67359b9250ab4331195eeb32c10de46d9d5d4e5c4bce44298eb0953eb06006823b7c6bdc5ab0b7f22b0b3334800e2f06d080a3e24fe311 SHA512 494acf7a358eb01a8bc77713da9135195013833c8bc993adad25221715238e53309719c0e42bdcd8ee076d35b26228946cfad5e08aab3259119db741c27ae5bd
 MISC metadata.xml 665 BLAKE2B 4657b85c826c006b6d69e06240dd908a72397a32cb0c0512810e22d1b02478eaa3ab460535b300eba653a334a79c81a102007da1a901d6d1dbd04fc5e795df73 SHA512 0555e7c7401dfd5fbeee339302f8eb7a104ad6538db2839d8e89c20ac5ad2184070335677671a58eb91be2780ae485467d33302f3a14d0caab4ae8c0148f03bb
diff --git a/sci-chemistry/openbabel/files/openbabel-2.4.1-gcc10.patch b/sci-chemistry/openbabel/files/openbabel-2.4.1-gcc10.patch
new file mode 100644
index 000000000000..88d8c2add64a
--- /dev/null
+++ b/sci-chemistry/openbabel/files/openbabel-2.4.1-gcc10.patch
@@ -0,0 +1,62 @@
+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/openbabel-2.4.1-r2.ebuild b/sci-chemistry/openbabel/openbabel-2.4.1-r2.ebuild
new file mode 100644
index 000000000000..95161d26d6d6
--- /dev/null
+++ b/sci-chemistry/openbabel/openbabel-2.4.1-r2.ebuild
@@ -0,0 +1,101 @@
+# 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/povscript+/Manifest b/sci-chemistry/povscript+/Manifest
index 02b58a98d2f0..8f4bc1240300 100644
--- a/sci-chemistry/povscript+/Manifest
+++ b/sci-chemistry/povscript+/Manifest
@@ -1,4 +1,4 @@
 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 1263 BLAKE2B 11784b37663618506624aa8f3f9b034ee01c387dbb286c226b01c35fcbf6075bb355ed96d7663f8c46feb9da08d2c92ef06521f1b64d0e9a50ffb3453957d2bb SHA512 54cebb95ef03430d1071a894b2a47f118ae0e952bcacc0f80f3d727aa18912d4701a116c97469bf2a37b28e01fa5fe51cf7aa02fe2fb69134bf98465210d4770
+EBUILD povscript+-2.1.2.2.20.ebuild 1260 BLAKE2B e87e2245fe685e882b8c4d794933a89fbcfb7a2d276f6153f89344e7cc79a240df6a76a27d27e02bea9408f1c88afc2ae79bf980a36f63d6e74a25641dd13e26 SHA512 e47e4402bcf2debf0b539db25971b068a7ca9253adebfdf84788d2aa0e0a12b44afa94e3dcff5559c906c480f98216c0ec211f59dcd0873382ac49ac0c2737b7
 MISC metadata.xml 271 BLAKE2B a446884cbe7a6789e0bcd82759f57bf1ab7b29c5ab714057ffa821c90f799d1fa9f9310c187ee4c3a8ae2476f6ea9d15f368045779f1581e68d02802c61c884c SHA512 3e6e6047a29e07123b81279cae1de17bc4bd4c3d7d8a8d26560114a18185f473d038fc220fa81c7213fa203ce197bad8b1c272d9b7e41cd770a953fa6308ff92
diff --git a/sci-chemistry/povscript+/povscript+-2.1.2.2.20.ebuild b/sci-chemistry/povscript+/povscript+-2.1.2.2.20.ebuild
index 905006c1d66c..a2caada48ed1 100644
--- a/sci-chemistry/povscript+/povscript+-2.1.2.2.20.ebuild
+++ b/sci-chemistry/povscript+/povscript+-2.1.2.2.20.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2016 Gentoo Foundation
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
 
-inherit eutils versionator
+inherit epatch versionator
 
 V1=$(get_version_component_range 1 ${PV})
 V2=$(get_version_component_range 2 ${PV})
diff --git a/sci-chemistry/rasmol/Manifest b/sci-chemistry/rasmol/Manifest
index b2c751807965..1578aefbece1 100644
--- a/sci-chemistry/rasmol/Manifest
+++ b/sci-chemistry/rasmol/Manifest
@@ -3,5 +3,5 @@ AUX rasmol-2.7.5.2-format-security.patch 1617 BLAKE2B d9a083ae6c72724359274da5b6
 AUX rasmol-2.7.5.2-glib.h.patch 770 BLAKE2B 1c83587711540a9e2b91b53ffd0836cde27f040c593b7d771eb185edf8e72b50f09d1c38ef0b2510effee95649bbaf3adf7d0340f49a38381bd15200fd94e749 SHA512 d743b89817d0ed2aa551f3a6529e5bcc50c811d79c0deddd50d07a59614cb0c2d71500452ff9aec4b4b84e4985d9851f61aafa30196356aa1724212b5159375e
 AUX rasmol-2.7.5.2-longlong.patch 396 BLAKE2B 68ce4bff3584bbc6331ad5e27171d23e443be2d24b60bbd45dd02d4f04b5531cfd7fdb18904471c85ef107875fb23574f6b3212b78706746cc73c39d09cda801 SHA512 4c3ce01ade36fe8a9512bdac62bcd47268bcc5a0448f4af69b26d8add9cc8495d376bac33a8ae5aeae42fa114a1cba980ce86559bf2d52334257f2e001c011d3
 DIST rasmol-2.7.5.2-13May11.tar.gz 9768769 BLAKE2B dcc9bfe9381ebab6bbf5a12e233490f076ead2388a22e3186421e3489bedde987813b1f65ce7b17ef168389c33d03bd7d4a8162635c0a79b3dc704eade23715d SHA512 c4fd149c002a34d8ce7620a7eed37aa6020acd83fc352a4c16697eb94e6a0377c55455cb6da5fb3f492f879248a6707f677f4b35572f2295b23fc924ddf3128f
-EBUILD rasmol-2.7.5.2-r2.ebuild 2273 BLAKE2B 44264c14a7f44c7577d4624daad6f6e813d621bc26ab1fbbfa848e8f899fdf5db97c74a2c94ac28252573be824696b1586686123a2cf065df4616ec24b0ab874 SHA512 2a5bd8b137e9490415926cd9d7b29f092703d8ae1d9b4f4aeea958eacfead072086e85ce5741ff644c587c6e7c99d7afb375f66f6bfc3330d936b13d9d611f4b
+EBUILD rasmol-2.7.5.2-r2.ebuild 2335 BLAKE2B 3eb46ccf0799da8a5514e963193593ee4319cda48f474c616bb09191e59163c49d922f1c865b43fc5e49abc4e146c0725a66a95527e8ae55aff79368d9ee3ebc SHA512 c67480fea952676dbaee686ca6e6a5c4a7b0750b72ab45247f469c8643ec8a4a46b5d60c89aab531c84666560a3414fc0ccd176dab0ea17094cc7c7db3ff9bc8
 MISC metadata.xml 355 BLAKE2B 71f9b1537eea00556419ae1c9920458d86992e3c0b01083d55ca02f162c420f82e8f52ee8af224573912e2b988497901702962ed3b54342991f22e1eec37ce2e SHA512 98822367149551ef6af6d75e4bd0b9104f1a625a5a17e1a2dad32e7ed83345870dc45392525cfe7e49514eae29f986e8ac2ed253ec22fec94d6152f96620b916
diff --git a/sci-chemistry/rasmol/rasmol-2.7.5.2-r2.ebuild b/sci-chemistry/rasmol/rasmol-2.7.5.2-r2.ebuild
index 6c8eb7c7eea0..534cffb9bba5 100644
--- a/sci-chemistry/rasmol/rasmol-2.7.5.2-r2.ebuild
+++ b/sci-chemistry/rasmol/rasmol-2.7.5.2-r2.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2020 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
 
-inherit eutils fortran-2 multilib prefix toolchain-funcs
+inherit epatch fortran-2 multilib prefix toolchain-funcs
 
 MY_P="RasMol_${PV}"
 VERS="13May11"
@@ -33,7 +33,7 @@ RDEPEND="
 DEPEND="${RDEPEND}
 	app-text/rman
 	x11-base/xorg-proto
-	x11-misc/imake"
+	>=x11-misc/imake-1.0.8-r1"
 
 #S="${WORKDIR}/${PN}-2.7.5-${VERS}"
 S="${WORKDIR}/RasMol-${PV}"
@@ -78,7 +78,8 @@ src_prepare() {
 	mv vector.c v_ector.c || die
 	mv vector.h v_ector.h || die
 
-	xmkmf -DGTKWIN || die "xmkmf failed with ${myconf}"
+	CC="$(tc-getBUILD_CC)" LD="$(tc-getLD)" \
+		IMAKECPP="${IMAKECPP:-$(tc-getCPP)}" xmkmf -DGTKWIN || die
 }
 
 src_compile() {
diff --git a/sci-chemistry/theseus/Manifest b/sci-chemistry/theseus/Manifest
index 742af600c3fc..cb9f38fd30e8 100644
--- a/sci-chemistry/theseus/Manifest
+++ b/sci-chemistry/theseus/Manifest
@@ -1,3 +1,3 @@
 DIST theseus_3.3.0.tar.gz 22548124 BLAKE2B 0ad49f768e1584bf40e90ff6fd0d884b6b27ee59ad31ce75050293b817a3747969ab0c4b4ff982aadbdc5301c1c56522540b78aab045e841c099a80dd546c8e9 SHA512 1fba3e8019a40214defdae13d4721d170ee698337d8efd4e872af22f8ab3cb1fdd52fa9f19a858ee51bc98150692af0c6016033feb0d76f29acaf7fffbb430e2
-EBUILD theseus-3.3.0.ebuild 1499 BLAKE2B 23e60b603438314d0a5068651cfbbe6a9eeec9569a276ca9695eb4a24a5969ee798265085023c734038aabea515f5c9f6b49876569428da10ad08a62ac5a6327 SHA512 edbe86d80416fa9256b26ee95ae77e3973b2cd171e3a6ab02976127b8dfaa7541a1f35f1500afcc7200140a54bc22309bcbeaaa341b5032e6549fb5e85bfdfda
+EBUILD theseus-3.3.0.ebuild 1508 BLAKE2B 26711e23e5c2709dc9addd289c80cd74a877674ebab6bc128d48249cd64cdd7daee2f00e78633e02fb55cc667041dfda3ada6f9354643043be3feacec2d095b6 SHA512 6b2d63c2d988534cb7b0f00e9b5eb20a63c8ad814c38bef94f41fc33d6f2dce826632191ed48952b447995af21958366ad56bef6b9f8b63fafe3085f588fd736
 MISC metadata.xml 271 BLAKE2B a446884cbe7a6789e0bcd82759f57bf1ab7b29c5ab714057ffa821c90f799d1fa9f9310c187ee4c3a8ae2476f6ea9d15f368045779f1581e68d02802c61c884c SHA512 3e6e6047a29e07123b81279cae1de17bc4bd4c3d7d8a8d26560114a18185f473d038fc220fa81c7213fa203ce197bad8b1c272d9b7e41cd770a953fa6308ff92
diff --git a/sci-chemistry/theseus/theseus-3.3.0.ebuild b/sci-chemistry/theseus/theseus-3.3.0.ebuild
index 583bdf1e28c5..dd9c0b802edc 100644
--- a/sci-chemistry/theseus/theseus-3.3.0.ebuild
+++ b/sci-chemistry/theseus/theseus-3.3.0.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2020 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=5
@@ -35,7 +35,7 @@ src_prepare() {
 	ARCHFLAGS = -rvs
 	RANLIB = $(tc-getRANLIB)
 	LOCALLIBDIR = "${EPREFIX}/usr/$(get_libdir)
-	SYSLIBS = $(pkg-config --libs gsl) -lpthread
+	SYSLIBS = $($(tc-getPKG_CONFIG) --libs gsl) -lpthread
 	LIBS = -ldistfit -lmsa -ldssplite -ldltmath -lDLTutils -ltheseus
 	LIBDIR = -L./lib
 	INSTALLDIR = "${ED}"/usr/bin
diff --git a/sci-chemistry/tinker/Manifest b/sci-chemistry/tinker/Manifest
index cf7d425fd094..58eab1647163 100644
--- a/sci-chemistry/tinker/Manifest
+++ b/sci-chemistry/tinker/Manifest
@@ -1,4 +1,4 @@
 AUX 8.2.1-openmp.patch 559 BLAKE2B 254a7b5d5d40bec938420527ad77e4ec96b9cee50392137eab3370df35a00a00b9488b5cd95c4e3c52d4904a6093216a782f52c82c2141cd913c6cf10f2fbcc7 SHA512 799b488ddba95ec75c2f5f97bdba10e297cad12d23239354b7d66af47b4e9ef1496e8f6b8a7446f85827a8303105af7552616bc865a4e8114b89d3e6e3302ed6
 DIST tinker-8.2.1.tar.gz 33015410 BLAKE2B 0b7c94662248761459cf9d681056f5cf9c4d669a790a522f23f800bf355235f6a9f392e008b13d14cf1e17d9725abb6512077c24ff7772108d69c9cf35b43e6e SHA512 5039078781d1ce226456882dd95ad15715f1e91829d26efcdb29ceedc213973883699eb6710b0a162a74208809305b7fee734b175139e6df63d0460fe5751ae7
-EBUILD tinker-8.2.1.ebuild 2247 BLAKE2B ae2b50605eb32edd748884e731dffad61b56c3c4e620cb6db071b032045591cf40ac9ce086e5be8c275f26f863760505edd4cf095233d944a3abb5963aa55e6c SHA512 276d8152b83db1709590fc7be373da5732c81413945f61cccff8135025ff367985f238ae4569a561556a91b748826a3b910ca47cc2d011863bcd5002de514a79
+EBUILD tinker-8.2.1.ebuild 2257 BLAKE2B 3464309efba4ec65effc9fa9c8fbab167116844f51f0101a22b9b964c610458f5daa5324d21affd93880bdd9c00a2b805bc09b1de80cff5dc2f17f45181ebd51 SHA512 51d5cd018b4146e6b68540dc7ec50a5f84c3f4ee2fa71c23417fc0a5005a847cd347d3d2223cdd6366e0a058a03a43ea5d2d1d12dacd7156c3f9f5ea93b01d37
 MISC metadata.xml 265 BLAKE2B d5a98b9309829a0486c4b8a4336c2d24a0fe34e926d52afd0cc87e16fcc887ca4c18851e58afb33866823121fa8f221a90e0d726dbd85552a4caf66cf03b7b4a SHA512 470f6c178e88c4e83afa46d5e901a45fc2427a779ae832df7fa2d6e25e9e8b4ce77cd3a8fe191e6242d6df3b673f0de6b4f90f1e147aa8b8dd566f18163cc73a
diff --git a/sci-chemistry/tinker/tinker-8.2.1.ebuild b/sci-chemistry/tinker/tinker-8.2.1.ebuild
index 5dfafe90e1f4..d181dee95c44 100644
--- a/sci-chemistry/tinker/tinker-8.2.1.ebuild
+++ b/sci-chemistry/tinker/tinker-8.2.1.ebuild
@@ -1,9 +1,9 @@
-# Copyright 1999-2017 Gentoo Foundation
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
 EAPI=6
 
-inherit eutils flag-o-matic fortran-2 java-pkg-opt-2 toolchain-funcs
+inherit flag-o-matic fortran-2 java-pkg-opt-2 toolchain-funcs
 
 DESCRIPTION="Molecular modeling package that includes force fields, such as AMBER and CHARMM"
 HOMEPAGE="http://dasher.wustl.edu/tinker/"
@@ -15,14 +15,16 @@ KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
 IUSE="examples"
 
 DEPEND="
-	>=virtual/jdk-1.6"
-
+	>=virtual/jdk-1.6
+	virtual/pkgconfig
+"
 RDEPEND="
 	>=sci-libs/fftw-3.2.2-r1[fortran,threads]
 	dev-libs/maloc
 	!sys-apps/bar
 	!dev-util/diffuse
-	>=virtual/jre-1.6"
+	>=virtual/jre-1.6
+"
 
 RESTRICT="mirror"
 
diff --git a/sci-chemistry/votca-csg/Manifest b/sci-chemistry/votca-csg/Manifest
index d45414d9fe6a..ddc5a5ef1eaf 100644
--- a/sci-chemistry/votca-csg/Manifest
+++ b/sci-chemistry/votca-csg/Manifest
@@ -1,17 +1,13 @@
 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-1.6.tar.gz 464175 BLAKE2B 1871c7edc4b4e848a06049a7c687e906f166312777bdbf5c65be8efe8d5032582fdca9dc7eca453b7013901f409326b0583c79731c68fa2b4e6366f021958b0b SHA512 76cda93023d46a66ae31edcec0ece709ddc70a9be9d098721b945006c197ed3b6cbd1e643158797be518c4fe66f7b23d3e8d8735cbd9e155db3db0d79929cfbe
 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-manual-1.6.pdf 1248178 BLAKE2B 5213d55787041db81fe8563febbf130db6aed9233e569039b66d69cfb173131353d45bef824640ee7b0a3fed7821ede4d5a6ce6ffc14d1548499317afdc0248a SHA512 e91d4b8397b67808c9671b9adbaad41fd9a0ede90066e220839d86f21a9bbcd4e433534faf1dfbca106d55af5a6cce0425a5bdfa3eb30ebe14469594da0129ca
 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-1.6.tar.gz 5946764 BLAKE2B 018bd00c86c0a85baf35afd2ea4206c96dee8f948dcbf331b53e6f685b69bf2c909731b15ba3261c86cee9e1960ec5cfa7b2ee0c6dcfabbbbc110789840184ad SHA512 36d3a66c19d230f2002170851345da7063aeef1f29841945b8a182f73922617823815dde5d7289fb0f80e771ac03780adacdf95af4814235edbf69a4772b3696
 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 2292 BLAKE2B 09218b100241e4025010215d975195b7d6f17343f4dce8d4a0e1c18b8c2c99d7fba8f0a8e8372ea8a543cd13b96514e2c2e3bec61ba23ce99031c107f30600fb SHA512 68d528d8b8496c65ec30ec8552baf9bd8b74d75ecafb3972c19e3b1d13214dc93215f5f50c96cd7ef0e86cdfce53d1a9da83514c5babc673dd6763a1657464b5
-EBUILD votca-csg-1.6.ebuild 2332 BLAKE2B 4241ebb2ab2c45fdd192eee0fc1ff111ddfa025ac5c1ff0fb98e551ff842ec91b3c299e8e662dedfbc5783707c107ac94df79d18747dba2f7a5e5853e7d4b38e SHA512 e821e4a31d4811abaa8fd05e225ab090c2d67d7bc2e3c399d544ae22fb14a4f6bb2e4f9ce94ecabd11b5c3fe0623523efc2d93fde3428bb6b5d492b366803216
+EBUILD votca-csg-1.6.4.ebuild 2290 BLAKE2B 1fa3398fce620103e69529a1b36f1b21fac4ff633ed602f218a61f8c41471376842c7e51e428bf6da165f225be8c54a6c76107fee7fd691c3cbf2a7fdcfcb6c8 SHA512 b794120a45fc6616873b31989e3d7df64c545673305ef714c189dce6f2725ab2f93e2e5625f38bf34fe6711583088e947ef3407e902ec0be5b5babac72316458
 EBUILD votca-csg-2021.ebuild 2033 BLAKE2B 77fc10474aff5882c3d99133175f67ee51704dd1a32e101a42afb5e4417f3c478b4311f9ed619d62c1eab13328b130cfb1e500ff1e890c518adc0b1fcf167c6c SHA512 de1e8c1d9cb22e75ebc8dc7c043aafb04dce6eaf3d7173f1e745a6578b7236e9f71ce3b75fa5698333eca7c5c74a41337eba3fb4cd5c037e8bf3172bf78296eb
 EBUILD votca-csg-9999.ebuild 2072 BLAKE2B 1b13ee8b2bd47a7bd17fbddf1cc46f3ac38a21ba4c2d6d5a453ef3c55e2894b31c20c0f32d2b335b76d76ca56df6838b2ed6a616ee96e9dcb6fb7981f2f10346 SHA512 561f20660a4db6bca57c3bcf10c69aab2834b0a054c2ce95245a52536a1064c1481840001594cf2bcc4c060e3c407078d9d0b67497bd861d3f0a1df6b0ba3678
 MISC metadata.xml 676 BLAKE2B b3f2e43f5cb505876216b0a329410c9cef1b44a9bbd7e1c61faa4acd00dbe87ea0cebb00ed78dc00b9e1d2b08b95e3c40d25fecc0738c992a3f933e430f94e2b SHA512 14ecd498eeeed1576923d8da9bc5dc98e47c1d162173b7f2419ad367fa84e227555bd0365709be8a456dc5388ea6fa6734fa7df3c82fd4efcd1cf3460c7e12a1
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 4a22a2fb7665..12ea52d3312e 100644
--- a/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild
+++ b/sci-chemistry/votca-csg/votca-csg-1.6.4.ebuild
@@ -13,7 +13,7 @@ else
 	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"
+	KEYWORDS="amd64 x86 ~amd64-linux"
 	S="${WORKDIR}/${P#votca-}"
 	PDEPEND="extras? ( ~sci-chemistry/${PN}apps-${PV} )"
 fi
diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.ebuild
deleted file mode 100644
index 6af82c74dd7b..000000000000
--- a/sci-chemistry/votca-csg/votca-csg-1.6.ebuild
+++ /dev/null
@@ -1,91 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-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-${PV}
-	>=dev-cpp/eigen-3.3
-	gromacs? ( sci-chemistry/gromacs:= )
-	hdf5? ( sci-libs/hdf5 )
-	dev-lang/perl
-	app-shells/bash:*"
-
-DEPEND="${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-utils_src_configure
-}
-
-src_install() {
-	cmake-utils_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 d265f8690db9..3dee00de8140 100644
--- a/sci-chemistry/votca-csgapps/Manifest
+++ b/sci-chemistry/votca-csgapps/Manifest
@@ -1,7 +1,5 @@
 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
-DIST votca-csgapps-1.6.tar.gz 20130 BLAKE2B 0c34fba42a70f756043aae89f51b94cc0a9c9a85680ed78c56b4c05f834d94c74aff59e4adf6155e5fab81d057da58ec420d843532af57beeaa6e81f82432d92 SHA512 5a85abaf6b09a225604f33f2e0cfb774525159e9bce89efd7ebfc0c9c37342e472503ff51c3065be2a4b87e95671f55164c630477f404f94b0510a83e262352f
 EBUILD votca-csgapps-1.5.1.ebuild 638 BLAKE2B 4aab8967b46b38c2202ff567618f8903ae07784d413d3204e5951febfee11bef58b66915f7d441e91a185267b61b72ef77c4c9d476274ec48bf1be9007c49896 SHA512 c2c959e0e9f551807d4cc395346159529669b4ad87b6550a20d281c4a27e93dd98d6288869b9bd9548e2f228fe451ed4327351faa6340518c6be3e074c1f0bc7
-EBUILD votca-csgapps-1.6.4.ebuild 602 BLAKE2B 971f950ceae2c75e048cd710be75d5bc6d35b77e4d6944ef03fa8d812705017f094c94119910b376a75afe3cf41805759293edc441d98cfdc46e389f6df43835 SHA512 b577565d5d5b8d38643c6e4b3e0c5159bb3c2d96e97f232fbe776790d5785ba1e1c5046fce2e940ce3ff2910d236ffb02cf2984c0e44e50e33a447dbad9da8e0
-EBUILD votca-csgapps-1.6.ebuild 639 BLAKE2B e13211e82d52b68a1e8b734b79b0c3541e4c356749ece251750f0ae4bce7d05aeaf0116061a185e4a69aff487e9fa21922d498b802363aa69f70feee064ebcc1 SHA512 c17fee9eb368026bd7ab2cc242ae1df456d68439ed13b4d8feaa54a26c70a1472effa2dac773f0d5d6ab78110622a94cb30cd54bea765760acd8b352f41c6897
+EBUILD votca-csgapps-1.6.4.ebuild 600 BLAKE2B 1c09b68b2bf4497dd45335823296fbc3ec9e11c12588ed1d7d1ba261bc61d14b7260c2618922cfa09f7303525ed3fec4c1d744fb855f05ae29001c53ef2d9a4d SHA512 5203f67e3ac3c96f807ba42d7ce6b9daccdf71fb51422e204908092e44a5ddb89eb33a5c44ea6dbf571cf7ad2b5f3c826d01ce90a51f64514c61ae41473dd1f2
 MISC metadata.xml 457 BLAKE2B 9d392be6c061ebd3d975308065fcdec4ee061268f4b8b79e122b183d2e4f7259fdb9e165b8b3f030f1edbbc4f112757b1de7a50929ac112d5633143f9585699a SHA512 42a8ccad09d35dd4677b70005606582207747ae39d62a7ea75e2f5de28f887fee4265c8ae3b38e5cdb3017cc84c8902e2a525ae31fa5dd0aa00369e9b428f563
diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.4.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.4.ebuild
index bc3c61b39c2a..132c6fce4013 100644
--- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.4.ebuild
+++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.4.ebuild
@@ -10,7 +10,7 @@ if [[ ${PV} == *9999 ]]; then
 	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
 else
 	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
+	KEYWORDS="amd64 x86 ~amd64-linux"
 	S="${WORKDIR}/${P#votca-}"
 fi
 
diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild
deleted file mode 100644
index c3d00dcd7af6..000000000000
--- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild
+++ /dev/null
@@ -1,32 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-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.md )
diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest
index 41b68fe052cd..a720c673de91 100644
--- a/sci-chemistry/votca-xtp/Manifest
+++ b/sci-chemistry/votca-xtp/Manifest
@@ -1,8 +1,6 @@
 DIST votca-xtp-1.6.4.tar.gz 1405299 BLAKE2B 9d4e9d3f87e0c6be886df77bf52f9d8c0b4010fb1d77621a51b739986f3f5d70c85637c0d7b4d6a8a06d7dfc7e70ff5491bdc833a1b9da6fe1e8a9742a82d220 SHA512 f35e9605f4ac92547c801b254de792b5c3bf40200e8636869467997412357251df08f88ad851bc76cb0ba15428f06f28dbd4f64043a7612273468c8d653e52af
-DIST votca-xtp-1.6.tar.gz 1404955 BLAKE2B 1599281ea1cd6b5a93b1d91f69a793af7bb9cd2fbf70157e5d40a5bfc72f973f3d97338f92157c2c482ad041f8afda298282b1f83dda66d0bb189bdc07bb5a23 SHA512 cb99c31fe7f1af53b8ccf50cc9cc304ed5c5b5d1a165e1a72a456c0bbf5ac8bb9263c9eff829acc74be348192afbf80fd4d80a2c20d1dd5d7f909b1b50368670
 DIST votca-xtp-2021.tar.gz 2192166 BLAKE2B bcacdfe92b8c9fbbe2fe949d7096c09928ef7ece3cc4e40adbf58f2894036588762f9905bce1a1595bea99d1dfb8bcd99f395bed2ce7b94eeaf51b1c33719558 SHA512 1444fd0a64a684fd2b1327a9c3af067ea812190fa95cab5f3bfcc7aae932cc7469d07fc219871ca594496fbfe74e277d3b6ccfbd7d5c24c162623515ee2fef0b
-EBUILD votca-xtp-1.6.4.ebuild 918 BLAKE2B 5ed068af82c39ebe9a67e34157f4382a0b79048110305660eeac7d714d21376768ad63c6311f218d7c58c757201472190c69b6bbdc570fcd28d34291f9f20568 SHA512 370253c1fe351fe528502b221cd7c7f1cd05331313fbbfd974ef0ba2c85f8247fbe9d2fbe14ca180954b04e52c33458c636f4a1c41eda78ed689fc26723e117a
-EBUILD votca-xtp-1.6.ebuild 955 BLAKE2B 02248b9fd6aff495ba7362e836e78540c489696c8035b2dc36494d2574a4eabdb9e89e41f277ca59e1b6b0fc0929ed2e1ed5d4fb7a302b7f3ee4c02199006004 SHA512 c7094ef6df89b323ab69f7dc369bbf88758c35803dcfa8bf2acc9390b34fc556aef3917c1167b8303870c85b507940798a4286460483ecb8a7016baa762728c5
+EBUILD votca-xtp-1.6.4.ebuild 916 BLAKE2B 3f322407b39ca300186e1e283a6a85749b79518cbd7355577992fc4eeb7931c419e018a384a29d1e84becc5a7c94f7905c96d26cf6a750a9b0124ea35a40bd7a SHA512 65a479d3292c7296cbfb6543fe47e54f2824705dcbc2b2e75f6f2f4fda9f827ce15904aacff59c927061547a45c940eebef4f4fa3e3bcb226f401a6817dd74fc
 EBUILD votca-xtp-2021.ebuild 943 BLAKE2B a0596dab1f69c3c8e9afb3699b44ab0e49cd4e8f5ef6a397eed39ed051e13f0b457ca0b0e225329dcf73bc58799d4e3fc217805784f936d9e1ee09c3586bd998 SHA512 9c4688a19b3a4ef75c79a0500f253aaa1a99d38ed4e56948e4743ea03e734e613be845b56d084c67d783a8e76cd4ebc2888b94bfe3c6e67a9799bc22af6ff19b
 EBUILD votca-xtp-9999.ebuild 1073 BLAKE2B a9c1b41b9c84fdc31a6203714b183bb5d119e14e4a7e7c439d854c8f484bfab1e7f7f547b47ca059a080d667db36acf1311f406c83bcae3cfadd99c2262b8c39 SHA512 158015f6f79d215ab8a443cec0b104992e3ccea07356ea7a1c24790d8f0ee67eacff1f238fac30a5f9f522b131a599d6ea9fc6ed943c9889203826c7a9ea8849
 MISC metadata.xml 453 BLAKE2B 51ee11d9c55f15fd0382a7c422d1c12364901a5ac257f57d04b91b8ca77acf9c1eb709879bfc6042b577961352cbc4e31b01ece3a8c650eaffa9b4ebc6d385fb SHA512 892c8f84df6bd19e969b372def9a485be9121d8f7ab410b532529980298e57d0705f73fac409d8f251449cf2119dd3f28133e08d21d0e73b27d5ec0e9a3f205e
diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild
index d9f436b0316c..6a0bba5928b3 100644
--- a/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild
+++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.4.ebuild
@@ -10,7 +10,7 @@ if [[ ${PV} == *9999 ]]; then
 	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
 else
 	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
-	KEYWORDS="~amd64 ~x86 ~amd64-linux"
+	KEYWORDS="amd64 x86 ~amd64-linux"
 	S="${WORKDIR}/${P#votca-}"
 fi
 
diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild
deleted file mode 100644
index f05d152ddbf8..000000000000
--- a/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild
+++ /dev/null
@@ -1,44 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=7
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-inherit bash-completion-r1 cmake-utils multilib
-
-IUSE=""
-if [ "${PV}" != "9999" ]; then
-	SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz"
-	KEYWORDS="amd64 x86 ~amd64-linux"
-	S="${WORKDIR}/${P#votca-}"
-else
-	inherit git-r3
-	EGIT_REPO_URI="https://github.com/${PN/-//}.git"
-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
-}
diff --git a/sci-chemistry/wxmacmolplt/Manifest b/sci-chemistry/wxmacmolplt/Manifest
index 4debb3518814..bfd3f0f96752 100644
--- a/sci-chemistry/wxmacmolplt/Manifest
+++ b/sci-chemistry/wxmacmolplt/Manifest
@@ -1,4 +1,4 @@
-AUX wxmacmolplt-7.5-glew.patch 415 BLAKE2B 733398664fae6fa3a6d11026a085010381998c68b2032958e3c7aa6516eb8578d08656b0ff5fcd2742c52f8b20053241a140b207ca08509396dd7177ed5247b4 SHA512 4d15247fbb5c2d9a60e7427b2c2f91d8a8f82cc457c681687f3046eda8e913125a0e041fd5d28744e0b12fe96b71280432b27bcdea5b7a8af7718b2f2d820d9e
+AUX wxmacmolplt-7.5-glew.patch 232 BLAKE2B 9e0bd2849cc20664ca4a6b6678d2d78a723ae3e730225355dd70db0cac56d501c14aaa34d86d2ff87932feb950178a7245a943b763bde728f64a07a49ed4ba29 SHA512 cf1f77f9a86224b866f55154316a044314fda47a82de9b5be4ee58ed4ea8f4a07f9540e7060f477249b773e147739f15f43df293110045bdbca9567c60fbd5dc
 DIST wxmacmolplt-7.5.tar.gz 1965376 BLAKE2B 01033266ae66a215582a62690e792ca4ae82c8a8885fe277e2e77ee67ff70f02f6a9c10467ea6f3cee15933c6c89ba3c6137c9d29e47322ac4f395a3efd41383 SHA512 a1064d5068136b2a91328c7f912ff57d4741081d6d61437e7b4567fbf732917485b391493d637b8892bdad50b539363cfa9c778bb35407a9c0a2bfed20e42bc0
-EBUILD wxmacmolplt-7.5-r1.ebuild 930 BLAKE2B 5eedb7b7ba03b601a466ab9058fb0e2c1bea1d6da37ec0641fa15be58bbe616f358b5683cb21531c1b66b64d66ac0d9ce7ed5235d010dbab177da4ae1f25c95c SHA512 4306d954b510e242a4ede6bdf56c53ea5b2e73e9d8ddcfc9fd8ffe52e8bcceae7b3e9b7d327f87e8005c919b3c061d501838001cf7f2b935db9ef359be7946d8
+EBUILD wxmacmolplt-7.5-r1.ebuild 986 BLAKE2B 67cccea1d2e7886ee67f78ac54548047c2fe889dedfef45956a4614149d5597fd0376f0f01fd59085c9f925faa2284c2c22d4bae2d8ee98f2eca3be6b06e96ed SHA512 6e1d9051621a36deb7aeb997aa93a0b5becea1b3f7512fc56d2ee97788b5a9bedace25fb40a7a7b4e77a76830e7f8aa61ad0c32ea3e1afdb66b744197d50daf0
 MISC metadata.xml 635 BLAKE2B 16b84b540cfe7fd49b9087c530ee49e035fc930a392dfaaef798338b3361c2b1d11626020d56de871066998f0e88ab39c3a6fac0633b3f8b07864a9c3424d0ae SHA512 d9bddd02379c3a39633028fbc6d0645ea9c46c344781e2c754539afa35577967a02e5c44278ec0fa015d0b9ba7f8fdeb0c9ad14d72d6abcaba85d0021c426f76
diff --git a/sci-chemistry/wxmacmolplt/files/wxmacmolplt-7.5-glew.patch b/sci-chemistry/wxmacmolplt/files/wxmacmolplt-7.5-glew.patch
index 08986db5bff2..809d7723cbb0 100644
--- a/sci-chemistry/wxmacmolplt/files/wxmacmolplt-7.5-glew.patch
+++ b/sci-chemistry/wxmacmolplt/files/wxmacmolplt-7.5-glew.patch
@@ -1,12 +1,11 @@
-diff -urN wxmacmolplt-7.4.2.orig/configure.ac wxmacmolplt-7.4.2/configure.ac
---- wxmacmolplt-7.4.2.orig/configure.ac	2010-12-05 02:48:29.000000000 +0300
-+++ wxmacmolplt-7.4.2/configure.ac	2010-12-06 19:30:24.000000000 +0300
+--- a/configure.ac
++++ b/configure.ac
 @@ -20,7 +20,7 @@
        ;;
     *)
        HOST=LINUX
 -      LIBGL="-lGL -lGLU"
-+      LIBGL=`pkg-config --libs glu glew`
++      LIBGL=`${PKG_CONFIG} --libs glu glew`
        ;;
  esac
  AM_CONDITIONAL(HOST_IS_MSW, [test "x$HOST" == xMSW])
diff --git a/sci-chemistry/wxmacmolplt/wxmacmolplt-7.5-r1.ebuild b/sci-chemistry/wxmacmolplt/wxmacmolplt-7.5-r1.ebuild
index b102cd19a244..d100dad51cbc 100644
--- a/sci-chemistry/wxmacmolplt/wxmacmolplt-7.5-r1.ebuild
+++ b/sci-chemistry/wxmacmolplt/wxmacmolplt-7.5-r1.ebuild
@@ -1,31 +1,30 @@
-# Copyright 1999-2019 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
 # Distributed under the terms of the GNU General Public License v2
 
-EAPI=5
+EAPI=7
 
 WX_GTK_VER=3.0
-
-inherit autotools eutils wxwidgets
+inherit autotools desktop toolchain-funcs wxwidgets
 
 DESCRIPTION="Chemical 3D graphics program with GAMESS input builder"
 HOMEPAGE="http://www.scl.ameslab.gov/MacMolPlt/"
 SRC_URI="https://wxmacmolplt.googlecode.com/files/${P}.tar.gz"
 
 LICENSE="GPL-2"
-KEYWORDS="~amd64 ~x86"
 SLOT="0"
-IUSE=""
+KEYWORDS="~amd64 ~x86"
 
 RDEPEND="
 	media-libs/glew:0=
 	media-libs/mesa[X(+)]
 	x11-libs/wxGTK:${WX_GTK_VER}[X,opengl]"
-DEPEND="${RDEPEND}
-	virtual/pkgconfig"
+DEPEND="${RDEPEND}"
+BDEPEND="virtual/pkgconfig"
+
+PATCHES=( "${FILESDIR}"/${P}-glew.patch )
 
 src_prepare() {
-	need-wxwidgets unicode
-	epatch "${FILESDIR}"/${P}-glew.patch
+	default
 	sed \
 		-e "/^dist_doc_DATA/d" \
 		-i Makefile.am || die "Failed to disable installation of LICENSE file"
@@ -33,6 +32,9 @@ src_prepare() {
 }
 
 src_configure() {
+	tc-export PKG_CONFIG
+
+	setup-wxwidgets unicode
 	econf \
 		--with-glew \
 		--without-ming
@@ -40,6 +42,7 @@ src_configure() {
 
 src_install() {
 	default
+
 	doicon resources/${PN}.png
 	make_desktop_entry ${PN} wxMacMolPlt ${PN} "Science;DataVisualization;"
 }
author	V3n3RiX <venerix@redcorelinux.org>	2021-04-28 20:21:43 +0100
committer	V3n3RiX <venerix@redcorelinux.org>	2021-04-28 20:21:43 +0100
commit	40aaaa64e86ba6710bbeb31c4615a6ce80e75e11 (patch)
tree	758c221bad35c9288d0bd6df9c7dfc226728e52c /sci-chemistry
parent	8d5dbd847cbc704a6a06405856e94b461011afe3 (diff)