gentoo resync : 15.06.2021

12 files changed, 374 insertions, 22 deletions

diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 796f237d7b12..15f4d8cc1d82 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -6,6 +6,7 @@ DIST gromacs-2020.4.tar.gz 29149899 BLAKE2B a07c8efd96137d58c1edf4ac9b5aafeb16d9
 DIST gromacs-2020.5.tar.gz 29148909 BLAKE2B ea439ae95d4af67a77d53182f7ddab702799edab8527c1b6ad20625d21a81f3e3c0cc699fa0b656625bffcca0bdd5a1e104aea4f592ee2db92b4f1a460ad0e80 SHA512 fe38fda36d31aef5ce01a3dbc29c9f50d3cc05b20bb34a9a8f10fda5aecde4f93ca8a3f85433139e1bb88fc23d77916a4aff5a292abaa528bd0e6138e84cba18
 DIST gromacs-2020.6.tar.gz 29196621 BLAKE2B b350fc62fd8eeb3f2b042fa74a4ed42e43a7b74efd8fddb60ec086a814048a52b8625da65fa5c4cf2cb1e22f8347562bc84d38bf34441fc5ebc6abaa38b0eea0 SHA512 4ce4d6b9ae33e9cd2a1ad3313e80acf63ded21dac897b01dbf87df2e318181796ef64c8a1d3e0a6058b972d8d88d00f710cd0277db12f38fc2c9b29772c98bea
 DIST gromacs-2021.1.tar.gz 37971732 BLAKE2B 722a3c21afd9d5ad432b601c99a2d5ebb85012479851d52517559bc113d75424e7509f417fb74f5f935ae6614e01a31e7361e7e673c966964fd73f08621c8415 SHA512 7f9104a3df8aa808940fd380653e43ae716167df717687717d67ddd556a29acc6ba7c2e78ff9b920b145eb521998645bee0b3816438b1398374b6b7a1831513e
+DIST gromacs-2021.2.tar.gz 37976386 BLAKE2B 8818321bbcbdee25356bbf909d9c667f9d7cf180e696a323a61017683234d1269decc8f8d72b8012a8cc207f69e5cd97e2ab48dbbff06d82bbb407bc0578854b SHA512 51b1728f41932274436ab807d569109e2b0e145abcb5cf9c9b7daf6a7396f2f8716dc28fb93cf178c97a7eaeab2a88878d0bc71dd6c6abe7e829d579e7968615
 DIST gromacs-2021.tar.gz 35061679 BLAKE2B a7d8bd728480455e5c069392e3921a4f788802ec164ee24241cac9bc7c555cee07ef26853efa61e40a787fa87e6d20af35d56b98ac6a3757ef07fc4176679e19 SHA512 10d9d64b3c2329613a18d861589428841f55bede45e1800aec25246258209be1385aabaa0d5b52425c0ac21804c38b401db76448bb539ff3cf25f8b94e09575c
 DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5
 DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb
@@ -15,15 +16,17 @@ DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B 1dcde67525d40ababa74d9e8ba2d
 DIST regressiontests-2020.5.tar.gz 48541167 BLAKE2B 81f0505090203c970178ca4eba8dfd54d942a20970525cad954833481cd79141fa33fc97e8940ca83cee104ef6b017bc0f7bbed9eddc620a86c818760b3fc261 SHA512 aba67542ed00145cae8de040e4a9074a8a359a529135180e6083b2330934962302349d382d6626bddc6971ae6d44e09c8ea44d5df55ca5fcd038055a1c3e5cc3
 DIST regressiontests-2020.6.tar.gz 48541232 BLAKE2B dbb405bd9168775984de8c9fb9e3fa2398d2790e2e4de23711c51a01dc3ea570d172a35d4924742ad5eda463eb0a885e6924512801e82b241600ceaefd5db70d SHA512 497a9e7d438b0b7b0734a97cf3683baf480ecc056e96b09f1e143c362ff047a4e51e323216750501c954559579716dc024d3c51319bd2c85fa719466ce4330b2
 DIST regressiontests-2021.1.tar.gz 48516304 BLAKE2B 61e49e7a3ce0856cd22a6adc360f476bd4978650e21ad64074d3cd8db1d6109fb86cb91bcb161d00d1e912cf3fa40dd83c07e5cc873dc2177a11d7fb304e7ecc SHA512 c1158b7890e2ff94c6600e531fdceee439f19ee2d18093b8be68fbd18064aae4b035c697ebda4e9b74d61c68d905c26515a41c34a2ac9f8dd8a29c5348ecbab1
+DIST regressiontests-2021.2.tar.gz 48514312 BLAKE2B 81b007d5e5e1d054349c73dc8bc3589db328752e48a66687c0ad36be87ebe580df9cbd93b193a724669bd5765af06ec306f2e12af00a228af616de03943d6f05 SHA512 b687ddfd3dc6ec1051af2a3253633703ef1c82335d1df23379819ea47e44dfcd417e81e29610cc584d4c5fb1ee1cbc76731a3fd31b529d8cdd0b9c22f432c7ec
 DIST regressiontests-2021.tar.gz 48513192 BLAKE2B e27898ef3936495fce111c8debdafbdaafae07cd9b27c8591cc27695f681fddda34f083d427e5b3afd2f318ff41201eabc915025f1fddef61ae29ceb13f37557 SHA512 e33578d32b929d516614592d0bf4aac4e518cc4f18fee4048d5b73b11f4373494c6d8aa43442e4e2be632c12c058657bce1064be82c515787d57b449c1241e48
-EBUILD gromacs-2018.8.ebuild 6944 BLAKE2B a91190e99ed188eeff085d164dee6d65a886906cc4555bbbd61f195e345cb276b5ccfc67e4e356253b11ff2af60af61783be70425292220c5aa5172ece1a21d3 SHA512 5df8545501f57f44a88406da75185fa107fb44446cdbd26bb0ed79086484e9933e0d147de39d7b7797bd6d18f8b2fcdbbe5acda3fc2c39ca29490452d4776082
-EBUILD gromacs-2019.6.ebuild 7265 BLAKE2B 70135e4b38335ccbf51d99a22572dd07bb25df895b4dd50da0297ed7852884bb102e40d94216c04b9503e58473579e8b001f4c94fe8cc164a4d6277b52384f59 SHA512 b95fdca7d93c3817ff820d5e2692b9c396a0fae46e7a700c2aab3e3fcfe29c76099222f61213a7c1e1279fc61dba74dcdb22127b6ada4ee870e813c1d0407e68
-EBUILD gromacs-2020.4.ebuild 9798 BLAKE2B 1b5f2c4d9f095e656c64c5478141dcfca3906640b25aabedf8582e707c6ae3862368b67c4dc79e9244caf5161573fd548169fcd3dbd2129a7d19e54602202d85 SHA512 74ec944c55091fc2ce6923b532e3c9a32a2b73de5329edbbe34f9b4de34efb32d19b85698b7a5fa98053b1ce646ae8c7213386a525abf60ee655313a905b0a34
-EBUILD gromacs-2020.5.ebuild 9801 BLAKE2B b8c3b202bfec4c8073be959a36269465508f342544013b16659ff652f8034a9f2ce18ebb1314564544862549ee4f472ba7afd54d5c4fdd6ecd532c6b5961ff29 SHA512 c6301bc851db9265c8ac1ce65c750b3bfd1e2c36f051002a0bf9f6a3e1fd6642886e0e61d4aa4fc5236fb6f0625aa3606a5494a26a039a20202f599a9670364f
-EBUILD gromacs-2020.6.ebuild 9801 BLAKE2B b8c3b202bfec4c8073be959a36269465508f342544013b16659ff652f8034a9f2ce18ebb1314564544862549ee4f472ba7afd54d5c4fdd6ecd532c6b5961ff29 SHA512 c6301bc851db9265c8ac1ce65c750b3bfd1e2c36f051002a0bf9f6a3e1fd6642886e0e61d4aa4fc5236fb6f0625aa3606a5494a26a039a20202f599a9670364f
-EBUILD gromacs-2020.9999.ebuild 9801 BLAKE2B b8c3b202bfec4c8073be959a36269465508f342544013b16659ff652f8034a9f2ce18ebb1314564544862549ee4f472ba7afd54d5c4fdd6ecd532c6b5961ff29 SHA512 c6301bc851db9265c8ac1ce65c750b3bfd1e2c36f051002a0bf9f6a3e1fd6642886e0e61d4aa4fc5236fb6f0625aa3606a5494a26a039a20202f599a9670364f
-EBUILD gromacs-2021.1.ebuild 10013 BLAKE2B 84d8df2311c84183cdc2e9766048b86eaf664ef40016632b3beffac251596e50c52ebe7cc4add2289ab092323895ef5b419ffa09114e614acc7dd3ca8b9db128 SHA512 0bc4811c4f5e54ff4df13415bdb6b3aaee3c37de5e839f39acf5cd21ded8b1b427470145c1cdae99d891757fa6060af15a29001427bc30018b4a72adf626a71d
-EBUILD gromacs-2021.9999.ebuild 9923 BLAKE2B 29847a40e8a7bc586d04dedbef998eff22388f91459cf364dcea0ff07bd5328e9dc2226237fbd608f96f5511f23d6de067804342c8c2faf95cc0e681403143a5 SHA512 b2ca0e12587d64b0482e026134d43530951b8b8c1df4f082bb85ffda51bc7b347617acf5f002f26e3a4607b29e2d974475fab573ea9d98dea7cf2028673647fc
-EBUILD gromacs-2021.ebuild 9974 BLAKE2B cfb46e429458b38c130ee731af60515ecca1660606ae7ec941dd2da0c5f2e84e8437c141126b859a9dc783c1ffe0b00376faa7535a65ea017a81febb57cb3ea6 SHA512 4c7ee67248e529af4f3f377c8da72e728954a62297b446fc0bc0fe84c3a75bc1ab8d9fdf5ab5e4205471519245a0a2d9f611b940ef641258523b479e3049f0ab
-EBUILD gromacs-9999.ebuild 9923 BLAKE2B 29847a40e8a7bc586d04dedbef998eff22388f91459cf364dcea0ff07bd5328e9dc2226237fbd608f96f5511f23d6de067804342c8c2faf95cc0e681403143a5 SHA512 b2ca0e12587d64b0482e026134d43530951b8b8c1df4f082bb85ffda51bc7b347617acf5f002f26e3a4607b29e2d974475fab573ea9d98dea7cf2028673647fc
+EBUILD gromacs-2018.8.ebuild 6943 BLAKE2B bd0a58000cf2c669bc4871f2f68d06b4ef7b4e40ef4a35ce306854fd1ebcdf99baed53199bc803b4fda40124226a1093168bf6fe262e27b9086bede6004db0ce SHA512 df2193024fec30dff1a9e87774267f93f46c1636893a4eb65d50ebe7314cf6cc39eee94c9b252247b40508cea2cbcbc6749681ce16c3ce461f0b2545e0418926
+EBUILD gromacs-2019.6.ebuild 7264 BLAKE2B 6196f750a81562c82f1004ba3e4be05193aa9100de0d5a917df242c1287989e83992a5574812f332639c95fc009b860fcfd4b563b5e5148dfa650ce82e861f5b SHA512 ac84483eeb66765b7ae0e5489d5c3b8d293dca6108b79dfcdc35674e033af1a487d0db0bcfc7ad1158fd3ae3aedef236a6549f8ade85483ef6dfb8309cccb05a
+EBUILD gromacs-2020.4.ebuild 9797 BLAKE2B 870bdddbca955a5433b82b76a47ab61fd56d679c04d46c22e57581a3326c5c82afada94aca5cfbff0ee03e48d7f50064d43c33427eabb27bf9f03182f3b7f231 SHA512 6355decbfea4f70b7729f3a64a66174354fed048c6ed4d0e326ef974a2681471c3c207dbe4d11b773cdda29f43ea4a73f71292d44bd4728e35c2c22f4af50786
+EBUILD gromacs-2020.5.ebuild 9800 BLAKE2B 334e9b961d3d704f95dd9aba5caa1c323e95aa4e79ff1e9c95dda998dd54e0cbda632feef930a57187f9e16a9260765eb4341aa33c8d3f7224522eb4168ae3b7 SHA512 954bad1826b6706af821e497bb0a4abbcd4013e3056e74ee74e9efe6ac1820e287b696621d66a53381fb21f3f49a629d17321b2c719ef48b347a8058d826fa36
+EBUILD gromacs-2020.6.ebuild 9800 BLAKE2B 334e9b961d3d704f95dd9aba5caa1c323e95aa4e79ff1e9c95dda998dd54e0cbda632feef930a57187f9e16a9260765eb4341aa33c8d3f7224522eb4168ae3b7 SHA512 954bad1826b6706af821e497bb0a4abbcd4013e3056e74ee74e9efe6ac1820e287b696621d66a53381fb21f3f49a629d17321b2c719ef48b347a8058d826fa36
+EBUILD gromacs-2020.9999.ebuild 9800 BLAKE2B 334e9b961d3d704f95dd9aba5caa1c323e95aa4e79ff1e9c95dda998dd54e0cbda632feef930a57187f9e16a9260765eb4341aa33c8d3f7224522eb4168ae3b7 SHA512 954bad1826b6706af821e497bb0a4abbcd4013e3056e74ee74e9efe6ac1820e287b696621d66a53381fb21f3f49a629d17321b2c719ef48b347a8058d826fa36
+EBUILD gromacs-2021.1.ebuild 10012 BLAKE2B 31de6cde38931315e9316a315f868d9571314d50b208e9ca8b46931fcfa17cbd2391ee0e0d635777f9ad2599161e15983bdf23419be83b810462984a0705156b SHA512 fce1e83a45c280085358d666f62c1eb1180129ce5a19c2f1bc61d63801195622774e453b7511e55e432dfd7d1c6d4a0e8f4dc0de6314a4a63b20a6eaa159914a
+EBUILD gromacs-2021.2.ebuild 10022 BLAKE2B 90dc43e1aafe220870c86471e8a13564f2022e2a5ec8df0c9abc8e029da1f78e037d7e61a3d25dcefe8484945a6595c2a8ade0622651c2a71e0ee5a159b3a47d SHA512 e5c8f7e14ae5cfdf7845d592e48df7355a5faa38521d24ec16e815140442749f4429e5cb781ba4e54aede3c28b24cb886b52ac2422f12258abac07a321513d75
+EBUILD gromacs-2021.9999.ebuild 9932 BLAKE2B 45040b96ec2454338a1085048ef3b9c22a18b20167993de547b0f0226124bdb4be9b8b6acc19a998373d8438ea10a4e1e364c46f10def7e84b2d0542807b7e30 SHA512 a926a895411c07f18262f8f4a785028551ad5d1b1644429b112be5c1d9f14a830f07de7a0acff11582093fb0ee33c4122b67ce96e568736f76d11f20f7b6665a
+EBUILD gromacs-2021.ebuild 9973 BLAKE2B 7c2db369fb2bf900cc30a2f4b8b35d3c193581a1db0885a46a43f81414c9abf057e3a3f9b88560ee51a903188ce1d4e90c9418dcc3692092a17d55596f5a09ad SHA512 79512ad0e28e079e0b76e14f0a01e9f54daf3516d0b51a5ee8e9406362e8c6099d90439bdf8a1aab1313e4e57889c568e7608acbc779de47abc314160e692928
+EBUILD gromacs-9999.ebuild 9932 BLAKE2B 45040b96ec2454338a1085048ef3b9c22a18b20167993de547b0f0226124bdb4be9b8b6acc19a998373d8438ea10a4e1e364c46f10def7e84b2d0542807b7e30 SHA512 a926a895411c07f18262f8f4a785028551ad5d1b1644429b112be5c1d9f14a830f07de7a0acff11582093fb0ee33c4122b67ce96e568736f76d11f20f7b6665a
 MISC metadata.xml 1149 BLAKE2B c2a231776a6e0e3b62c8ca9e05ee0012b5c90ff3d752034ff1f32e46c0cb5240f1a45a78ad0d8cf62c46ddcdd689aa50f9bbe955547f800baf7c037872295e98 SHA512 0799ce85673f6c8161fe18eeb6303844a0de41ea6c164c6bf16c42e7619c248c8d840dcffd55785699dbfd433d0b086c8982fc36a2414b3fdb687578602b6c83
diff --git a/sci-chemistry/gromacs/gromacs-2018.8.ebuild b/sci-chemistry/gromacs/gromacs-2018.8.ebuild
index 7c0c24d883f4..88cd8246d14d 100644
--- a/sci-chemistry/gromacs/gromacs-2018.8.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2018.8.ebuild
@@ -23,7 +23,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +doc double-precision +fftw +hwloc lapack mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
diff --git a/sci-chemistry/gromacs/gromacs-2019.6.ebuild b/sci-chemistry/gromacs/gromacs-2019.6.ebuild
index 5ba8f9df146a..b93b01a654e2 100644
--- a/sci-chemistry/gromacs/gromacs-2019.6.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2019.6.ebuild
@@ -23,7 +23,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +doc double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
diff --git a/sci-chemistry/gromacs/gromacs-2020.4.ebuild b/sci-chemistry/gromacs/gromacs-2020.4.ebuild
index 3c700bbb99a6..d04309a01fc7 100644
--- a/sci-chemistry/gromacs/gromacs-2020.4.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.4.ebuild
@@ -35,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
diff --git a/sci-chemistry/gromacs/gromacs-2020.5.ebuild b/sci-chemistry/gromacs/gromacs-2020.5.ebuild
index ff5aa7c43fdc..59a156235552 100644
--- a/sci-chemistry/gromacs/gromacs-2020.5.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.5.ebuild
@@ -35,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
diff --git a/sci-chemistry/gromacs/gromacs-2020.6.ebuild b/sci-chemistry/gromacs/gromacs-2020.6.ebuild
index ff5aa7c43fdc..59a156235552 100644
--- a/sci-chemistry/gromacs/gromacs-2020.6.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.6.ebuild
@@ -35,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
diff --git a/sci-chemistry/gromacs/gromacs-2020.9999.ebuild b/sci-chemistry/gromacs/gromacs-2020.9999.ebuild
index ff5aa7c43fdc..59a156235552 100644
--- a/sci-chemistry/gromacs/gromacs-2020.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2020.9999.ebuild
@@ -35,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
diff --git a/sci-chemistry/gromacs/gromacs-2021.1.ebuild b/sci-chemistry/gromacs/gromacs-2021.1.ebuild
index 75d52731734e..16a2bffe6a33 100644
--- a/sci-chemistry/gromacs/gromacs-2021.1.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.1.ebuild
@@ -35,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
diff --git a/sci-chemistry/gromacs/gromacs-2021.2.ebuild b/sci-chemistry/gromacs/gromacs-2021.2.ebuild
new file mode 100644
index 000000000000..e8cbb127fefd
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-2021.2.ebuild
@@ -0,0 +1,349 @@
+# Copyright 1999-2021 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=7
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+PYTHON_COMPAT=( python3_{7,8,9} )
+
+DISTUTILS_SINGLE_IMPL=1
+
+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils
+
+if [[ ${PV} = *9999* ]]; then
+	EGIT_REPO_URI="
+		https://gitlab.com/gromacs/gromacs.git
+		https://github.com/gromacs/gromacs.git
+		git://git.gromacs.org/gromacs.git"
+	[[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}"
+	inherit git-r3
+else
+	SRC_URI="
+		http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
+		test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
+	KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
+fi
+
+ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon"
+
+DESCRIPTION="The ultimate molecular dynamics simulation package"
+HOMEPAGE="http://www.gromacs.org/"
+
+# see COPYING for details
+# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
+#        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
+LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
+SLOT="0/${PV}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+
+CDEPEND="
+	X? (
+		x11-libs/libX11
+		x11-libs/libSM
+		x11-libs/libICE
+		)
+	blas? ( virtual/blas )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
+	opencl? ( virtual/opencl )
+	fftw? ( sci-libs/fftw:3.0 )
+	hwloc? ( sys-apps/hwloc )
+	lapack? ( virtual/lapack )
+	lmfit? ( sci-libs/lmfit )
+	mkl? ( sci-libs/mkl )
+	mpi? ( virtual/mpi )
+	${PYTHON_DEPS}
+	!sci-chemistry/gmxapi
+	"
+BDEPEND="${CDEPEND}
+	virtual/pkgconfig
+	doc? (
+		app-doc/doxygen
+		$(python_gen_cond_dep '
+			dev-python/sphinx[${PYTHON_MULTI_USEDEP}]
+		')
+		media-gfx/mscgen
+		media-gfx/graphviz
+		dev-texlive/texlive-latex
+		dev-texlive/texlive-latexextra
+		media-gfx/imagemagick
+	)"
+RDEPEND="${CDEPEND}"
+
+REQUIRED_USE="
+	|| ( single-precision double-precision )
+	cuda? ( single-precision )
+	cuda? ( !opencl )
+	mkl? ( !blas !fftw !lapack )
+	${PYTHON_REQUIRED_USE}"
+
+DOCS=( AUTHORS README )
+
+RESTRICT="!test? ( test )"
+
+if [[ ${PV} != *9999 ]]; then
+	S="${WORKDIR}/${PN}-${PV/_/-}"
+fi
+
+PATCHES=(
+	"${FILESDIR}/${PN}-2020-pytest.patch"
+	"${FILESDIR}/${PN}-2021-nblib.patch"
+)
+
+pkg_pretend() {
+	[[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs"
+	use openmp && ! tc-has-openmp && \
+		die "Please switch to an openmp compatible compiler"
+}
+
+pkg_setup() {
+	python-single-r1_pkg_setup
+}
+
+src_unpack() {
+	if [[ ${PV} != *9999 ]]; then
+		default
+	else
+		git-r3_src_unpack
+		if use test; then
+			EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
+			EGIT_BRANCH="${EGIT_BRANCH}" \
+			EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
+				git-r3_src_unpack
+		fi
+	fi
+}
+
+src_prepare() {
+	#notes/todos
+	# -on apple: there is framework support
+
+	xdg_environment_reset #591952
+
+	cmake_src_prepare
+
+	use cuda && cuda_src_prepare
+
+	GMX_DIRS=""
+	use single-precision && GMX_DIRS+=" float"
+	use double-precision && GMX_DIRS+=" double"
+
+	if use test; then
+		for x in ${GMX_DIRS}; do
+			mkdir -p "${WORKDIR}/${P}_${x}" || die
+			cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die
+		done
+	fi
+
+	DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats"
+
+	# try to create policy for imagemagik
+	mkdir -p ${HOME}/.config/ImageMagick
+	cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF
+	<?xml version="1.0" encoding="UTF-8"?>
+	<!DOCTYPE policymap [
+	<!ELEMENT policymap (policy)+>
+	!ATTLIST policymap xmlns CDATA #FIXED ''>
+	<!ELEMENT policy EMPTY>
+	<!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED
+			name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED
+			stealth NMTOKEN #IMPLIED value CDATA #IMPLIED>
+	]>
+	<policymap>
+		<policy domain="coder" rights="read | write" pattern="PS" />
+		<policy domain="coder" rights="read | write" pattern="PS2" />
+		<policy domain="coder" rights="read | write" pattern="PS3" />
+		<policy domain="coder" rights="read | write" pattern="EPS" />
+		<policy domain="coder" rights="read | write" pattern="PDF" />
+		<policy domain="coder" rights="read | write" pattern="XPS" />
+	</policymap>
+	EOF
+}
+
+src_configure() {
+	local mycmakeargs_pre=( ) extra fft_opts=( )
+
+	if use custom-cflags; then
+		#go from slowest to fastest acceleration
+		local acce="None"
+		if (use amd64 || use x86); then
+		use cpu_flags_x86_sse2 && acce="SSE2"
+		use cpu_flags_x86_sse4_1 && acce="SSE4.1"
+		use cpu_flags_x86_fma4 && acce="AVX_128_FMA"
+		use cpu_flags_x86_avx && acce="AVX_256"
+		use cpu_flags_x86_avx2 && acce="AVX2_256"
+		use cpu_flags_x86_avx512f && acce="AVX_512"
+		elif (use arm); then
+			use cpu_flags_arm_neon && acce="ARM_NEON"
+		elif (use arm64); then
+			use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD"
+		fi
+	else
+		strip-flags
+	fi
+
+	#to create man pages, build tree binaries are executed (bug #398437)
+	[[ ${CHOST} = *-darwin* ]] && \
+		extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
+
+	if use fftw; then
+		fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
+	elif use mkl && has_version "=sci-libs/mkl-10*"; then
+		fft_opts=( -DGMX_FFT_LIBRARY=mkl
+			-DMKL_INCLUDE_DIR="${MKLROOT}/include"
+			-DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)"
+		)
+	elif use mkl; then
+		local bits=$(get_libdir)
+		fft_opts=( -DGMX_FFT_LIBRARY=mkl
+			-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
+			-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
+		)
+	else
+		fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
+	fi
+
+	if use lmfit; then
+		local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
+	else
+		local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
+	fi
+
+	mycmakeargs_pre+=(
+		"${fft_opts[@]}"
+		"${lmfit_opts[@]}"
+		-DGMX_X11=$(usex X)
+		-DGMX_EXTERNAL_BLAS=$(usex blas)
+		-DGMX_EXTERNAL_LAPACK=$(usex lapack)
+		-DGMX_OPENMP=$(usex openmp)
+		-DGMX_COOL_QUOTES=$(usex offensive)
+		-DGMX_USE_TNG=$(usex tng)
+		-DGMX_BUILD_MANUAL=$(usex doc)
+		-DGMX_HWLOC=$(usex hwloc)
+		-DGMX_DEFAULT_SUFFIX=off
+		-DGMX_SIMD="$acce"
+		-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
+		-DBUILD_TESTING=$(usex test)
+		-DGMX_BUILD_UNITTESTS=$(usex test)
+		-DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
+		${extra}
+	)
+
+	for x in ${GMX_DIRS}; do
+		einfo "Configuring for ${x} precision"
+		local suffix=""
+		#if we build single and double - double is suffixed
+		use double-precision && use single-precision && \
+			[[ ${x} = "double" ]] && suffix="_d"
+		local p
+		[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
+		local gpu=( "-DGMX_GPU=OFF" )
+		[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
+		use opencl && gpu=( "-DGMX_GPU=OPENCL" )
+		mycmakeargs=(
+			${mycmakeargs_pre[@]} ${p}
+			-DGMX_MPI=OFF
+			-DGMX_THREAD_MPI=$(usex threads)
+			-DGMXAPI=$(usex gmxapi)
+			-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy)
+			"${gpu[@]}"
+			"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
+			-DGMX_BINARY_SUFFIX="${suffix}"
+			-DGMX_LIBS_SUFFIX="${suffix}"
+			-DGMX_PYTHON_PACKAGE=$(usex python)
+		)
+		BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure
+		[[ ${CHOST} != *-darwin* ]] || \
+		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die
+		use mpi || continue
+		einfo "Configuring for ${x} precision with mpi"
+		mycmakeargs=(
+			${mycmakeargs_pre[@]} ${p}
+			-DGMX_THREAD_MPI=OFF
+			-DGMX_MPI=ON
+			-DGMX_OPENMM=OFF
+			-DGMXAPI=OFF
+			"${opencl[@]}"
+			"${cuda[@]}"
+			-DGMX_BUILD_MDRUN_ONLY=ON
+			-DBUILD_SHARED_LIBS=OFF
+			-DGMX_BUILD_MANUAL=OFF
+			-DGMX_BINARY_SUFFIX="_mpi${suffix}"
+			-DGMX_LIBS_SUFFIX="_mpi${suffix}"
+			)
+		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure
+		[[ ${CHOST} != *-darwin* ]] || \
+		  sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die
+	done
+}
+
+src_compile() {
+	for x in ${GMX_DIRS}; do
+		einfo "Compiling for ${x} precision"
+		BUILD_DIR="${WORKDIR}/${P}_${x}"\
+			cmake_src_compile
+		if use python; then
+			BUILD_DIR="${WORKDIR}/${P}_${x}"\
+				cmake_src_compile	python_packaging/all
+			BUILD_DIR="${WORKDIR}/${P}" \
+				distutils-r1_src_compile
+		fi
+		# not 100% necessary for rel ebuilds as available from website
+		if use doc; then
+			BUILD_DIR="${WORKDIR}/${P}_${x}"\
+				cmake_src_compile manual
+		fi
+		use mpi || continue
+		einfo "Compiling for ${x} precision with mpi"
+		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
+			cmake_src_compile
+	done
+}
+
+src_test() {
+	for x in ${GMX_DIRS}; do
+		BUILD_DIR="${WORKDIR}/${P}_${x}"\
+			cmake_src_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}_${x}" \
+				cmake_src_install	python_packaging/install
+		fi
+		if use doc; then
+			newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
+		fi
+		use mpi || continue
+		BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
+			cmake_src_install
+	done
+
+	if use tng; then
+		insinto /usr/include/tng
+		doins src/external/tng_io/include/tng/*h
+	fi
+	# drop unneeded stuff
+	rm "${ED}"/usr/bin/GMXRC* || die
+	for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do
+		local n=${x##*/gmx-completion-}
+		n="${n%.bash}"
+		cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die
+		newbashcomp "${T}"/"${n}" "${n}"
+	done
+	rm "${ED}"/usr/bin/gmx-completion*.bash || die
+	readme.gentoo_create_doc
+}
+
+pkg_postinst() {
+	einfo
+	einfo  "Please read and cite:"
+	einfo  "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). "
+	einfo  "https://dx.doi.org/10.1021/ct700301q"
+	einfo
+	readme.gentoo_print_elog
+}
diff --git a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
index 82fafe89e639..19c3097b599b 100644
--- a/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
@@ -35,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
@@ -44,7 +44,7 @@ CDEPEND="
 		x11-libs/libICE
 		)
 	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
 	opencl? ( virtual/opencl )
 	fftw? ( sci-libs/fftw:3.0 )
 	hwloc? ( sys-apps/hwloc )
diff --git a/sci-chemistry/gromacs/gromacs-2021.ebuild b/sci-chemistry/gromacs/gromacs-2021.ebuild
index b5e91e41ba15..ea5d7cd93dc2 100644
--- a/sci-chemistry/gromacs/gromacs-2021.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.ebuild
@@ -35,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
index 82fafe89e639..19c3097b599b 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
@@ -35,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/"
 #        base,    vmd plugins, fftpack from numpy,  blas/lapck from netlib,        memtestG80 library,  mpi_thread lib
 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
 SLOT="0/${PV}"
-IUSE="X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
+IUSE="X blas cuda +custom-cflags +doc double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
 
 CDEPEND="
 	X? (
@@ -44,7 +44,7 @@ CDEPEND="
 		x11-libs/libICE
 		)
 	blas? ( virtual/blas )
-	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )
+	cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] )
 	opencl? ( virtual/opencl )
 	fftw? ( sci-libs/fftw:3.0 )
 	hwloc? ( sys-apps/hwloc )