gentoo auto-resync : 24:11:2024 - 03:02:54

author: V3n3RiX <venerix@koprulu.sector> 2024-11-24 03:02:55 +0000
committer: V3n3RiX <venerix@koprulu.sector> 2024-11-24 03:02:55 +0000
commit: 530a5a826feeb71085fb8a01927f4d775a0b131b (patch)
tree: b7669c45ea3f2a3a37b2437817a370226bb1c819 /sci-chemistry/gromacs
parent: 71dd9d29cdaf7cc0ecdb9ea37d128726a941c630 (diff)
11 files changed, 5 insertions, 1481 deletions
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index c615e4e892d0..e2905644bf92 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -1,38 +1,22 @@
-AUX gromacs-2020-pytest.patch 1346 BLAKE2B 4b0b34bf4f46ec1acc3d0088ac11323938ee44b700beecc32b083885727d31904649798e38b824a6cf04ea7f9129dbd40e66bdde6e5a88fa4734db51bdf4cc46 SHA512 2c05e243b0e7bb8f9d25051d7bc86463dffa722502586799f0a8ce53bebd24fd0e367b6840365ac4ebc30595ffb8bbccb10a88d0c81148ae198941966cebddb0
-AUX gromacs-2021-cstdint-include.patch 361 BLAKE2B 98c09c5c82d722fc2fcc320741d8f8ed4f661eed7acd66e72ff1423aa2f0eac316add28f5b2b8b65a3b82c160d36aef6948078d3bad3248ffbd7bd63211980d1 SHA512 decf900c565ad9afed33e9a257a2364b63f0f872a5521dc6de4bdf6c7335e15b1cadaf06041f963573c116f1ffcf289a73d0b482df86740ff0874e0ee598825f
-AUX gromacs-2021-cuda-detection.patch 21849 BLAKE2B 4976321e5f2c5bc9b45feeaa29206d77d04d6148ca910652bd3f7923b6e74b7b10f039b5bcc4430826745f6d64b232c536a8ef75cce61556275942e94945acc0 SHA512 6a1d1f0467d27267d214bc4df95c4b15438fffcae6b84e03763425f869e2551490c0f5e2d28774f9dda2daa07da8b5555617721d46e8b4f067eba2b2b86b353d
-AUX gromacs-2021-musl-stdint.patch 601 BLAKE2B 2e871d22655950ee9b9951229e78bc022f74ce7a8aa8063bafa30e0fd97cd0451e0621ab48f985d813fd5d890c0f2d0c9ced6d4b26d86e9d1f6774c084f169af SHA512 d36497423beb86a26ad011432dd6da7169ae42dc00d15bc90ba14de6ecf5eb3217ac987260dce479e5f92d5f3a40fa28c5eb1b51816a92b6a37745f674581280
 AUX gromacs-gcc-15.patch 1003 BLAKE2B 557d2ca23180c0e7eb8d19518ba1b22a4fde9f1ccf225e05d00f21e3e6afaecc7f34c3614f783ac812fd03f0fe108099985f72dd6f6fa01d01a2daf6c17c0cc7 SHA512 b3c5430c21025b11a4fbb47785de1fe898183b9e5876e47648f3ddb47be69a808fd53bc96aee0f73bdfafefc4784e42a0a16870e57c92541d59063c2d822fa42
-DIST gromacs-2020.7.tar.gz 29175554 BLAKE2B 98f1aa415946f8eb113febc81105f0c1b0919b96fc3c55a0ab83bf3950ff509b81eade92e645adb0bc2b407df239e20cf3f19828b6e08616437c8693c1fddcc8 SHA512 1d375c44cec38445e56cea252623b5b6c565680268999d4b6c14d6dc38759a27227655b2d29efaab9f9115d3677b446cb555e11cddafa0dc10c4827caaa2477b
-DIST gromacs-2021.7.tar.gz 38028032 BLAKE2B 2dc1b15ca8692ca5cf4ad1c7a266b9e2ced064d34a63cef61fea69e48231dd0310cfd8484d29c56cdb599f795d7655959f40038ac933b46ad2841d57bf2b3646 SHA512 ca478533da3bcb377fda30682660db8eb13beef6456fac6013a1a97ec3be60b5594567412e1e2a31392e484f9a40a22da1f12336f4738cf0422ff4f3e8814609
-DIST gromacs-2022.6.tar.gz 40330705 BLAKE2B fdafbd5b2a92d6022dec3e79e961fef220f1eba42850916e7cb70ef459a8d9c6ebc8c1bbe3c105f5b23161dd5c552ec00505d7c0036649b782cf52c311498743 SHA512 91217394f534ca8f78f73189059712e1c2cd354b658722f23768b12748f7bfaf1a5e95227c5ed1b69c1a9b72c3174e9600a712c157ea2f27156387efb823dd67
 DIST gromacs-2023.5.tar.gz 42079310 BLAKE2B e50dbe76396230f4a886280bdebcf7b131506679240e77d2a2263c3b5dbfe7ef754c4265fc04e9acad7932c7691de7f694cc23140a25d0d5be649a4120f45b0c SHA512 f3a34cf0d379d6d4964d7494af6c6617c0c092293ea38a3a248af2dd2a90cae04696d52e68126176065efc480977942b00efa441028e526e1555c7e84551fc0c
 DIST gromacs-2024.3.tar.gz 42373103 BLAKE2B f45af72ecdf119b423d98b84818eaca1aa2e3f43eaf1aff7435de2a5891079a880f19a654627ee2f43e3a38c9dcfa0638bc6eb6da201b3c9ce89b2dc32fc683b SHA512 13f23e581c2b63f6262e8359e7bed6a1a5f3164047ea38d2b6a44bcd2b20b61332705167435fe2ad30fe6f24f8ab49b982388550cdecb49167e4156e36286d3d
 DIST gromacs-2024.4.tar.gz 42356162 BLAKE2B 3a1019128a2cfd47fb3ab23962a6fcd5bac3b5519d4bfa1239956740226468986ba93e645eb3bc20117968c024823e948fd819a603315399d573275c91c6e51b SHA512 32a08e9417d4d36a29bdfde4e0448bc136bd3db79b5d5c84fa99d9f022ffca6a94b7bd1c7e7a335430fb6bdcf0181e3cbabeb46d13978c0f87b5d88787ea8d63
 DIST gromacs-2025.0-beta.tar.gz 45067499 BLAKE2B 661607007af6d1f697f5aec72a88cefec5546dee2c0facaf2776354665f56fd71b1a7a2ea92185b4d64e764cd0ac10e865b740dda6d7438318acbbadd1bd7fd0 SHA512 831b4ba2631f5dd65c1b48d4ba0455af0b101af22d8cc78c246e7b36f4ce3c8f33f1cb8d94e42559741dbe1585c75a6e05a2538708d7e57c86ac2174aca302b9
-DIST manual-2020.7.pdf 11850780 BLAKE2B 38594e87993badfbbcf47d6010a7f67d3c3426dab85e1462916b4d62be27b5764953f912cf2b71ee24877e0bfa27b3f74431da2da81b4977d58cb66b2cc795a3 SHA512 4f184f2c90e0bac01a48069cc546cd5b04fa5f543f90dd2d68c6d17be278152fd09456b6a6c5c8236f8fb85a174d6ec7a1c7b44d437b4e6fea5d0ada73cec0f6
-DIST manual-2021.7.pdf 12256526 BLAKE2B 6f298d7dac142f66914bbc2ea7d6ca70c4aeafaf33ccf12336d5cec64b1f1097b5332c767bb411ccef706ec6184479a84bcf59bda21c4249d45d8ce3dea08e79 SHA512 197765accb8ab6c5f1cc94b2697ff1817e157d85fa231dfe36a85036076e04da2a8035de66aba4f46c6dd7f553176357b94c92e1da5d1dabc574c627deee5279
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 DIST manual-2023.5.pdf 13579081 BLAKE2B 42f687ebcdb79bfc77aabac4fd382940c23ba27da380b8eff342c2e9255a58fc11a0458220d1f71f3c13ab1cf6fdabad00ac1bad741781d0b787899165bea2cc SHA512 0661f166f7a8dc24b4244c0139f366832ddfc1298129df2a6e29800b5d1567318781ab547bc7e9ee54de7a62abba4996f8e3010c91d6917c248117e5711d7dbb
 DIST manual-2024.3.pdf 13676383 BLAKE2B fa5b310ee8977c525781492c70a18d40f8842f5fa43831ad0283c033f39968ba98e74ea618a4a9c25d88c3ed694071327220617b17f316ba2f29777c3edc95ca SHA512 8dd09913b89213a6673a5f5e3462fb963d1f30d68e0d58b846b7e2cf2f73baacb14fabab6591b680849607f4ca617cf288899729939b2c32021b4ee5ba06835f
 DIST manual-2024.4.pdf 13690684 BLAKE2B 7fac46df0da9d4cf7584599c7a71c4e1d11f75fc20a7a19ecc8069fdc2e9e35f0292e389f9c40d69dc96bdfea8d4ee370a54279b5531c0fb37c4cbd76caf7800 SHA512 5c4662527554171774adde5a3de220d775723154914838fd7fc3e40c981e1fccac0fd0def1acc500635cd39269d3bcc2edab5ec7aa85a7ea78350969d72ee13c
 DIST manual-2025.0-beta.pdf 13788093 BLAKE2B 40652f32f35d73964dfb8146b916c0249d8b7044595114986108f209e98e3a0a402ead18842822ce12c9cdd24a224bb95f80fbe5eec908f013b1eddc14d2a2fd SHA512 eafc1fd060f4a5dd5e7317f0f0fa45cfd5ccc20518a9d67b9055a87c324893d92573dfd416fcbf0fc9b7a932a47e3a592fbc38837bccdd237466bb62cd3ad9ed
-DIST regressiontests-2020.7.tar.gz 48541487 BLAKE2B 255608b52158c6c01e7c7c4dcf075128ecf22b2f26d32e8c203de8a4bc69c60ec95f49cf8ccd64abc3073c5e8dca9d6b01daed9dfb8f67bce2dd068ed01acd05 SHA512 2458582f94f3c9f4e1454824ce3940b4f5b6cb2151d06846c42e7a9448296fd2a6df4f53be9624e0d3317d2b59f89bb5348eb8b2970d7b46ac22ca989ef3458a
-DIST regressiontests-2021.7.tar.gz 48537500 BLAKE2B b0c97fa652cb9b972c50f29822f530fcaa2ec9acb6d6442114fc6446c54aade5eb1bfa153c69a7e8bf64b66e8b041d7f8e0d51e7f7b0516f9e03f3d9ad626193 SHA512 7cbead90aa6d62346dcf7c2249c3cfa179884b987a749624444d2f59d93e0322f7721143bf6eb44d26102635dc70a73546ef82d4647558b6320bfdd459074017
-DIST regressiontests-2022.6.tar.gz 48615697 BLAKE2B 566adafbc36d3c1faae322fca9cf451f57245c4ceed63f90f26208025937dae0c1bbb8c372bce618f63305d0368113fecd96c7275a75d8b9c19c22a6e5aa9b96 SHA512 68aa9bedffbea37fb7703c18c3f66f607a91f16ece4bec58ced6e42a481156b2fe83760d0e40cecbdcaf87b168441b8ebde27cec30d98c89f516360ea45ddd43
 DIST regressiontests-2023.5.tar.gz 48619605 BLAKE2B f2549a34750c6866f054614a00a3360a09b82306e6bd5e5b848e18cdd3a3fabaac6203c5ca734901019403225dd47e0d662838abe9a1db7d07662f1c745b8e4f SHA512 3ccaf9db7dfba641a5e98ebff3d735cae3f679926aba443ffedec20dd6c85e67f0e9711ebad5dfa8105122d5411f5de6ded1802a7da4ddf0599657832c8c597a
 DIST regressiontests-2024.3.tar.gz 32776961 BLAKE2B 6a74977a396f8e82f7aba7a384cc840275b86d470597a4bbb93e97f1c13cd8fcf6d86ab26bdd4a89464b863954c9ed7dbd49af095e821573845f7bda43c2b90b SHA512 1c4afbbca82c9b9ad371713ef5e7e093ca766f25f6fbda55c79ea1aecb2f0a06bdb042d3c8a86e3d9bf9e8b8091244827dbff544f66037ffa56b0bcb341a9d2c
 DIST regressiontests-2024.4.tar.gz 32777006 BLAKE2B 41623de750b89410fa0a52037ea28d99a688b602b286cff732a6e8100b2b72072f579fc4f72bfe7c246ca086b6c6c1c10adb89874db6e1c9276494572e408a9f SHA512 dfbe8ee1b7c5b534842203f2295ea08875df6af3fb94798138b92ab8bc816719e3357db2935d2de4fd798d104ad7cb44860cd65887da7bb2438db422f35e6848
 DIST regressiontests-2025.0-beta.tar.gz 32653220 BLAKE2B 9f7388d7dfc59d89e719d693733f7ff2b3085e9c6b526238f62dc89ba9c30f9c778d99952ca170bf0ffc1d09fff6e4cd1bf1f0dc77c5b45e8613229043ebe409 SHA512 f3786ef08a54cc4a525a8af4ca7276dc6dfb624f13a82b9a9f168253729dd2e7161cecc5540b805bdfdaface8e272cea430bb561d0694970f5a394a718cdd8c3
-EBUILD gromacs-2020.7-r1.ebuild 9908 BLAKE2B 71b4d9bfd7def50f1ee99efd1f0355860aa3fb2ac160c4e3e79603d5b20f7f3aedc8cac0ee19b7b94cef310ee27656cd72d207531815735791856550a61a5c8c SHA512 f96a9bdc517356a89b1603e27a209149a3b5944d7b59c87e4318ea67f3c201475a7d263b81f25553935bbcc912d14b4ea276b1ab0962c6743010759bccaeca68
-EBUILD gromacs-2021.7-r1.ebuild 10211 BLAKE2B 93cdfb55a929a999fb261f1f00366bc77b8a6e2bad1233baf85d6dd23291d1574c62f898b8c8ec057aaf911164bbe3c08cdd00a92843040fc02c6521c9849d9b SHA512 022be04a04c5aa8198803941ddb20543961f01b8bd2c9e2901a2c879e15c8b3bba538f429ed50c6b88cf923262398fab304ceb8ee15176aeed5efff5d87f020e
-EBUILD gromacs-2022.6.ebuild 9655 BLAKE2B 3d0e21ae4e04602b390ff7f810c355f5a79a4602e582e4d06103119d21ce3771ebd8ad230f33fd37f786b3e14ce614c949658241a700f75531b8d08077cd97d5 SHA512 9df7661a40d23a3bcec74dd962e021aca7a0a1f5d30ce42bacd4737860e71fb7ef665576079e75d72e7758d3aa3cf5b04a186dba6b02ab9ace90a24ef031bfbd
-EBUILD gromacs-2023.5.ebuild 9809 BLAKE2B d08d7971454700e75b18c92cd69f52a2f2ffd05fabaa917b907cb01f0953a3b78775fd2676809acf06ac90631f8504085b1fce3721d4e4f37254d82be396a740 SHA512 b1c3d23fb02212eeaecbc6b997a23408aaa779b786fd5867821f16466108881e88938df291ca25f3c50dd7be387274ea2b7cedd1da6f0ce98438c6ba583fb9e2
+EBUILD gromacs-2023.5.ebuild 9808 BLAKE2B db61384e815e0e54c72cf6e2324780493ff59a4323639241e3ca833c332cd4090c6c19419d2ead7f39dbb9b2ebbb946c1c42f66070cebc61986ec248a1399c2d SHA512 c465fa8e97668fcf320f3722d0a6fddf87d5493635310dc81b4a5c68ecddb373331a5cb466f5549cbf09c091903b670815bac3dd7cb1f132c459b340f9743cc6
 EBUILD gromacs-2023.9999.ebuild 9810 BLAKE2B 29946a30ec5fc7c19233790c48a8e6657006b5a50fae49c188444a6d03f44e8f80ecbaff12b97041a22dd42e33485a8072859b9b3cca86f198cf0fee691e2b95 SHA512 6ac853da2413ebad69a010b66ff53941fe65fe2bdae5d9aec63de376036388c7dff3017243c528d3175126f118420e2187a48d804eb096440eea3d0d755ffacd
-EBUILD gromacs-2024.3.ebuild 9862 BLAKE2B e178dfde60370c02891a69e6e1b82e1271609e1bbf83036b63da743dd6fc82ad849971c3a306f64a014b9d695dcff2ae9a351ac3784070484321e56d2d1397b3 SHA512 972d80c027a679a178a6bfe9bd147ac425dbd0e7692d94b4b81e5c851b3945cdeac7713df5c89c171dc1dbbf82984a2764ba5bde043e52e5bd30443fe9b9822a
+EBUILD gromacs-2024.3.ebuild 9861 BLAKE2B f7fa0c2bf44ebf280967ef0e259d99f5381555965b5fc96707ef0873ebcbaad2f1c5b77bb7307fefb40ef56bae2819b3677a501e478fb5c84f051c285fd90faa SHA512 0975c94642c19ec6d2a2c7a0ea6f55dd758b2b3775b106a09e8839c6f2e124d25610003e24c6a8c82e48575a894be7e5eb0a0309da9fdb8cead2e93121bf34fe
 EBUILD gromacs-2024.4.ebuild 9863 BLAKE2B 77657c52384762485cc3aa7615b65058dbcd23bd353b8184f99c1a4665c6a17bdf4ddbb62af650f99622e449768cb05d1e8cecefe1a307139ad5e63495c263f2 SHA512 aa550e1f89af67496b00b4a3469f74aff3477e12dd583d9b8ed15f38790b286a7eb90a3a30a8799b4c6258928c91b32e4307d3da9ef236bd6b12cf7da55867d5
 EBUILD gromacs-2024.9999.ebuild 9817 BLAKE2B 5ef6b37d8c37ca3109be40e004f959cbad36e7b0334808acdf5711c5f06d22a8e199c0e6cd41aa010401134221ca4539810d7d67865f2d8145bb1669afae4471 SHA512 b288eaf90645a5dcc0904332f0c924fd62adbefd723a8f771d7990f3fdb243eaed13d466e91b4ffae2ec10cbebbbe8edb181136a19b2214fe33d01e2be1a0a94
 EBUILD gromacs-2025.0_beta.ebuild 10180 BLAKE2B f9910bdcb8f506487a29431429a7440be72777c8b0d13c74c17998b51a6e05dd87bbd90e70f73cbb6a85362e33b0664680c32efd3e95b307b287bc1c6f8f5eb8 SHA512 8b9d8d8992d599003cd6cf6264b423fe5175bf90e95a883de74ba2b16a8d902f355e1e3e79a564d958f482f6d2a255ad1d8074ec5a442967a8c6be8fa98d2457
 EBUILD gromacs-2025.9999.ebuild 10131 BLAKE2B 9e39c3615616ee18584c5778b1faf306c5763af1162b36e28940c65d9c12634cc089f95a1f5098a60a9f087bc35c81375534ff8e6781e31681b187bc728338c4 SHA512 7b3fbf70ce73eacf8c6ed20910be83f4d3083886eda8af3a3546bf2b4ae5b964d31bb93710c0dc2856d00dd1de4cee1ea04f7de2a90a4fbf99e1e09eb99bb380
 EBUILD gromacs-9999.ebuild 10131 BLAKE2B 9e39c3615616ee18584c5778b1faf306c5763af1162b36e28940c65d9c12634cc089f95a1f5098a60a9f087bc35c81375534ff8e6781e31681b187bc728338c4 SHA512 7b3fbf70ce73eacf8c6ed20910be83f4d3083886eda8af3a3546bf2b4ae5b964d31bb93710c0dc2856d00dd1de4cee1ea04f7de2a90a4fbf99e1e09eb99bb380
-MISC metadata.xml 1461 BLAKE2B fa82d5e83fa403fe8c31d076b2cf577d4299b2c97e993b02634c32e8c74088825f8ef61417bc1294947408fddc5b831b983574dafaac5c6975c06af74d890f00 SHA512 ce2b73c332585d9cfb7d1c7cbc49e5fb94f828191c8805463c03e3f215a7137253796ab49718148ea0c5a6ab85b45794b2fe5d213e0d35b2013ea41f6079d484
+MISC metadata.xml 1394 BLAKE2B d387fba17fee85119e42ff18968f18d26bcbf5997361b4b1e93eeea1a8df54a9173b614f7d315000ecd0e4fa247becfb1236697825c0579fa7dcaff51a8185e5 SHA512 f8d9ebc33ad1f391dde1b7e056ad9b7860a902b805363c988962743cd4f37af69a0b1acd3323a95b9740ded0abf20904895605d78fecebdf94a4562ccd3ab9e8
diff --git a/sci-chemistry/gromacs/files/gromacs-2020-pytest.patch b/sci-chemistry/gromacs/files/gromacs-2020-pytest.patch
deleted file mode 100644
index cc7730afecb9..000000000000
--- a/sci-chemistry/gromacs/files/gromacs-2020-pytest.patch
+++ /dev/null
@@ -1,35 +0,0 @@
-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-2021-cstdint-include.patch b/sci-chemistry/gromacs/files/gromacs-2021-cstdint-include.patch
deleted file mode 100644
index 5952aa3dd8e8..000000000000
--- a/sci-chemistry/gromacs/files/gromacs-2021-cstdint-include.patch
+++ /dev/null
@@ -1,12 +0,0 @@
-# https://bugs.gentoo.org/915694
-# Not needed for newer branches, that greatly refactored the code
---- a/src/gromacs/utility/flags.h~	2023-01-31 12:45:46.000000000 +0100
-+++ b/src/gromacs/utility/flags.h	2023-10-16 10:15:24.087340444 +0200
-@@ -42,7 +42,7 @@
-  */
- #ifndef GMX_UTILITY_FLAGS_H
- #define GMX_UTILITY_FLAGS_H
--
-+#include <cstdint>
- namespace gmx
- {
diff --git a/sci-chemistry/gromacs/files/gromacs-2021-cuda-detection.patch b/sci-chemistry/gromacs/files/gromacs-2021-cuda-detection.patch
deleted file mode 100644
index 8b458e96cb53..000000000000
--- a/sci-chemistry/gromacs/files/gromacs-2021-cuda-detection.patch
+++ /dev/null
@@ -1,339 +0,0 @@
---- gromacs-2021.7/cmake/gmxManageNvccConfig.cmake	2023-01-31 12:45:45.000000000 +0100
-+++ gromacs-2022.5/cmake/gmxManageNvccConfig.cmake	2023-02-03 12:53:34.000000000 +0100
-@@ -1,11 +1,9 @@
- #
- # This file is part of the GROMACS molecular simulation package.
- #
--# Copyright (c) 2012,2013,2014,2015,2016 by the GROMACS development team.
--# Copyright (c) 2017,2018,2019,2020,2021, 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.
-+# Copyright 2012- The GROMACS Authors
-+# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
-+# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
- #
- # GROMACS is free software; you can redistribute it and/or
- # modify it under the terms of the GNU Lesser General Public License
-@@ -19,7 +17,7 @@
- #
- # You should have received a copy of the GNU Lesser General Public
- # License along with GROMACS; if not, see
--# http://www.gnu.org/licenses, or write to the Free Software Foundation,
-+# https://www.gnu.org/licenses, or write to the Free Software Foundation,
- # Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
- #
- # If you want to redistribute modifications to GROMACS, please
-@@ -28,10 +26,10 @@
- # consider code for inclusion in the official distribution, but
- # derived work must not be called official GROMACS. Details are found
- # in the README & COPYING files - if they are missing, get the
--# official version at http://www.gromacs.org.
-+# official version at https://www.gromacs.org.
- #
- # To help us fund GROMACS development, we humbly ask that you cite
--# the research papers on the package. Check out http://www.gromacs.org.
-+# the research papers on the package. Check out https://www.gromacs.org.
- 
- # Manage CUDA nvcc compilation configuration, try to be smart to ease the users'
- # pain as much as possible:
-@@ -51,7 +49,7 @@
- # glibc source shows that _FORCE_INLINES is only used in this string.h
- # feature and performance of memcpy variants is unimportant for CUDA
- # code in GROMACS. So this workaround is good enough to keep problems
--# away from users installing GROMACS. See Issue #1942.
-+# away from users installing GROMACS. See Issue #1982.
- function(work_around_glibc_2_23)
-     try_compile(IS_GLIBC_2_23_OR_HIGHER ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/TestGlibcVersion.cpp)
-     if(IS_GLIBC_2_23_OR_HIGHER)
-@@ -83,67 +81,158 @@
-     mark_as_advanced(CUDA_HOST_COMPILER CUDA_HOST_COMPILER_OPTIONS)
- endif()
- 
-+# We would like to be helpful and reject the host compiler with a
-+# clear error message at configure time, rather than let nvcc
-+# later reject the host compiler as not supported when the first
-+# CUDA source file is built. We've implemented that for current
-+# nvcc running on Unix-like systems, but e.g. changes to nvcc
-+# will further affect the limited portability of this checking
-+# code. Set the CMake variable GMX_NVCC_WORKS on if you want to
-+# bypass this check.
-+if((_cuda_nvcc_executable_or_flags_changed OR CUDA_HOST_COMPILER_CHANGED OR NOT GMX_NVCC_WORKS) AND NOT WIN32)
-+    message(STATUS "Check for working NVCC/C++ compiler combination with nvcc '${CUDA_NVCC_EXECUTABLE}'")
-+    execute_process(COMMAND ${CUDA_NVCC_EXECUTABLE} --compiler-bindir=${CUDA_HOST_COMPILER} -c ${CUDA_NVCC_FLAGS} ${CUDA_NVCC_FLAGS_${_build_type}} ${CMAKE_SOURCE_DIR}/cmake/TestCUDA.cu
-+        RESULT_VARIABLE _cuda_test_res
-+        OUTPUT_VARIABLE _cuda_test_out
-+        ERROR_VARIABLE  _cuda_test_err
-+        OUTPUT_STRIP_TRAILING_WHITESPACE)
-+
-+    if(${_cuda_test_res})
-+        message(STATUS "Check for working NVCC/C compiler combination - broken")
-+        message(STATUS "${CUDA_NVCC_EXECUTABLE} standard output: '${_cuda_test_out}'")
-+        message(STATUS "${CUDA_NVCC_EXECUTABLE} standard error:  '${_cuda_test_err}'")
-+        if(${_cuda_test_err} MATCHES "nsupported")
-+            message(FATAL_ERROR "NVCC/C++ compiler combination does not seem to be supported. CUDA frequently does not support the latest versions of the host compiler, so you might want to try an earlier C++ compiler version and make sure your CUDA compiler and driver are as recent as possible. Set the GMX_NVCC_WORKS CMake cache variable to bypass this check if you know what you are doing.")
-+        elseif(CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 11.2 AND CUDA_VERSION VERSION_GREATER 11.4 AND CUDA_VERSION VERSION_LESS 11.7) # Issue #4574, #4641
-+            # Above, we should be checking for VERSION_LESS 11.6.2, but CUDA_VERSION is only "major.minor"
-+            message(FATAL_ERROR "CUDA versions 11.5-11.6.1 are known to be incompatible with some GCC 11.x. Use a different GCC or update your CUDA installation to at least CUDA 11.6.2")
-+        else()
-+            message(FATAL_ERROR "CUDA compiler does not seem to be functional or is not compatible with the host compiler. Set the GMX_NVCC_WORKS CMake cache variable to bypass this check if you know what you are doing.")
-+        endif()
-+    elseif(NOT GMX_CUDA_TEST_COMPILER_QUIETLY)
-+        message(STATUS "Check for working NVCC/C++ compiler combination - works")
-+        set(GMX_NVCC_WORKS TRUE CACHE INTERNAL "Nvcc can compile a trivial test program")
-+    endif()
-+endif() # GMX_CHECK_NVCC
-+
-+# Tests a single flag to use with nvcc.
-+#
-+# If the flags are accepted, they are appended to the variable named
-+# in the first argument. The cache variable named in the second
-+# argument is used to avoid rerunning the check in future invocations
-+# of cmake. The list of flags to check follows these two required
-+# arguments.
-+#
-+# Note that a space-separated string of flags, or a flag-value pair
-+# separated by spaces will not work. Use the single-argument forms
-+# accepted by nvcc, like "--arg=value".
-+#
-+# As this code is not yet tested on Windows, it always accepts the
-+# flags in that case.
-+function(gmx_add_nvcc_flag_if_supported _output_variable_name_to_append_to _flags_cache_variable_name)
-+    # If the check has already been run, do not re-run it
-+    if (NOT ${_flags_cache_variable_name} AND NOT WIN32)
-+        message(STATUS "Checking if nvcc accepts flags ${ARGN}")
-+        # See detailed comment about gcc 7 below
-+        if (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8)
-+            set(_cache_variable_value TRUE)
-+            message(STATUS "Checking if nvcc accepts flags ${ARGN} - Assuming success when using gcc 7")
-+        else()
-+            if(NOT(CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 11))
-+              set(CCBIN "--compiler-bindir=${CUDA_HOST_COMPILER}")
-+            endif()
-+            execute_process(
-+                COMMAND ${CUDA_NVCC_EXECUTABLE} ${ARGN} ${CCBIN} "${CMAKE_SOURCE_DIR}/cmake/TestCUDA.cu"
-+                RESULT_VARIABLE _cuda_success
-+                OUTPUT_QUIET
-+                ERROR_QUIET
-+                )
-+            # Convert the success value to a boolean and report status
-+            if (_cuda_success EQUAL 0)
-+                set(_cache_variable_value TRUE)
-+                message(STATUS "Checking if nvcc accepts flags ${ARGN} - Success")
-+            else()
-+                set(_cache_variable_value FALSE)
-+                message(STATUS "Checking if nvcc accepts flags ${ARGN} - Failed")
-+            endif()
-+        endif()
-+        set(${_flags_cache_variable_name} ${_cache_variable_value} CACHE BOOL "Whether NVCC supports flag(s) ${ARGN}")
-+    endif()
-+    # Append the flags to the output variable if they have been tested to work
-+    if (${_flags_cache_variable_name} OR WIN32)
-+        list(APPEND ${_output_variable_name_to_append_to} ${ARGN})
-+        set(${_output_variable_name_to_append_to} ${${_output_variable_name_to_append_to}} PARENT_SCOPE)
-+    endif()
-+endfunction()
-+
-+# Versions of gcc 7 have differing behavior when executing
-+#
-+#  nvcc $args --compiler-bindir=gcc TestCUDA.cu
-+#
-+# and would need e.g. adding -lstdc++ to the command line so that
-+# linking of a C++/CUDA object by the C-compiler flavor of gcc works.
-+# This means we can't reliably test compiler flags in this case
-+# without risking creating other problems. Instead we assume (above)
-+# that all compiler flags will work, and issue this warning.
-+# We also want to skip this warning during GROMACS CI testing.
-+if (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8
-+    AND NOT DEFINED ENV{GITLAB_CI})
-+    message(WARNING "You are using gcc version 7 with the CUDA compiler nvcc. GROMACS cannot reliably test compiler arguments for this combination, so if you later experience errors in building GROMACS, please use a more recent version of gcc.")
-+endif()
-+
- # If any of these manual override variables for target CUDA GPU architectures
- # or virtual architecture is set, parse the values and assemble the nvcc
- # command line for these. Otherwise use our defaults.
- # Note that the manual override variables require a semicolon separating
- # architecture codes.
-+set(GMX_CUDA_NVCC_GENCODE_FLAGS)
- if (GMX_CUDA_TARGET_SM OR GMX_CUDA_TARGET_COMPUTE)
--    set(GMX_CUDA_NVCC_GENCODE_FLAGS)
-     set(_target_sm_list ${GMX_CUDA_TARGET_SM})
-     foreach(_target ${_target_sm_list})
--        list(APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_${_target},code=sm_${_target}")
-+        gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_${_target} "--generate-code=arch=compute_${_target},code=sm_${_target}")
-+        if (NOT NVCC_HAS_GENCODE_COMPUTE_AND_SM_${_target} AND NOT WIN32)
-+            message(FATAL_ERROR "Your choice of ${_target} in GMX_CUDA_TARGET_SM was not accepted by nvcc, please choose a target that it accepts")
-+        endif()
-     endforeach()
-     set(_target_compute_list ${GMX_CUDA_TARGET_COMPUTE})
-     foreach(_target ${_target_compute_list})
--        list(APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_${_target},code=compute_${_target}")
-+        gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_${_target} --generate-code=arch=compute_${_target},code=compute_${_target})
-+        if (NOT NVCC_HAS_GENCODE_COMPUTE_${_target} AND NOT WIN32)
-+            message(FATAL_ERROR "Your choice of ${_target} in GMX_CUDA_TARGET_COMPUTE was not accepted by nvcc, please choose a target that it accepts")
-+        endif()
-     endforeach()
- else()
-     # Set the CUDA GPU architectures to compile for:
--    # - with CUDA >=9.0         CC 7.0 is supported and CC 2.0 is no longer supported
--    #     => compile sm_30, sm_35, sm_37, sm_50, sm_52, sm_60, sm_61, sm_70 SASS, and compute_35, compute_70 PTX
--    # - with CUDA >=10.0        CC 7.5 is supported
--    #     => compile sm_30, sm_35, sm_37, sm_50, sm_52, sm_60, sm_61, sm_70, sm_75 SASS, and compute_35, compute_75 PTX
-     # - with CUDA >=11.0        CC 8.0 is supported
-     #     => compile sm_35, sm_37, sm_50, sm_52, sm_60, sm_61, sm_70, sm_75, sm_80 SASS, and compute_35, compute_80 PTX
- 
-     # First add flags that trigger SASS (binary) code generation for physical arch
--    if(CUDA_VERSION VERSION_LESS "11.0")
--        list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_30,code=sm_30")
--    endif()
--    list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_35,code=sm_35")
--    list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_37,code=sm_37")
--    list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_50,code=sm_50")
--    list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_52,code=sm_52")
--    list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_60,code=sm_60")
--    list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_61,code=sm_61")
--    list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_70,code=sm_70")
--    if(NOT CUDA_VERSION VERSION_LESS "10.0")
--        list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_75,code=sm_75")
--    endif()
--    if(NOT CUDA_VERSION VERSION_LESS "11.0")
--        list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_80,code=sm_80")
--        # Requesting sm or compute 35, 37, or 50 triggers deprecation messages with
--        # nvcc 11.0, which we need to suppress for use in CI
--        list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-Wno-deprecated-gpu-targets")
--    endif()
--    if(NOT CUDA_VERSION VERSION_LESS "11.1")
--        list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_86,code=sm_86")
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_35 --generate-code=arch=compute_35,code=sm_35)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_37 --generate-code=arch=compute_37,code=sm_37)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_50 --generate-code=arch=compute_50,code=sm_50)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_52 --generate-code=arch=compute_52,code=sm_52)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_60 --generate-code=arch=compute_60,code=sm_60)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_61 --generate-code=arch=compute_61,code=sm_61)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_70 --generate-code=arch=compute_70,code=sm_70)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_75 --generate-code=arch=compute_75,code=sm_75)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_80 --generate-code=arch=compute_80,code=sm_80)
-+    # Don't attempt to add newest architectures with old GNU compiler, to avoid issues in CI
-+    # related to being unable to test which flags are supported
-+    if (NOT (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8))
-+        gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_86 --generate-code=arch=compute_86,code=sm_86)
-+        gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_89 --generate-code=arch=compute_89,code=sm_89)
-+        gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_AND_SM_90 --generate-code=arch=compute_90,code=sm_90)
-     endif()
-+    # Requesting sm or compute 35, 37, or 50 triggers deprecation messages with
-+    # nvcc 11.0, which we need to suppress for use in CI
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_WARNING_NO_DEPRECATED_GPU_TARGETS -Wno-deprecated-gpu-targets)
- 
-     # Next add flags that trigger PTX code generation for the
-     # newest supported virtual arch that's useful to JIT to future architectures
-     # as well as an older one suitable for JIT-ing to any rare intermediate arch
-     # (like that of Jetson / Drive PX devices)
--    list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_35,code=compute_35")
--    if(CUDA_VERSION VERSION_LESS "11.0")
--        list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_32,code=compute_32")
--    else()
--        list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_53,code=compute_53")
--    endif()
--    if(NOT CUDA_VERSION VERSION_LESS "11.0")
--        list (APPEND GMX_CUDA_NVCC_GENCODE_FLAGS "-gencode;arch=compute_80,code=compute_80")
--    endif()
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_53 --generate-code=arch=compute_53,code=sm_53)
-+    gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_GENCODE_FLAGS NVCC_HAS_GENCODE_COMPUTE_80 --generate-code=arch=compute_80,code=sm_80)
- endif()
- 
- if (GMX_CUDA_TARGET_SM)
-@@ -158,27 +247,20 @@
- # FindCUDA.cmake is unaware of the mechanism used by cmake to embed
- # the compiler flag for the required C++ standard in the generated
- # build files, so we have to pass it ourselves
--if (CUDA_VERSION VERSION_LESS 11.0)
--    # CUDA doesn't formally support C++17 until version 11.0, so for
--    # now host-side code that compiles with CUDA is restricted to
--    # C++14. This needs to be expressed formally for older CUDA
--    # version.
-+
-+# gcc-7 pre-dated C++17, so uses the -std=c++1z compiler flag for it,
-+# which modern nvcc does not recognize. So we work around that by
-+# compiling in C++14 mode. Clang doesn't have this problem because nvcc
-+# only supports version of clang that already understood -std=c++17
-+if (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8)
-     list(APPEND GMX_CUDA_NVCC_FLAGS "${CMAKE_CXX14_STANDARD_COMPILE_OPTION}")
- else()
--    # gcc-7 pre-dated C++17, so uses the -std=c++1z compiler flag for it,
--    # which modern nvcc does not recognize. So we work around that by
--    # compiling in C++14 mode. Clang doesn't have this problem because nvcc
--    # only supports version of clang that already understood -std=c++17
--    if (CMAKE_CXX_COMPILER_ID MATCHES "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 8)
--        list(APPEND GMX_CUDA_NVCC_FLAGS "${CMAKE_CXX14_STANDARD_COMPILE_OPTION}")
--    else()
--        list(APPEND GMX_CUDA_NVCC_FLAGS "${CMAKE_CXX17_STANDARD_COMPILE_OPTION}")
--    endif()
-+    list(APPEND GMX_CUDA_NVCC_FLAGS "${CMAKE_CXX17_STANDARD_COMPILE_OPTION}")
- endif()
- 
- # assemble the CUDA flags
- list(APPEND GMX_CUDA_NVCC_FLAGS "${GMX_CUDA_NVCC_GENCODE_FLAGS}")
--list(APPEND GMX_CUDA_NVCC_FLAGS "-use_fast_math")
-+gmx_add_nvcc_flag_if_supported(GMX_CUDA_NVCC_FLAGS NVCC_HAS_USE_FAST_MATH -use_fast_math)
- 
- # assemble the CUDA host compiler flags
- list(APPEND GMX_CUDA_NVCC_FLAGS "${CUDA_HOST_COMPILER_OPTIONS}")
-@@ -187,12 +269,18 @@
-     # CUDA header cuda_runtime_api.h in at least CUDA 10.1 uses 0
-     # where nullptr would be preferable. GROMACS can't fix these, so
-     # must suppress them.
--    GMX_TEST_CXXFLAG(CXXFLAGS_NO_ZERO_AS_NULL_POINTER_CONSTANT "-Wno-zero-as-null-pointer-constant" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS)
-+    GMX_TEST_CXXFLAG(HAS_WARNING_NO_ZERO_AS_NULL_POINTER_CONSTANT "-Wno-zero-as-null-pointer-constant" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS)
- 
-     # CUDA header crt/math_functions.h in at least CUDA 10.x and 11.1
-     # used throw() specifications that are deprecated in more recent
-     # C++ versions. GROMACS can't fix these, so must suppress them.
--    GMX_TEST_CXXFLAG(CXXFLAGS_NO_DEPRECATED_DYNAMIC_EXCEPTION_SPEC "-Wno-deprecated-dynamic-exception-spec" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS)
-+    GMX_TEST_CXXFLAG(HAS_WARNING_NO_DEPRECATED_DYNAMIC_EXCEPTION_SPEC "-Wno-deprecated-dynamic-exception-spec" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS)
-+
-+    # CUDA headers cuda_runtime.h and channel_descriptor.h in at least
-+    # CUDA 11.0 uses many C-style casts, which are ncessary for this
-+    # header to work for C. GROMACS can't fix these, so must suppress
-+    # the warnings they generate
-+    GMX_TEST_CXXFLAG(HAS_WARNING_NO_OLD_STYLE_CAST "-Wno-old-style-cast" NVCC_CLANG_SUPPRESSIONS_CXXFLAGS)
- 
-     # Add these flags to those used for the host compiler. The
-     # "-Xcompiler" prefix directs nvcc to only use them for host
-@@ -205,37 +293,6 @@
- string(TOUPPER "${CMAKE_BUILD_TYPE}" _build_type)
- gmx_check_if_changed(_cuda_nvcc_executable_or_flags_changed CUDA_NVCC_EXECUTABLE CUDA_NVCC_FLAGS CUDA_NVCC_FLAGS_${_build_type})
- 
--# We would like to be helpful and reject the host compiler with a
--# clear error message at configure time, rather than let nvcc
--# later reject the host compiler as not supported when the first
--# CUDA source file is built. We've implemented that for current
--# nvcc running on Unix-like systems, but e.g. changes to nvcc
--# will further affect the limited portability of this checking
--# code. Set the CMake variable GMX_NVCC_WORKS on if you want to
--# bypass this check.
--if((_cuda_nvcc_executable_or_flags_changed OR CUDA_HOST_COMPILER_CHANGED OR NOT GMX_NVCC_WORKS) AND NOT WIN32)
--    message(STATUS "Check for working NVCC/C++ compiler combination with nvcc '${CUDA_NVCC_EXECUTABLE}'")
--    execute_process(COMMAND ${CUDA_NVCC_EXECUTABLE} -ccbin ${CUDA_HOST_COMPILER} -c ${CUDA_NVCC_FLAGS} ${CUDA_NVCC_FLAGS_${_build_type}} ${CMAKE_SOURCE_DIR}/cmake/TestCUDA.cu
--        RESULT_VARIABLE _cuda_test_res
--        OUTPUT_VARIABLE _cuda_test_out
--        ERROR_VARIABLE  _cuda_test_err
--        OUTPUT_STRIP_TRAILING_WHITESPACE)
--
--    if(${_cuda_test_res})
--        message(STATUS "Check for working NVCC/C compiler combination - broken")
--        message(STATUS "${CUDA_NVCC_EXECUTABLE} standard output: '${_cuda_test_out}'")
--        message(STATUS "${CUDA_NVCC_EXECUTABLE} standard error:  '${_cuda_test_err}'")
--        if(${_cuda_test_err} MATCHES "nsupported")
--            message(FATAL_ERROR "NVCC/C++ compiler combination does not seem to be supported. CUDA frequently does not support the latest versions of the host compiler, so you might want to try an earlier C++ compiler version and make sure your CUDA compiler and driver are as recent as possible.")
--        else()
--            message(FATAL_ERROR "CUDA compiler does not seem to be functional.")
--        endif()
--    elseif(NOT GMX_CUDA_TEST_COMPILER_QUIETLY)
--        message(STATUS "Check for working NVCC/C++ compiler combination - works")
--        set(GMX_NVCC_WORKS TRUE CACHE INTERNAL "Nvcc can compile a trivial test program")
--    endif()
--endif() # GMX_CHECK_NVCC
--
- 
- # The flags are set as local variables which shadow the cache variables. The cache variables
- # (can be set by the user) are appended. This is done in a macro to set the flags when all
diff --git a/sci-chemistry/gromacs/files/gromacs-2021-musl-stdint.patch b/sci-chemistry/gromacs/files/gromacs-2021-musl-stdint.patch
deleted file mode 100644
index c94fc5598f91..000000000000
--- a/sci-chemistry/gromacs/files/gromacs-2021-musl-stdint.patch
+++ /dev/null
@@ -1,25 +0,0 @@
-From 8a38303c52fbca07c850e0c4cd03a783aabf9e49 Mon Sep 17 00:00:00 2001
-From: Paul Bauer <paul.bauer.q@gmail.com>
-Date: Mon, 21 Feb 2022 09:53:46 +0100
-Subject: [PATCH] Fix missing includes for musl libc
-
-Fixes #4404
----
- src/gromacs/math/vectypes.h | 1 +
- 1 file changed, 1 insertion(+)
-
-diff --git a/src/gromacs/math/vectypes.h b/src/gromacs/math/vectypes.h
-index d4d5211d11..bd9d31de20 100644
---- a/src/gromacs/math/vectypes.h
-+++ b/src/gromacs/math/vectypes.h
-@@ -40,6 +40,7 @@
- 
- #include <cassert>
- #include <cmath>
-+#include <cstdint>
- 
- #include <algorithm>
- #include <type_traits>
--- 
-2.35.1
-
diff --git a/sci-chemistry/gromacs/gromacs-2020.7-r1.ebuild b/sci-chemistry/gromacs/gromacs-2020.7-r1.ebuild
deleted file mode 100644
index c93e5baf72ef..000000000000
--- a/sci-chemistry/gromacs/gromacs-2020.7-r1.ebuild
+++ /dev/null
@@ -1,351 +0,0 @@
-# Copyright 1999-2024 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=8
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-PYTHON_COMPAT=( python3_{10..12} )
-
-DISTUTILS_OPTIONAL=1
-DISTUTILS_USE_PEP517=no
-DISTUTILS_SINGLE_IMPL=1
-
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils
-
-if [[ ${PV} = *9999* ]]; then
-	EGIT_REPO_URI="
-		https://gitlab.com/gromacs/gromacs.git
-		https://github.com/gromacs/gromacs.git
-		"
-	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
-	inherit git-r3
-else
-	SRC_URI="
-		https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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="https://www.gromacs.org/"
-
-# see COPYING for details
-# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
-#        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
-LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
-SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
-
-CDEPEND="
-	X? (
-		x11-libs/libX11
-		x11-libs/libSM
-		x11-libs/libICE
-		)
-	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14:= )
-	opencl? ( virtual/opencl )
-	openmp? (
-		sys-devel/gcc[openmp]
-		sys-devel/clang-runtime[openmp]
-	)
-	fftw? ( sci-libs/fftw:3.0= )
-	hwloc? ( sys-apps/hwloc:= )
-	lapack? ( virtual/lapack )
-	lmfit? ( sci-libs/lmfit:= )
-	mkl? ( sci-libs/mkl )
-	mpi? ( virtual/mpi )
-	${PYTHON_DEPS}
-	"
-BDEPEND="${CDEPEND}
-	virtual/pkgconfig
-	build-manual? (
-		app-text/doxygen
-		$(python_gen_cond_dep '
-			dev-python/sphinx[${PYTHON_USEDEP}]
-		')
-		media-gfx/mscgen
-		media-gfx/graphviz
-		dev-texlive/texlive-latex
-		dev-texlive/texlive-latexextra
-		media-gfx/imagemagick
-	)"
-RDEPEND="${CDEPEND}"
-
-REQUIRED_USE="
-	|| ( single-precision double-precision )
-	doc? ( !build-manual )
-	cuda? ( single-precision )
-	opencl? ( 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() {
-	[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
-}
-
-pkg_setup() {
-	[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
-	python-single-r1_pkg_setup
-}
-
-src_unpack() {
-	if [[ ${PV} != *9999 ]]; then
-		default
-	else
-		git-r3_src_unpack
-		if use test; then
-			EGIT_REPO_URI="https://gitlab.com/gromacs/gromacs-regressiontests.git" \
-			EGIT_BRANCH="${EGIT_BRANCH}" \
-			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
-				git-r3_src_unpack
-		fi
-	fi
-}
-
-src_prepare() {
-	#notes/todos
-	# -on apple: there is framework support
-
-	xdg_environment_reset #591952
-
-	cmake_src_prepare
-
-	use cuda && cuda_src_prepare
-
-	GMX_DIRS=""
-	use single-precision && GMX_DIRS+=" float"
-	use double-precision && GMX_DIRS+=" double"
-
-	if use test; then
-		for x in ${GMX_DIRS}; do
-			mkdir -p "${WORKDIR}/${P}_${x}" || die
-			cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
-		done
-	fi
-
-	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
-	if use build-manual; then
-		# try to create policy for imagemagik
-		mkdir -p "${HOME}"/.config/ImageMagick
-		cat >> "${HOME}"/.config/ImageMagick/policy.xml <<- EOF
-		<?xml version="1.0" encoding="UTF-8"?>
-		<!DOCTYPE policymap [
-		<!ELEMENT policymap (policy)+>
-		!ATTLIST policymap xmlns CDATA #FIXED ''>
-		<!ELEMENT policy EMPTY>
-		<!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED
-			name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED
-			stealth NMTOKEN #IMPLIED value CDATA #IMPLIED>
-		]>
-		<policymap>
-			<policy domain="coder" rights="read | write" pattern="PS" />
-			<policy domain="coder" rights="read | write" pattern="PS2" />
-			<policy domain="coder" rights="read | write" pattern="PS3" />
-			<policy domain="coder" rights="read | write" pattern="EPS" />
-			<policy domain="coder" rights="read | write" pattern="PDF" />
-			<policy domain="coder" rights="read | write" pattern="XPS" />
-		</policymap>
-		EOF
-	fi
-}
-
-src_configure() {
-	local mycmakeargs_pre=( ) extra fft_opts=( )
-
-	if use custom-cflags; then
-		#go from slowest to fastest acceleration
-		local acce="None"
-		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)
-	[[ ${CHOST} = *-darwin* ]] && \
-		extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
-
-	if use fftw; then
-		fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
-	elif use mkl; then
-		local bits=$(get_libdir)
-		fft_opts=( -DGMX_FFT_LIBRARY=mkl
-			-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
-			-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
-		)
-	else
-		fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
-	fi
-
-	if use lmfit; then
-		local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
-	else
-		local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
-	fi
-
-	mycmakeargs_pre+=(
-		"${fft_opts[@]}"
-		"${lmfit_opts[@]}"
-		-DGMX_X11=$(usex X)
-		-DGMX_EXTERNAL_BLAS=$(usex blas)
-		-DGMX_EXTERNAL_LAPACK=$(usex lapack)
-		-DGMX_OPENMP=$(usex openmp)
-		-DGMX_COOL_QUOTES=$(usex offensive)
-		-DGMX_USE_TNG=$(usex tng)
-		-DGMX_BUILD_MANUAL=$(usex build-manual)
-		-DGMX_HWLOC=$(usex hwloc)
-		-DGMX_DEFAULT_SUFFIX=off
-		-DGMX_SIMD="$acce"
-		-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
-		-DBUILD_TESTING=$(usex test)
-		-DGMX_BUILD_UNITTESTS=$(usex test)
-		-DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
-		${extra}
-	)
-
-	for x in ${GMX_DIRS}; do
-		einfo "Configuring for ${x} precision"
-		local suffix=""
-		#if we build single and double - double is suffixed
-		use double-precision && use single-precision && \
-			[[ ${x} = "double" ]] && suffix="_d"
-		local p
-		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
-		local 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" )
-		local 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"
-		local mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_THREAD_MPI=OFF
-			-DGMX_MPI=ON
-			-DGMX_OPENMM=OFF
-			-DGMXAPI=OFF
-			"${opencl[@]}"
-			"${cuda[@]}"
-			-DGMX_BUILD_MDRUN_ONLY=ON
-			-DBUILD_SHARED_LIBS=OFF
-			-DGMX_BUILD_MANUAL=OFF
-			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
-			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
-			)
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
-	done
-}
-
-src_compile() {
-	for x in ${GMX_DIRS}; do
-		einfo "Compiling for ${x} precision"
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile	python_packaging/all
-			BUILD_DIR="${WORKDIR}/${P}" \
-				distutils-r1_src_compile
-		fi
-		# not 100% necessary for rel ebuilds as available from website
-		if use build-manual; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile manual
-		fi
-		use mpi || continue
-		einfo "Compiling for ${x} precision with mpi"
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
-			cmake_src_compile
-	done
-}
-
-src_test() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile check
-	done
-}
-
-src_install() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}" \
-			cmake_src_install
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}" \
-				cmake_src_install	python_packaging/install
-		fi
-		if use build-manual; then
-			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
-		fi
-
-		if use doc; then
-			if [[ ${PV} != *9999* ]]; then
-				newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf"
-			fi
-		fi
-
-		use mpi || continue
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
-			cmake_src_install
-	done
-
-	if use tng; then
-		insinto /usr/include/tng
-		doins src/external/tng_io/include/tng/*h
-	fi
-	# drop unneeded stuff
-	rm "${ED}"/usr/bin/GMXRC* || die
-	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do
-		local n=${x##*/gmx-completion-}
-		n="${n%.bash}"
-		cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die
-		newbashcomp "${T}"/"${n}" "${n}"
-	done
-	rm "${ED}"/usr/bin/gmx-completion*.bash || die
-	readme.gentoo_create_doc
-}
-
-pkg_postinst() {
-	einfo
-	einfo  "Please read and cite gromacs related papers from list:"
-	einfo  "https://www.gromacs.org/articles.html"
-	einfo
-	readme.gentoo_print_elog
-}
diff --git a/sci-chemistry/gromacs/gromacs-2021.7-r1.ebuild b/sci-chemistry/gromacs/gromacs-2021.7-r1.ebuild
deleted file mode 100644
index 8b99117678ed..000000000000
--- a/sci-chemistry/gromacs/gromacs-2021.7-r1.ebuild
+++ /dev/null
@@ -1,360 +0,0 @@
-# Copyright 1999-2024 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=8
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-PYTHON_COMPAT=( python3_{10..12} )
-
-DISTUTILS_OPTIONAL=1
-DISTUTILS_USE_PEP517=no
-DISTUTILS_SINGLE_IMPL=1
-
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils
-
-if [[ ${PV} = *9999* ]]; then
-	EGIT_REPO_URI="
-		https://gitlab.com/gromacs/gromacs.git
-		https://github.com/gromacs/gromacs.git
-		"
-	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
-	inherit git-r3
-else
-	SRC_URI="
-		https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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="https://www.gromacs.org/"
-
-# see COPYING for details
-# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
-#        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
-LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
-SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
-
-CDEPEND="
-	X? (
-		x11-libs/libX11
-		x11-libs/libSM
-		x11-libs/libICE
-		)
-	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14:=[profiler] )
-	opencl? ( virtual/opencl )
-	openmp? (
-		sys-devel/gcc[openmp]
-		sys-devel/clang-runtime[openmp]
-	)
-	fftw? ( sci-libs/fftw:3.0= )
-	hwloc? ( sys-apps/hwloc:= )
-	lapack? ( virtual/lapack )
-	lmfit? ( sci-libs/lmfit:= )
-	mkl? ( sci-libs/mkl )
-	mpi? ( virtual/mpi )
-	${PYTHON_DEPS}
-	"
-BDEPEND="${CDEPEND}
-	virtual/pkgconfig
-	build-manual? (
-		app-text/doxygen
-		$(python_gen_cond_dep '
-			dev-python/sphinx[${PYTHON_USEDEP}]
-		')
-		media-gfx/mscgen
-		media-gfx/graphviz
-		dev-texlive/texlive-latex
-		dev-texlive/texlive-latexextra
-		media-gfx/imagemagick
-	)"
-RDEPEND="${CDEPEND}"
-
-REQUIRED_USE="
-	|| ( single-precision double-precision )
-	doc? ( !build-manual )
-	cuda? ( single-precision )
-	opencl? ( single-precision )
-	cuda? ( !opencl )
-	mkl? ( !blas !fftw !lapack )
-	${PYTHON_REQUIRED_USE}"
-
-DOCS=( AUTHORS README )
-
-RESTRICT="!test? ( test )"
-
-PATCHES=(
-	"${FILESDIR}/${PN}-2021-musl-stdint.patch"
-	"${FILESDIR}/${PN}-2021-cuda-detection.patch"
-	"${FILESDIR}/${PN}-2021-cstdint-include.patch"
-)
-
-if [[ ${PV} != *9999 ]]; then
-	S="${WORKDIR}/${PN}-${PV/_/-}"
-fi
-
-pkg_pretend() {
-	[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
-}
-
-pkg_setup() {
-	[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
-	python-single-r1_pkg_setup
-}
-
-src_unpack() {
-	if [[ ${PV} != *9999 ]]; then
-		default
-	else
-		git-r3_src_unpack
-		if use test; then
-			EGIT_REPO_URI="https://gitlab.com/gromacs/gromacs-regressiontests.git" \
-			EGIT_BRANCH="${EGIT_BRANCH}" \
-			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
-				git-r3_src_unpack
-		fi
-	fi
-}
-
-src_prepare() {
-	#notes/todos
-	# -on apple: there is framework support
-
-	xdg_environment_reset #591952
-
-	cmake_src_prepare
-
-	use cuda && cuda_src_prepare
-
-	GMX_DIRS=""
-	use single-precision && GMX_DIRS+=" float"
-	use double-precision && GMX_DIRS+=" double"
-
-	if use test; then
-		for x in ${GMX_DIRS}; do
-			mkdir -p "${WORKDIR}/${P}_${x}" || die
-			cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
-		done
-	fi
-
-	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
-	if use build-manual; then
-		# try to create policy for imagemagik
-		mkdir -p "${HOME}"/.config/ImageMagick
-		cat >> "${HOME}"/.config/ImageMagick/policy.xml <<- EOF
-		<?xml version="1.0" encoding="UTF-8"?>
-		<!DOCTYPE policymap [
-		<!ELEMENT policymap (policy)+>
-		!ATTLIST policymap xmlns CDATA #FIXED ''>
-		<!ELEMENT policy EMPTY>
-		<!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED
-			name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED
-			stealth NMTOKEN #IMPLIED value CDATA #IMPLIED>
-		]>
-		<policymap>
-			<policy domain="coder" rights="read | write" pattern="PS" />
-			<policy domain="coder" rights="read | write" pattern="PS2" />
-			<policy domain="coder" rights="read | write" pattern="PS3" />
-			<policy domain="coder" rights="read | write" pattern="EPS" />
-			<policy domain="coder" rights="read | write" pattern="PDF" />
-			<policy domain="coder" rights="read | write" pattern="XPS" />
-		</policymap>
-		EOF
-	fi
-}
-
-src_configure() {
-	local mycmakeargs_pre=( ) extra fft_opts=( )
-	local acce="AUTO"
-
-	if use custom-cflags; then
-		#go from slowest to fastest acceleration
-		acce="None"
-		if (use amd64 || use x86); then
-			use cpu_flags_x86_sse2 && acce="SSE2"
-			use cpu_flags_x86_sse4_1 && acce="SSE4.1"
-			use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
-			use cpu_flags_x86_avx && acce="AVX_256"
-			use cpu_flags_x86_avx2 && acce="AVX2_256"
-			use cpu_flags_x86_avx512f && acce="AVX_512"
-		elif (use arm); then
-			use cpu_flags_arm_neon && acce="ARM_NEON"
-		elif (use arm64); then
-			use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD"
-		fi
-	else
-		strip-flags
-	fi
-
-	#to create man pages, build tree binaries are executed (bug #398437)
-	[[ ${CHOST} = *-darwin* ]] && \
-		extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
-
-	if use fftw; then
-		fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
-	elif use mkl; then
-		local bits=$(get_libdir)
-		fft_opts=( -DGMX_FFT_LIBRARY=mkl
-			-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
-			-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
-		)
-	else
-		fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
-	fi
-
-	if use lmfit; then
-		local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
-	else
-		local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
-	fi
-
-	mycmakeargs_pre+=(
-		"${fft_opts[@]}"
-		"${lmfit_opts[@]}"
-		-DGMX_X11=$(usex X)
-		-DGMX_EXTERNAL_BLAS=$(usex blas)
-		-DGMX_EXTERNAL_LAPACK=$(usex lapack)
-		-DGMX_OPENMP=$(usex openmp)
-		-DGMX_COOL_QUOTES=$(usex offensive)
-		-DGMX_USE_TNG=$(usex tng)
-		-DGMX_BUILD_MANUAL=$(usex build-manual)
-		-DGMX_HWLOC=$(usex hwloc)
-		-DGMX_DEFAULT_SUFFIX=off
-		-DGMX_SIMD="$acce"
-		-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
-		-DBUILD_TESTING=$(usex test)
-		-DGMX_BUILD_UNITTESTS=$(usex test)
-		-DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
-		${extra}
-	)
-
-	for x in ${GMX_DIRS}; do
-		einfo "Configuring for ${x} precision"
-		local suffix=""
-		#if we build single and double - double is suffixed
-		use double-precision && use single-precision && \
-			[[ ${x} = "double" ]] && suffix="_d"
-		local p
-		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
-		local gpu=( "-DGMX_GPU=OFF" )
-		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
-		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
-		local 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"
-		local mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_THREAD_MPI=OFF
-			-DGMX_MPI=ON
-			-DGMX_OPENMM=OFF
-			-DGMXAPI=OFF
-			"${opencl[@]}"
-			"${cuda[@]}"
-			-DGMX_BUILD_MDRUN_ONLY=ON
-			-DBUILD_SHARED_LIBS=OFF
-			-DGMX_BUILD_MANUAL=OFF
-			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
-			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
-			)
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure
-		[[ ${CHOST} != *-darwin* ]] || \
-		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
-	done
-}
-
-src_compile() {
-	for x in ${GMX_DIRS}; do
-		einfo "Compiling for ${x} precision"
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile	python_packaging/all
-			BUILD_DIR="${WORKDIR}/${P}" \
-				distutils-r1_src_compile
-		fi
-		# not 100% necessary for rel ebuilds as available from website
-		if use build-manual; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile manual
-		fi
-		use mpi || continue
-		einfo "Compiling for ${x} precision with mpi"
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
-			cmake_src_compile
-	done
-}
-
-src_test() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile check
-	done
-}
-
-src_install() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}" \
-			cmake_src_install
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}" \
-				cmake_src_install	python_packaging/install
-		fi
-		if use build-manual; then
-			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
-		fi
-
-		if use doc; then
-			if [[ ${PV} != *9999* ]]; then
-				newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf"
-			fi
-		fi
-
-		use mpi || continue
-		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
-			cmake_src_install
-	done
-
-	if use tng; then
-		insinto /usr/include/tng
-		doins src/external/tng_io/include/tng/*h
-	fi
-	# drop unneeded stuff
-	rm "${ED}"/usr/bin/GMXRC* || die
-	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do
-		local n=${x##*/gmx-completion-}
-		n="${n%.bash}"
-		cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die
-		newbashcomp "${T}"/"${n}" "${n}"
-	done
-	rm "${ED}"/usr/bin/gmx-completion*.bash || die
-	readme.gentoo_create_doc
-}
-
-pkg_postinst() {
-	einfo
-	einfo  "Please read and cite gromacs related papers from list:"
-	einfo  "https://www.gromacs.org/articles.html"
-	einfo
-	readme.gentoo_print_elog
-}
diff --git a/sci-chemistry/gromacs/gromacs-2022.6.ebuild b/sci-chemistry/gromacs/gromacs-2022.6.ebuild
deleted file mode 100644
index 92b1f497c860..000000000000
--- a/sci-chemistry/gromacs/gromacs-2022.6.ebuild
+++ /dev/null
@@ -1,337 +0,0 @@
-# Copyright 1999-2024 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=8
-
-CMAKE_MAKEFILE_GENERATOR="ninja"
-
-PYTHON_COMPAT=( python3_{10..12} )
-
-DISTUTILS_OPTIONAL=1
-DISTUTILS_USE_PEP517=no
-DISTUTILS_SINGLE_IMPL=1
-
-inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils
-
-if [[ ${PV} = *9999* ]]; then
-	EGIT_REPO_URI="
-		https://gitlab.com/gromacs/gromacs.git
-		https://github.com/gromacs/gromacs.git
-		"
-	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
-	inherit git-r3
-else
-	SRC_URI="
-		https://ftp.gromacs.org/gromacs/${P}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV}.pdf )
-		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
-	# since 2022 arm support was dropped (but not arm64)
-	KEYWORDS="~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
-fi
-
-ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon"
-
-DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="https://www.gromacs.org/"
-
-# see COPYING for details
-# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
-#        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
-LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
-SLOT="0/${PV}"
-IUSE="blas clang clang-cuda cuda  +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
-
-CDEPEND="
-	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )
-	opencl? ( virtual/opencl )
-	openmp? (
-		sys-devel/gcc[openmp]
-		sys-devel/clang-runtime[openmp]
-	)
-	fftw? ( sci-libs/fftw:3.0= )
-	hwloc? ( sys-apps/hwloc:= )
-	lapack? ( virtual/lapack )
-	mkl? ( sci-libs/mkl )
-	mpi? ( virtual/mpi[cxx] )
-	sci-libs/lmfit:=
-	>=dev-cpp/muParser-2.3:=
-	${PYTHON_DEPS}
-	"
-BDEPEND="${CDEPEND}
-	virtual/pkgconfig
-	clang? ( >=sys-devel/clang-6:* )
-	build-manual? (
-		app-text/doxygen
-		$(python_gen_cond_dep '
-			dev-python/sphinx[${PYTHON_USEDEP}]
-		')
-		media-gfx/mscgen
-		media-gfx/graphviz
-		dev-texlive/texlive-latex
-		dev-texlive/texlive-latexextra
-		media-gfx/imagemagick
-	)"
-RDEPEND="${CDEPEND}
-	<sci-chemistry/dssp-4"
-
-REQUIRED_USE="
-	|| ( single-precision double-precision )
-	doc? ( !build-manual )
-	cuda? ( single-precision )
-	opencl? ( single-precision )
-	cuda? ( !opencl )
-	clang-cuda? ( clang cuda )
-	mkl? ( !blas !fftw !lapack )
-	${PYTHON_REQUIRED_USE}"
-
-DOCS=( AUTHORS README )
-
-RESTRICT="!test? ( test )"
-
-if [[ ${PV} != *9999 ]]; then
-	S="${WORKDIR}/${PN}-${PV/_/-}"
-fi
-
-pkg_pretend() {
-	[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
-}
-
-pkg_setup() {
-	[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
-	python-single-r1_pkg_setup
-}
-
-src_unpack() {
-	if [[ ${PV} != *9999 ]]; then
-		default
-	else
-		git-r3_src_unpack
-		if use test; then
-			EGIT_REPO_URI="https://gitlab.com/gromacs/gromacs-regressiontests.git" \
-			EGIT_BRANCH="${EGIT_BRANCH}" \
-			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
-				git-r3_src_unpack
-		fi
-	fi
-}
-
-src_prepare() {
-	#notes/todos
-	# -on apple: there is framework support
-
-	xdg_environment_reset #591952
-
-	# we can use clang as default
-	if use clang && ! tc-is-clang ; then
-		export CC=${CHOST}-clang
-		export CXX=${CHOST}-clang++
-	else
-		tc-export CXX CC
-	fi
-	# clang-cuda need to filter mfpmath
-	if use clang-cuda ; then
-		filter-mfpmath sse
-		filter-mfpmath i386
-	fi
-
-	cmake_src_prepare
-
-	use cuda && cuda_src_prepare
-
-	GMX_DIRS=""
-	use single-precision && GMX_DIRS+=" float"
-	use double-precision && GMX_DIRS+=" double"
-
-	if use test; then
-		for x in ${GMX_DIRS}; do
-			mkdir -p "${WORKDIR}/${P}_${x}" || die
-			cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
-		done
-	fi
-
-	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
-	if use build-manual; then
-		# try to create policy for imagemagik
-		mkdir -p "${HOME}"/.config/ImageMagick
-		cat >> "${HOME}"/.config/ImageMagick/policy.xml <<- EOF
-		<?xml version="1.0" encoding="UTF-8"?>
-		<!DOCTYPE policymap [
-		<!ELEMENT policymap (policy)+>
-		!ATTLIST policymap xmlns CDATA #FIXED ''>
-		<!ELEMENT policy EMPTY>
-		<!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED
-			name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED
-			stealth NMTOKEN #IMPLIED value CDATA #IMPLIED>
-		]>
-		<policymap>
-			<policy domain="coder" rights="read | write" pattern="PS" />
-			<policy domain="coder" rights="read | write" pattern="PS2" />
-			<policy domain="coder" rights="read | write" pattern="PS3" />
-			<policy domain="coder" rights="read | write" pattern="EPS" />
-			<policy domain="coder" rights="read | write" pattern="PDF" />
-			<policy domain="coder" rights="read | write" pattern="XPS" />
-		</policymap>
-		EOF
-	fi
-}
-
-src_configure() {
-	local mycmakeargs_pre=( ) extra fft_opts=( )
-	local acce="AUTO"
-
-	if use custom-cflags; then
-		#go from slowest to fastest acceleration
-		acce="None"
-		if (use amd64 || use x86); then
-			use cpu_flags_x86_sse2 && acce="SSE2"
-			use cpu_flags_x86_sse4_1 && acce="SSE4.1"
-			use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
-			use cpu_flags_x86_avx && acce="AVX_256"
-			use cpu_flags_x86_avx2 && acce="AVX2_256"
-			use cpu_flags_x86_avx512f && acce="AVX_512"
-		elif (use arm); then
-			use cpu_flags_arm_neon && acce="ARM_NEON"
-		elif (use arm64); then
-			use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD"
-		fi
-	else
-		strip-flags
-	fi
-
-	#to create man pages, build tree binaries are executed (bug #398437)
-	[[ ${CHOST} = *-darwin* ]] && \
-		extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
-
-	if use fftw; then
-		fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
-	elif use mkl; then
-		local bits=$(get_libdir)
-		fft_opts=( -DGMX_FFT_LIBRARY=mkl
-			-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
-			-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
-		)
-	else
-		fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
-	fi
-
-	mycmakeargs_pre+=(
-		"${fft_opts[@]}"
-		"${lmfit_opts[@]}"
-		-DGMX_USE_LMFIT=EXTERNAL
-		-DGMX_USE_MUPARSER=EXTERNAL
-		-DGMX_EXTERNAL_BLAS=$(usex blas)
-		-DGMX_EXTERNAL_LAPACK=$(usex lapack)
-		-DGMX_OPENMP=$(usex openmp)
-		-DGMX_COOL_QUOTES=$(usex offensive)
-		-DGMX_USE_TNG=$(usex tng)
-		-DGMX_BUILD_MANUAL=$(usex build-manual)
-		-DGMX_HWLOC=$(usex hwloc)
-		-DGMX_DEFAULT_SUFFIX=off
-		-DGMX_SIMD="$acce"
-		-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
-		-DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp"
-		-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" )
-		[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
-		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
-		local mycmakeargs=(
-			${mycmakeargs_pre[@]} ${p}
-			-DGMX_MPI=$(usex mpi)
-			-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
-	done
-}
-
-src_compile() {
-	for x in ${GMX_DIRS}; do
-		einfo "Compiling for ${x} precision"
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile	python_packaging/all
-			BUILD_DIR="${WORKDIR}/${P}" \
-				distutils-r1_src_compile
-		fi
-		# not 100% necessary for rel ebuilds as available from website
-		if use build-manual; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}"\
-				cmake_src_compile manual
-		fi
-	done
-}
-
-src_test() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}"\
-			cmake_src_compile check
-	done
-}
-
-src_install() {
-	for x in ${GMX_DIRS}; do
-		BUILD_DIR="${WORKDIR}/${P}_${x}" \
-			cmake_src_install
-		if use python; then
-			BUILD_DIR="${WORKDIR}/${P}_${x}" \
-				cmake_src_install	python_packaging/install
-		fi
-		if use build-manual; then
-			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
-		fi
-
-		if use doc; then
-			if [[ ${PV} != *9999* ]]; then
-				newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf"
-			fi
-		fi
-	done
-
-	if use tng; then
-		insinto /usr/include/tng
-		doins src/external/tng_io/include/tng/*h
-	fi
-	# drop unneeded stuff
-	rm "${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 "${ED}"/usr/bin/gmx-completion*.bash || die
-	readme.gentoo_create_doc
-}
-
-pkg_postinst() {
-	einfo
-	einfo  "Please read and cite gromacs related papers from list:"
-	einfo  "https://www.gromacs.org/articles.html"
-	einfo
-	readme.gentoo_print_elog
-}
diff --git a/sci-chemistry/gromacs/gromacs-2023.5.ebuild b/sci-chemistry/gromacs/gromacs-2023.5.ebuild
index 2a5380591fb1..8fee11bfa4bd 100644
--- a/sci-chemistry/gromacs/gromacs-2023.5.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2023.5.ebuild
@@ -26,7 +26,7 @@ else
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
 		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
 	# since 2022 arm support was dropped (but not arm64)
-	KEYWORDS="~amd64 -arm arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
+	KEYWORDS="amd64 -arm arm64 ~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"
diff --git a/sci-chemistry/gromacs/gromacs-2024.3.ebuild b/sci-chemistry/gromacs/gromacs-2024.3.ebuild
index 8920f98c381c..b03a6066f99f 100644
--- a/sci-chemistry/gromacs/gromacs-2024.3.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2024.3.ebuild
@@ -26,7 +26,7 @@ else
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
 		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
 	# since 2022 arm support was dropped (but not arm64)
-	KEYWORDS="~amd64 -arm arm64 ~riscv -x86 ~amd64-linux -x86-linux ~x64-macos"
+	KEYWORDS="amd64 -arm arm64 ~riscv -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"
diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
index 518711308a02..43c6b2799b5c 100644
--- a/sci-chemistry/gromacs/metadata.xml
+++ b/sci-chemistry/gromacs/metadata.xml
@@ -18,7 +18,6 @@
 		<flag name="gmxapi">Add support for gmxapi library</flag>
 		<flag name="gmxapi-legacy">Enable installing lagacy headers</flag>
 		<flag name="hwloc">Enable HWLoc lib support</flag>
-		<flag name="lmfit">Use external <pkg>sci-libs/lmfit</pkg></flag>
 		<flag name="nnpot">Allow to use <pkg>sci-libs/caffe2</pkg> for NN Potentials</flag>
 		<flag name="opencl">Enable opencl non-bonded kernels</flag>
 		<flag name="single-precision">Single precision version of gromacs (default)</flag>
author	V3n3RiX <venerix@koprulu.sector>	2024-11-24 03:02:55 +0000
committer	V3n3RiX <venerix@koprulu.sector>	2024-11-24 03:02:55 +0000
commit	530a5a826feeb71085fb8a01927f4d775a0b131b (patch)
tree	b7669c45ea3f2a3a37b2437817a370226bb1c819 /sci-chemistry/gromacs
parent	71dd9d29cdaf7cc0ecdb9ea37d128726a941c630 (diff)