gentoo auto-resync : 21:12:2022 - 01:52:55

16 files changed, 158 insertions, 154 deletions

diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 4bda80af8443..08e12d33c9f3 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -20,7 +20,7 @@ DIST manual-2021.5.pdf 12253641 BLAKE2B 8850715a2bb21345e1c9735aca1a5dd2ad916e5a
 DIST manual-2021.6.pdf 12256595 BLAKE2B 5d808e38571b38c1f6e0d115f6e604238206cc001f59d05ed855e80c324c0e6fd7767adb723b3d0edd1267ae5973a3b83b76bd04d2dc99769e6440600d8e2146 SHA512 64fe56422d7417f6f61b10346c99e24c3f423f0cedc3794e0809250282bc87ef692b47ae6c3f95ad7994aa3860ed82035cbacc76eb78a2f54a29052a05260af2
 DIST manual-2022.3.pdf 13080874 BLAKE2B 3e70da8f70281c78084f5f9af86cdcda187c7b3085f08d95487992a65e31b7dae0b3e66d914dc0bccaf1bfe4c672d2018f38d0bde679759545aca55d1df1f554 SHA512 f634eac722d4a6f77820ef46024d9209de97fb6afb52333f200c2717049d8d09e31f0ef7bac8f154d79ae43fa31541ed6c3d839dd088433222ebdace298b5fae
 DIST manual-2022.4.pdf 13080976 BLAKE2B 45685fa1d727aa30425e946ac72e0bd723528032e3fb45525d3c025316ee2682ea3c9cc2fd75b5cd4e900adbc6e7f577e3368d9e0681294fd1515df3d2e5d840 SHA512 a7ac3a80a90f14b6917e15633d77230d24cdcf19ade38d14b35c6451074848a7754b33c612e2a26a657f2edd3d6710e5a8130cacb107d4085d1bd934267ad623
-DIST manual-2023_rc1.pdf 13506754 BLAKE2B 9487753e788fa5b2d01255717769e0b01cf7adcb4ae99a1f37f4ad0f8acccfbf4eff0a4c76add63bc82bffdf844cf8dd1d858d15a6bacd6635ec3a3474e10f6f SHA512 f26df914402793c656a798847524c0b9207a4163bb36d6cb90740a699418719f7b124343b4886e50d92023c14f8c1e61e950c12b8e1e4702007e34677cd17ef2
+DIST manual-2023-rc1.pdf 13506754 BLAKE2B 9487753e788fa5b2d01255717769e0b01cf7adcb4ae99a1f37f4ad0f8acccfbf4eff0a4c76add63bc82bffdf844cf8dd1d858d15a6bacd6635ec3a3474e10f6f SHA512 f26df914402793c656a798847524c0b9207a4163bb36d6cb90740a699418719f7b124343b4886e50d92023c14f8c1e61e950c12b8e1e4702007e34677cd17ef2
 DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275 SHA512 3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb
 DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036
 DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B 1dcde67525d40ababa74d9e8ba2dd3fdef1de7d1018491e102edd71d3a622925f213b5a0812e5448882b4cb5fb578317e8e5029bdc4bd53008aa8441a3d9dea1 SHA512 7c71f36a1cef22562f14dcd233e90ad2fe370ae1a7d3b5268727259b374e12d4754253735ac8745d3738bdbc1cc2067780fda5e393be2ff264f632fe4e0c1978
@@ -31,19 +31,19 @@ DIST regressiontests-2021.6.tar.gz 48537070 BLAKE2B 982fad6b23da5c1e6d32009f9f08
 DIST regressiontests-2022.3.tar.gz 48615675 BLAKE2B 731d9a210dcd481df937182a9a8239087549abd118d1386175ef68979e139ae33089cfc304e0389670ad15a196008c282ddf62968a7e8bfccac22c0a96add276 SHA512 98888ad908705ac29ae958591368e994b091a1619782b49601e41f576c821eb3c96a713449151b8db59d46bc6dd3bcb363f5d0cda354ce6b39a9bb93ba31f913
 DIST regressiontests-2022.4.tar.gz 48614599 BLAKE2B d41d59d4336455c87f3877be48ec49b2cdc989548c51ef9c8277b05bb6cf3dc05ebfa91a0248cc113c130a0ed19aae2c8316184caf37b72aa612b211fe41b144 SHA512 6495a286b201774ea2a922376ff5c0abaae7aaef1dfd28a1a61c817b5c6ac83db99300d43cc019745ca32a025e1f8a7f538342af539d9d753e494c550b429706
 DIST regressiontests-2023-rc1.tar.gz 48611523 BLAKE2B 4ef09171007c45f38239c8e966d0c9a611ee9b133c91fb51fc5d25a7f67eab01e32b1ef89c12b42eb140b5e189834697e4116ad6c9c302ab33d15cf871ac61d6 SHA512 f5c2a486f8b416140b69841c42df8bb1e38fc0d7b58badc4370a59ca543c48c7875a877eab828ee03f87e55501f4e8fcdd18103939825f8b57f681f99b108f42
-EBUILD gromacs-2018.8-r1.ebuild 6889 BLAKE2B 977f6f9f9e2bf41f4085c5eee585689285383f9227a3876b265e0443a368ce028e6a1c1fa988133b73cfe930bd6ae778550b0e3e51bd34e63b6eef2e0763f2a9 SHA512 cb8a8cbe6430fa3eb9b829dbb2c8c5a96501e683433c3da2d5cebb40ddacb00928ae46de9244c862dcf71764a4ef01678a274701c975f14b7a3f9d008e4b8b4a
-EBUILD gromacs-2019.6-r1.ebuild 7212 BLAKE2B deaaca94bc0c306800989796f723370b44da365228d0af5c74c815f488118f0ed9d6a67e16e8efe2bba229ed157ea5b3527e1b842527ff926c4cf7ca3aae13ab SHA512 39fd71dd0a31e74a96d5a0506718821fd4a53c191238e574f5adf1e12c4534f78953c2ffd573d1ecde3b214fba3f1da71b9241a54ae0ebb397cfee44e7cc2020
-EBUILD gromacs-2019.6-r2.ebuild 7269 BLAKE2B a9045a4f746be59b3ef435e78377104380d2028b5cd8cd0efb716aa495a7c8276a03c1c22fadfa9835bfd1e32bb24486dba7fafb6cf0408ebd6ab5a6d7c59c39 SHA512 ad2463f99690b05c06d0d80787be1a157def7a1e5ad838ab696c9ee2e4e5688da0fd8cf85a4f10994a1df433ad287a7038a05b01b7d00b5d80a6c375ff888801
-EBUILD gromacs-2020.4-r1.ebuild 10061 BLAKE2B 0ac267aa8b0501ce98be570f2c16ffed7f39735729fc746c509c073b170db6274fc720357847dc8cdc6e18c590cfb3bcfc1fed9a7d9b2b6f4348d121ad1463b9 SHA512 5dd5ed052a2fe81eadf3e8833b824d7cd68989d76882934d96a29fd6338036dfc56d3827fb977bf233b230562aa65a2fd947ed41bf143c3fc68c0f06282c4732
-EBUILD gromacs-2020.7.ebuild 10064 BLAKE2B 34000bcc42997099d04f9505e467e81e098e3ffd578e96ea34e24b6a46a44dd2b89b8d1ff37680de51f43fbbd6e8d9f20397628bebe012b805cb9b00a7361847 SHA512 51e5e488c95cf8e4d63f9673b37237ea14adefcec2d49c66e61cc75c4a00aaf82591037bd910bc2c306f8bfd2ee124e9528dee64eab8415d3ad18269d4168538
-EBUILD gromacs-2021.3-r1.ebuild 10268 BLAKE2B 2906c4cb6e4cbbcda5cec35dcbe174640144537b419c5d605b2065649cf95467fa3281bfabdf5ab458667b63468b0be6df54aac8f8170e9b692e8260cfc9616b SHA512 4743b464b1a250bd20f59ebba382e081f3abdaa07a165c6e1fcf7c0b2f1d3d5c52bc0cbbf9f6257c31c1dcd3e0dc1061f78a34e0f1847765f77c9e5b076fe0f0
-EBUILD gromacs-2021.5.ebuild 10271 BLAKE2B 09e6e7941ed2ab8b923e4c164a9535756b62e10407035d2569824e0c5d1c3becd7eea46241fe636f23cadb3e5b1fec960a16b6be12041a06da8d92eafe445182 SHA512 2b1ff8c9cacc0fb217bec29b7b3cfc4d0ce20f5beb77bd567fc7653625fe7429aa897a32d36e4deab14526df6cb0dd4f46937acd186d7b45a7e54bd65d966edf
-EBUILD gromacs-2021.6.ebuild 10271 BLAKE2B 09e6e7941ed2ab8b923e4c164a9535756b62e10407035d2569824e0c5d1c3becd7eea46241fe636f23cadb3e5b1fec960a16b6be12041a06da8d92eafe445182 SHA512 2b1ff8c9cacc0fb217bec29b7b3cfc4d0ce20f5beb77bd567fc7653625fe7429aa897a32d36e4deab14526df6cb0dd4f46937acd186d7b45a7e54bd65d966edf
-EBUILD gromacs-2021.9999.ebuild 10215 BLAKE2B 8d519848b856dcd186caf3a7650bcb1ab835f92cbca4334c26e3a63944475aea2d5c2999cc23158fd030c99cc1c94f29014e133dc6fddcd9c4f7805010f2db71 SHA512 951eeb4e0c3c4807b143bf97754e6ec1ef2606499f778e04aaa707b8a33c434743b6c9e873101d6d78720e79a77d3750a492c17df22e3eb4ff2af8007069f3ce
-EBUILD gromacs-2022.3.ebuild 9816 BLAKE2B 7cae6c6e0e61af7062f83b301d02b43dd21d29a22fe25cda690f36fd319a8bcb676fc1748791b5a3b1317452ff397ab1cc7f62ae360b402011fd9d13d875b012 SHA512 17854ca744a237dc7037f30e8234035b9017b95c90b7ea95acfba393eb3851179ac120dcadf6f92759a42e802a81b677f994b17fe3ad537f7bc1bc0ff22b2d41
-EBUILD gromacs-2022.4.ebuild 9816 BLAKE2B 7cae6c6e0e61af7062f83b301d02b43dd21d29a22fe25cda690f36fd319a8bcb676fc1748791b5a3b1317452ff397ab1cc7f62ae360b402011fd9d13d875b012 SHA512 17854ca744a237dc7037f30e8234035b9017b95c90b7ea95acfba393eb3851179ac120dcadf6f92759a42e802a81b677f994b17fe3ad537f7bc1bc0ff22b2d41
-EBUILD gromacs-2022.9999.ebuild 9411 BLAKE2B 52d043a9c1206aebaddb74403752811ae65e3ca9ae2a156ce3497645363974a74881e9c2b0b05a01a78dcaa72b858557bfd47c64b6f78c0247bc8b1fd3fd434b SHA512 86cf615adbb840f3f23bcf179373530776693580fb98f489b2faa9ed970b570f759dc1769443468ad99e19594a35ed86b3dcdc8e97bbb108945ef95367f39446
-EBUILD gromacs-2023.9999.ebuild 9338 BLAKE2B 88beb60a464141a9608d554150dcc35a595e10f14874a3cba249a7b5aa1e22b34d53315017e7e869d598bee6eb96d6867169a62d2f75875108597e193497ff42 SHA512 9a2be9a32279c8662e66fd784e2dd29733b27420871f441de818992a0296c63583e8276d6fe96e135d77f54d706aa031763bbc9b7babc4ca694575761db11f51
-EBUILD gromacs-2023_rc1.ebuild 9338 BLAKE2B 88beb60a464141a9608d554150dcc35a595e10f14874a3cba249a7b5aa1e22b34d53315017e7e869d598bee6eb96d6867169a62d2f75875108597e193497ff42 SHA512 9a2be9a32279c8662e66fd784e2dd29733b27420871f441de818992a0296c63583e8276d6fe96e135d77f54d706aa031763bbc9b7babc4ca694575761db11f51
-EBUILD gromacs-9999.ebuild 9338 BLAKE2B 88beb60a464141a9608d554150dcc35a595e10f14874a3cba249a7b5aa1e22b34d53315017e7e869d598bee6eb96d6867169a62d2f75875108597e193497ff42 SHA512 9a2be9a32279c8662e66fd784e2dd29733b27420871f441de818992a0296c63583e8276d6fe96e135d77f54d706aa031763bbc9b7babc4ca694575761db11f51
+EBUILD gromacs-2018.8-r1.ebuild 6663 BLAKE2B e8ad49c7711cc66b23982f3878469f05570430dfd523f0b6d382d3cb268dc83c8e7c58fc65e14341776b1b53667e67ecac3fefb4ac4f2c3a9ebec8ae69a4c8e9 SHA512 1d643cbec284478077ab580f093f1213493833a31ec6c92247dd2be3116580a5725ba0bb13b6543ce6ccc8e30903b61d4e7cbf6735fe5685ac372f4ce45a91fc
+EBUILD gromacs-2019.6-r1.ebuild 6987 BLAKE2B a1b1ab4a44cdc8dccc0e1b59968d0eb1980f29d6832a8866c45eb975398acc4a763d04246b656b9835430d2f65f85516182694db75c63c3727b37a542daf4a18 SHA512 315b24af88d73f39f71657632444d90c75568ab0f8cab26db6efd2bf7a48a5da6883c7bba152ea6f6ef3e407ae0828997d8ec1ff2bc4df350d07bd9f4b0af0cf
+EBUILD gromacs-2019.6-r2.ebuild 7044 BLAKE2B 4e3efee40fcf70267e3dfc91ee3a1d648892a66d713b36945d49fcaddd8aeec93a06a7e541187bed8334ddf1445e46822425c7126e0f966690a9501804c0a7d4 SHA512 6ba9c1e0293cd202ffe4689c97e39ebca7a4680bbb1c0acec21622fc5486bec8fdf091b6b49120961306c48b000f5d1804429bf7642043801a2593c83701915f
+EBUILD gromacs-2020.4-r1.ebuild 9835 BLAKE2B e43cf4ccef489ef190513f3b7c58ee2102bceb577a89cc4a2ba7636832e254f73d38b8ea39bc3a6c5a787a7c03166feeb63b3c537ca2b8cbbbec67f15676041b SHA512 837f23ca7174dc7a0e210e5cd5bad3fc5702e971f2f25b350b5953e879b89a466549f7a40c8fd7b79850f9b15bc9de4a8af3465eb2586b7416ac5f9ae80f43f3
+EBUILD gromacs-2020.7.ebuild 9838 BLAKE2B 4ee7852fa5b5ff4ce277edcac0908ea4689387e073e7db922f4296fd00dd0240bf9e3b639c5fe8684aa92292a992ad0c608680ed2910084d940fa0c1f2aa61fb SHA512 68bf8266f72b7195d8efbe4e4dbd104544f8cda63aa94d79f95e0f4c734c71ef2af3a2ecc52c19a2bb570d89ef064fdd34b4b333e70a5539ecdb34eeee0942cf
+EBUILD gromacs-2021.3-r1.ebuild 10042 BLAKE2B 623d9ec88841c1ca7c80f86e8fc017821c79a6d35bf1d5e31ceddebedd775cd14779608e54ff15e1f061c71eb7029dafcba5b09172eb262350e4a24984bb424c SHA512 c2112b107f082b51decca1c0cf07b7c09d0bdfac4228ad73728ad1db4b214253a51e0435cc5650f136dc50433fbc33892407b2a206cc89aaf5585d5ac1320ffc
+EBUILD gromacs-2021.5.ebuild 10045 BLAKE2B c6dcb4373636b85999d5977dd77ef1af00dbf6c0180f909fb5b2b50f853bedcfd40562434eb1cdb661cdfc4db9067dadff56a58092b8012da6eb177b156cee2b SHA512 319dedef4da4bf679ff298e5450f883062344cdf767d257c08d1ed61bd8feb4be9c994685b6ffe78c48cab473b74009f235134045a63cd9c3c3b48ea7f306c0e
+EBUILD gromacs-2021.6.ebuild 10044 BLAKE2B afcf683643b5808abe13ec94473871434bb660d376d3696d0dca95dee0cfe109bceb026644cc880fe659136b05cc567da565d34ee0409711ffc5083d7b730768 SHA512 29faf6227d2f5e01c205de486d6e2790da61497cb55a5f7855d8688168d7b1edb279676db5f276d7ef54742ec7ccdfb85e603f0fb5eff50e3289a6aba5c789ef
+EBUILD gromacs-2021.9999.ebuild 9989 BLAKE2B 3aa0458322c25710920abdd4609245dd3c7b679229458543ffd4830893d832fb2585bed41afd299a23c787ba9d8a17a32ea9e44bc4f84047870037d06a1f5a4c SHA512 f0e5b1c1980d2f27196d348d6b362f1fd976af6579549eea8a1bf723073ed83a9ee7031b3e2de50abe9c23fabb6c736232b5ef0b20d4776608153f617b3001af
+EBUILD gromacs-2022.3.ebuild 9590 BLAKE2B 8158822224006946b320786b17f607d4f561a0427a5f44dcfd69cba2feb5aee7d3e1b86a4ebd9f712ea8a475cd166d29e1e1441e2160a703662fa324b2f7db53 SHA512 22561e31e3abbbc834a0478e43fcc533d7a3d51352e46cf202adb0714953d257f8f8b75034289c8ba6755de7e29f3c0dbfbbb275cd4997d631b280045881d9ca
+EBUILD gromacs-2022.4.ebuild 9590 BLAKE2B 8158822224006946b320786b17f607d4f561a0427a5f44dcfd69cba2feb5aee7d3e1b86a4ebd9f712ea8a475cd166d29e1e1441e2160a703662fa324b2f7db53 SHA512 22561e31e3abbbc834a0478e43fcc533d7a3d51352e46cf202adb0714953d257f8f8b75034289c8ba6755de7e29f3c0dbfbbb275cd4997d631b280045881d9ca
+EBUILD gromacs-2022.9999.ebuild 9590 BLAKE2B 8158822224006946b320786b17f607d4f561a0427a5f44dcfd69cba2feb5aee7d3e1b86a4ebd9f712ea8a475cd166d29e1e1441e2160a703662fa324b2f7db53 SHA512 22561e31e3abbbc834a0478e43fcc533d7a3d51352e46cf202adb0714953d257f8f8b75034289c8ba6755de7e29f3c0dbfbbb275cd4997d631b280045881d9ca
+EBUILD gromacs-2023.9999.ebuild 9534 BLAKE2B 1ebe091e96c5cf231de9edb6659089ee84f49f06d9c093a099cd1c30ce0e03b35db34477c7d8f27f4c68a598376cc6f8df834aee8c3c56ec191fb54d246d4545 SHA512 79f8655ddc978812628a3fbc7927928e1bf6b7baa91c47c0d8fce81966d894bd04a0b152bb19be20b25734986c4d8da37b6586b9e82f66c56275c52cef05265a
+EBUILD gromacs-2023_rc1.ebuild 9534 BLAKE2B 1ebe091e96c5cf231de9edb6659089ee84f49f06d9c093a099cd1c30ce0e03b35db34477c7d8f27f4c68a598376cc6f8df834aee8c3c56ec191fb54d246d4545 SHA512 79f8655ddc978812628a3fbc7927928e1bf6b7baa91c47c0d8fce81966d894bd04a0b152bb19be20b25734986c4d8da37b6586b9e82f66c56275c52cef05265a
+EBUILD gromacs-9999.ebuild 9534 BLAKE2B 1ebe091e96c5cf231de9edb6659089ee84f49f06d9c093a099cd1c30ce0e03b35db34477c7d8f27f4c68a598376cc6f8df834aee8c3c56ec191fb54d246d4545 SHA512 79f8655ddc978812628a3fbc7927928e1bf6b7baa91c47c0d8fce81966d894bd04a0b152bb19be20b25734986c4d8da37b6586b9e82f66c56275c52cef05265a
 MISC metadata.xml 1375 BLAKE2B 321b7db8536061655a6efaa40110f4858633921292eba465b85fe0cb50280842e511f2f11385fe5d62bbdfb40e9c0c76e8e986a1efce8eac25d52c438d7ed5f4 SHA512 cc61e0b477f6576079a0f7910475b9091c1c521fbb48efab365d355e3c0a80cd19e1ea9028cb269d37c2572546b1be66a210512e40ff0f2d6314d1b0138cdba6
diff --git a/sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild b/sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild
index fb79ed729b5a..255810902b42 100644
--- a/sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild
@@ -8,15 +8,15 @@ CMAKE_MAKEFILE_GENERATOR="ninja"
 inherit bash-completion-r1 cmake cuda readme.gentoo-r1 toolchain-funcs xdg-utils
 
 SRC_URI="
-	http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-	doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
+	https://ftp.gromacs.org/gromacs/${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"
 
 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/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -48,6 +48,7 @@ RDEPEND="${CDEPEND}"
 REQUIRED_USE="
 	|| ( single-precision double-precision )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )"
 
@@ -106,11 +107,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild b/sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild
index b04308aaa907..bf9f493d1163 100644
--- a/sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild
@@ -8,15 +8,15 @@ CMAKE_MAKEFILE_GENERATOR="ninja"
 inherit bash-completion-r1 cmake cuda readme.gentoo-r1 toolchain-funcs xdg-utils
 
 SRC_URI="
-	http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-	doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-	test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+	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"
 
 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/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -50,6 +50,7 @@ RDEPEND="${CDEPEND}"
 REQUIRED_USE="
 	|| ( single-precision double-precision )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
@@ -109,11 +110,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild b/sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild
index 71a5399a8a70..ea9f998593a4 100644
--- a/sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild
@@ -8,15 +8,15 @@ CMAKE_MAKEFILE_GENERATOR="ninja"
 inherit bash-completion-r1 cmake cuda readme.gentoo-r1 toolchain-funcs xdg-utils
 
 SRC_URI="
-	http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-	doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-	test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+	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"
 
 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/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -50,6 +50,7 @@ RDEPEND="${CDEPEND}"
 REQUIRED_USE="
 	|| ( single-precision double-precision )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
@@ -111,11 +112,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild b/sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild
index 90ca3b46ae0a..a1a975ee8107 100644
--- a/sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild
@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
+		https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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="http://www.gromacs.org/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -76,6 +76,7 @@ REQUIRED_USE="
 	|| ( single-precision double-precision )
 	doc? ( !build-manual )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
@@ -181,11 +182,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2020.7.ebuild b/sci-chemistry/gromacs/gromacs-2020.7.ebuild
index ef73982121ff..afbf991e279f 100644
--- a/sci-chemistry/gromacs/gromacs-2020.7.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.7.ebuild
@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
+		https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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="http://www.gromacs.org/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -76,6 +76,7 @@ REQUIRED_USE="
 	|| ( single-precision double-precision )
 	doc? ( !build-manual )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
@@ -181,11 +182,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild b/sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild
index c8f88acab2c3..f55212f3bdc7 100644
--- a/sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild
@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
+		https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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="http://www.gromacs.org/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -76,6 +76,7 @@ REQUIRED_USE="
 	|| ( single-precision double-precision )
 	doc? ( !build-manual )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
@@ -189,11 +190,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2021.5.ebuild b/sci-chemistry/gromacs/gromacs-2021.5.ebuild
index c3df9c15d1d4..0a8e8fdc1642 100644
--- a/sci-chemistry/gromacs/gromacs-2021.5.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.5.ebuild
@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
+		https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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="http://www.gromacs.org/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -76,6 +76,7 @@ REQUIRED_USE="
 	|| ( single-precision double-precision )
 	doc? ( !build-manual )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
@@ -189,11 +190,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2021.6.ebuild b/sci-chemistry/gromacs/gromacs-2021.6.ebuild
index c3df9c15d1d4..0614696b9b09 100644
--- a/sci-chemistry/gromacs/gromacs-2021.6.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.6.ebuild
@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
+		https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
-	KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
+		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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="http://www.gromacs.org/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -76,6 +76,7 @@ REQUIRED_USE="
 	|| ( single-precision double-precision )
 	doc? ( !build-manual )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
@@ -189,11 +190,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
index 44a39087816b..31f880174588 100644
--- a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
+		https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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="http://www.gromacs.org/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -76,6 +76,7 @@ REQUIRED_USE="
 	|| ( single-precision double-precision )
 	doc? ( !build-manual )
 	cuda? ( single-precision )
+	opencl? ( single-precision )
 	cuda? ( !opencl )
 	mkl? ( !blas !fftw !lapack )
 	${PYTHON_REQUIRED_USE}"
@@ -187,11 +188,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2022.3.ebuild b/sci-chemistry/gromacs/gromacs-2022.3.ebuild
index 8719a5c86554..d0f55aca4bc1 100644
--- a/sci-chemistry/gromacs/gromacs-2022.3.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022.3.ebuild
@@ -22,9 +22,9 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${P}.tar.gz
+		https://ftp.gromacs.org/gromacs/${P}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
+		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
 	# since 2022 arm support was dropped (but not arm64)
 	KEYWORDS="~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
 fi
@@ -32,7 +32,7 @@ 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/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -75,6 +75,7 @@ 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 )
@@ -200,11 +201,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2022.4.ebuild b/sci-chemistry/gromacs/gromacs-2022.4.ebuild
index 8719a5c86554..d0f55aca4bc1 100644
--- a/sci-chemistry/gromacs/gromacs-2022.4.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022.4.ebuild
@@ -22,9 +22,9 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${P}.tar.gz
+		https://ftp.gromacs.org/gromacs/${P}.tar.gz
 		doc? ( https://ftp.gromacs.org/manual/manual-${PV}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
+		test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
 	# since 2022 arm support was dropped (but not arm64)
 	KEYWORDS="~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
 fi
@@ -32,7 +32,7 @@ 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/"
+HOMEPAGE="https://www.gromacs.org/"
 
 # see COPYING for details
 # https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
@@ -75,6 +75,7 @@ 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 )
@@ -200,11 +201,6 @@ src_configure() {
 
 	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
diff --git a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
index f8165b39b590..d0f55aca4bc1 100644
--- a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
@@ -22,24 +22,24 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		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 ~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"
 
 DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
+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 cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="blas clang clang-cuda cuda  +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	blas? ( virtual/blas )
@@ -56,6 +56,7 @@ CDEPEND="
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
+	clang? ( >=sys-devel/clang-6:* )
 	build-manual? (
 		app-doc/doxygen
 		$(python_gen_cond_dep '
@@ -74,7 +75,9 @@ 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}"
 
@@ -115,6 +118,19 @@ src_prepare() {
 
 	xdg_environment_reset #591952
 
+	# we can use clang as default
+	if use clang && ! tc-is-clang ; then
+		export CC=${CHOST}-clang
+		export CXX=${CHOST}-clang++
+	else
+		tc-export CXX CC
+	fi
+	# clang-cuda need to filter mfpmath
+	if use clang-cuda ; then
+		filter-mfpmath sse
+		filter-mfpmath i386
+	fi
+
 	cmake_src_prepare
 
 	use cuda && cuda_src_prepare
@@ -185,11 +201,6 @@ src_configure() {
 
 	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
@@ -232,6 +243,7 @@ src_configure() {
 		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
 		local gpu=( "-DGMX_GPU=OFF" )
 		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
+		[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
 		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}
diff --git a/sci-chemistry/gromacs/gromacs-2023.9999.ebuild b/sci-chemistry/gromacs/gromacs-2023.9999.ebuild
index 55fe829229e7..c69ff70b99d3 100644
--- a/sci-chemistry/gromacs/gromacs-2023.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2023.9999.ebuild
@@ -22,24 +22,24 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		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 )"
 	# since 2022 arm support was dropped (but not arm64)
-	KEYWORDS="~amd64 -arm ~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"
 
 DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
+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 cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="blas clang clang-cuda cuda  +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	blas? ( virtual/blas )
@@ -51,11 +51,12 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi[cxx] )
 	sci-libs/lmfit:=
-	>=dev-cpp/muParser-2.3.4:=
+	>=dev-cpp/muParser-2.3:=
 	${PYTHON_DEPS}
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
+	clang? ( >=sys-devel/clang-6:* )
 	build-manual? (
 		app-doc/doxygen
 		$(python_gen_cond_dep '
@@ -73,7 +74,9 @@ 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}"
 
@@ -114,6 +117,19 @@ src_prepare() {
 
 	xdg_environment_reset #591952
 
+	# we can use clang as default
+	if use clang && ! tc-is-clang ; then
+		export CC=${CHOST}-clang
+		export CXX=${CHOST}-clang++
+	else
+		tc-export CXX CC
+	fi
+	# clang-cuda need to filter mfpmath
+	if use clang-cuda ; then
+		filter-mfpmath sse
+		filter-mfpmath i386
+	fi
+
 	cmake_src_prepare
 
 	use cuda && cuda_src_prepare
@@ -184,11 +200,6 @@ src_configure() {
 
 	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
@@ -230,6 +241,7 @@ src_configure() {
 		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
 		local gpu=( "-DGMX_GPU=OFF" )
 		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
+		[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
 		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}
diff --git a/sci-chemistry/gromacs/gromacs-2023_rc1.ebuild b/sci-chemistry/gromacs/gromacs-2023_rc1.ebuild
index 55fe829229e7..c69ff70b99d3 100644
--- a/sci-chemistry/gromacs/gromacs-2023_rc1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2023_rc1.ebuild
@@ -22,24 +22,24 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		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 )"
 	# since 2022 arm support was dropped (but not arm64)
-	KEYWORDS="~amd64 -arm ~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"
 
 DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
+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 cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="blas clang clang-cuda cuda  +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	blas? ( virtual/blas )
@@ -51,11 +51,12 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi[cxx] )
 	sci-libs/lmfit:=
-	>=dev-cpp/muParser-2.3.4:=
+	>=dev-cpp/muParser-2.3:=
 	${PYTHON_DEPS}
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
+	clang? ( >=sys-devel/clang-6:* )
 	build-manual? (
 		app-doc/doxygen
 		$(python_gen_cond_dep '
@@ -73,7 +74,9 @@ 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}"
 
@@ -114,6 +117,19 @@ src_prepare() {
 
 	xdg_environment_reset #591952
 
+	# we can use clang as default
+	if use clang && ! tc-is-clang ; then
+		export CC=${CHOST}-clang
+		export CXX=${CHOST}-clang++
+	else
+		tc-export CXX CC
+	fi
+	# clang-cuda need to filter mfpmath
+	if use clang-cuda ; then
+		filter-mfpmath sse
+		filter-mfpmath i386
+	fi
+
 	cmake_src_prepare
 
 	use cuda && cuda_src_prepare
@@ -184,11 +200,6 @@ src_configure() {
 
 	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
@@ -230,6 +241,7 @@ src_configure() {
 		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
 		local gpu=( "-DGMX_GPU=OFF" )
 		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
+		[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
 		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
index 55fe829229e7..c69ff70b99d3 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
@@ -22,24 +22,24 @@ if [[ ${PV} = *9999* ]]; then
 	inherit git-r3
 else
 	SRC_URI="
-		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
-		doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
-		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+		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 )"
 	# since 2022 arm support was dropped (but not arm64)
-	KEYWORDS="~amd64 -arm ~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"
 
 DESCRIPTION="The ultimate molecular dynamics simulation package"
-HOMEPAGE="http://www.gromacs.org/"
+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 cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="blas clang clang-cuda cuda  +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	blas? ( virtual/blas )
@@ -51,11 +51,12 @@ CDEPEND="
 	mkl? ( sci-libs/mkl )
 	mpi? ( virtual/mpi[cxx] )
 	sci-libs/lmfit:=
-	>=dev-cpp/muParser-2.3.4:=
+	>=dev-cpp/muParser-2.3:=
 	${PYTHON_DEPS}
 	"
 BDEPEND="${CDEPEND}
 	virtual/pkgconfig
+	clang? ( >=sys-devel/clang-6:* )
 	build-manual? (
 		app-doc/doxygen
 		$(python_gen_cond_dep '
@@ -73,7 +74,9 @@ 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}"
 
@@ -114,6 +117,19 @@ src_prepare() {
 
 	xdg_environment_reset #591952
 
+	# we can use clang as default
+	if use clang && ! tc-is-clang ; then
+		export CC=${CHOST}-clang
+		export CXX=${CHOST}-clang++
+	else
+		tc-export CXX CC
+	fi
+	# clang-cuda need to filter mfpmath
+	if use clang-cuda ; then
+		filter-mfpmath sse
+		filter-mfpmath i386
+	fi
+
 	cmake_src_prepare
 
 	use cuda && cuda_src_prepare
@@ -184,11 +200,6 @@ src_configure() {
 
 	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
@@ -230,6 +241,7 @@ src_configure() {
 		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
 		local gpu=( "-DGMX_GPU=OFF" )
 		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
+		[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
 		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
 		mycmakeargs=(
 			${mycmakeargs_pre[@]} ${p}