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-rw-r--r--sci-chemistry/Manifest.gzbin11028 -> 11034 bytes
-rw-r--r--sci-chemistry/gromacs/Manifest12
-rw-r--r--sci-chemistry/gromacs/gromacs-2021.5.ebuild356
-rw-r--r--sci-chemistry/gromacs/gromacs-2022_rc1.ebuild (renamed from sci-chemistry/gromacs/gromacs-2022_beta1-r2.ebuild)4
-rw-r--r--sci-chemistry/mpqc/Manifest3
-rw-r--r--sci-chemistry/mpqc/files/mpqc-2.3.1-MPI-3.0.patch37
-rw-r--r--sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild48
7 files changed, 429 insertions, 31 deletions
diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz
index 6f1cb1bf56f1..6069fe7ad961 100644
--- a/sci-chemistry/Manifest.gz
+++ b/sci-chemistry/Manifest.gz
Binary files differ
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index eb4404d4562a..4b19626b924a 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -8,7 +8,8 @@ DIST gromacs-2020.6.tar.gz 29196621 BLAKE2B b350fc62fd8eeb3f2b042fa74a4ed42e43a7
DIST gromacs-2021.2.tar.gz 37976386 BLAKE2B 8818321bbcbdee25356bbf909d9c667f9d7cf180e696a323a61017683234d1269decc8f8d72b8012a8cc207f69e5cd97e2ab48dbbff06d82bbb407bc0578854b SHA512 51b1728f41932274436ab807d569109e2b0e145abcb5cf9c9b7daf6a7396f2f8716dc28fb93cf178c97a7eaeab2a88878d0bc71dd6c6abe7e829d579e7968615
DIST gromacs-2021.3.tar.gz 37987972 BLAKE2B d71995c7d5a34978246e33dc637ac3d273e547afcf72d1a107026650f03286ecdf27e4b9a70113b3c3a01af59ad49ac5c813aa6e5d2e8eb29fd05582a7a28d34 SHA512 da420917d06de2e192dfbb4e1b9f46989ed05b5c7e641c657104ed8f2bd8b22509bffd1ecfd7c965c80544eafa6af12d6d0aba7e1e7d9d14a4a88fb3fbf394a5
DIST gromacs-2021.4.tar.gz 38023262 BLAKE2B 4e1c9ca23f8bd89a990bac2730f846ce9fd6423aa6934866734272ac8f5ca29cdb51daec440b7ef2af56c68bdbab504c0c1b1a4d5f4af0b16666850bf286c5b2 SHA512 35b26b3df02d151373fab49022281b89e987c867257a998acc926b2b7151f5d4e46f11c398a24f4a174f668dd24a828b07d36594ac5d5506e10e40d4578427a2
-DIST gromacs-2022-beta1.tar.gz 39727355 BLAKE2B 2b17684e36f1a2746bd92e4cea2f7eedfcc1770eb127663b7d643a4e9518dc90f788c0f41dcff612d06edb05eeb06a13196810714d5cdf5a8ef5056100d75eb6 SHA512 a311a95b42647819d442be2a6106f4a3bbfa792856ac88ade9ee0793dff3a3bd0e6f2982bfa37d541b3a4673a24358fa72bf9267c3d1743bb01da673d84e0fa8
+DIST gromacs-2021.5.tar.gz 38023772 BLAKE2B 45e1f080b86626423e471f06b48b615db1913048f9f6998da8ce45408339b32f829d33dd2af57297a7d307fcffd556c333a58c309ee0f2adb021ca3755619b05 SHA512 56c1b312fc8e52ec6f86e445d2fa2d07107c461b35d4dc8cdf95580f05fd8e6c5fd671d0e72b2b9e74e3232bc8c41db496fe4bcaf2b9a3ae3c2cfa93489a31c5
+DIST gromacs-2022-rc1.tar.gz 39674628 BLAKE2B 8943a1e8445aa286305bb786e1303973e58325c01ce86883e5a72075b8ddd57453c61c8a0087a9ec73ea2903b04596109322151d8fadda350a4eace713cd962f SHA512 d6f45e46b653237154fefce95e3799ed2fc96d6a0365d027ef0aabd03cd3c3507108985caca8907c02479f05a10ab833efd3217e7def100897fa845e0ebf029f
DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5
DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb
DIST manual-2020.4.pdf 11851608 BLAKE2B 7b7bdf08e8946fcc448543b08391b94a67fee60a8c810597c1f09f70443f9d7db817c99622dd0c21c6317f5fdcd6c4a88589ecac57055cb0cd8597d6021026e7 SHA512 928555663c77de36393e625c29d388d4e1c8c1298e7a993d871839e0d4d8d18d190221ad8f1d975bd072bdd6a061e9ea5b9295f2ecf45f24b6523ea5ea290fed
@@ -16,7 +17,8 @@ DIST manual-2020.6.pdf 11850850 BLAKE2B 155e4eb9c200dcd0a38e3669b26077fcf310d437
DIST manual-2021.2.pdf 12252501 BLAKE2B 0dbf9024e1516076b0eeb46e41523b966d1d81f57504fe0501c7bc8575e74fb19e3452ac584757e425bcccbc737367fe83be87fd21a4287f4675cf87184b960b SHA512 14156d3b1017990e0be3ceb7ec055777a1aec4c347ac2e821a042d51c931f84ebca862f60644a90ed7ba4070cb14ff8babcde3e4351e4dbec84df8563e350984
DIST manual-2021.3.pdf 12255076 BLAKE2B 6ca516b6832507c9d4100679d1f9bc9e3ab17d226849b050764b0d0626247dc57ce49985f9a7fc0061f3df278923a83faa367ca8ab91c37e5624dc584a51a822 SHA512 5d53798f30ea00fcb4e1b35f7eaa4bebfc05dafa4f2d0c197dcf2b57a624ad3a98b74fd90722e40d0ac13a6fff4ca231f9d6340f52ba94659c827c53c2f1cb16
DIST manual-2021.4.pdf 12253232 BLAKE2B 0b859c08a07d5a615ac7a822b61d5a4f4296ca9773d383a07960dc629d6b1df23e1dec51561a4ac26789b84e49cc98b6d7cc10d943c61d7784052664ac1bacf9 SHA512 024f17a670518fc19a2a462186ed2a74f331c5c83b8ba4bbe148a53767515ba19e6af887a1baae3a7770af2095fad5c513784cc54f9d0f881395ad8a89760cba
-DIST manual-2022_beta1.pdf 13033013 BLAKE2B dda51c931e5b124d0fbd106a73b4f04d6d58374a8590b44d1f64897a2a2c97fb4a682275d2f2bd0907de5faec74d91550642bb505a3a316d2f7e20a84f0c1308 SHA512 ea7c1362fda8a4dc5b21242154daf9d9c66bdd2462d67335c56170189ed6f75a50bf51a0cdf8654886a3c0a537dfc0d364eb57f6602ce0065e4ac8ca106f5544
+DIST manual-2021.5.pdf 12253641 BLAKE2B 8850715a2bb21345e1c9735aca1a5dd2ad916e5a18881e7c9f3dda6f055ca12d9d379b74218138999ce50769efd8b9dd6447afbf70bbbefa2564dfb9fb276b91 SHA512 7635108c935e4953d722df6a16ee43edf97eef7e49f047218728f68f61f8f185192ff1d8b13a573b643b040955af211355a7b560c8a894c858d7f71249d41296
+DIST manual-2022_rc1.pdf 13051892 BLAKE2B 99b0a2110a0a7601d4e2d00f4bb3210fed8e0e4dcc2c3a17fa8e902cc713c8aee90eebbcd9b0cb3fd20fb539be6bcf32414fcd3c35a3f9b4677240877623ca93 SHA512 5ff91b2486792a525fc5fc08bfd31225e3c64018b519592ce899ce0a6f92fb366ea4d1b5df3473d264bc93a651c11583757b6603a855cdcd9ad18ec86e160fdc
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
@@ -24,7 +26,8 @@ DIST regressiontests-2020.6.tar.gz 48541232 BLAKE2B dbb405bd9168775984de8c9fb9e3
DIST regressiontests-2021.2.tar.gz 48514312 BLAKE2B 81b007d5e5e1d054349c73dc8bc3589db328752e48a66687c0ad36be87ebe580df9cbd93b193a724669bd5765af06ec306f2e12af00a228af616de03943d6f05 SHA512 b687ddfd3dc6ec1051af2a3253633703ef1c82335d1df23379819ea47e44dfcd417e81e29610cc584d4c5fb1ee1cbc76731a3fd31b529d8cdd0b9c22f432c7ec
DIST regressiontests-2021.3.tar.gz 48515038 BLAKE2B ee79d8adddc9c68f7d59d9e568b12bf4d1fe0e44c2810fee846ad6f689bbcacf60f5c266433946329e64e3127bc2d37a3f81f69c070c636b411b38067650c2cf SHA512 e14baa22ef2902a23125bbd9143ae7a9a4810498b321794ff1989f8d044d47db5db41d5225798fda08016c05e5f7f315178b5a6e35cdf01e3b6604670a8ce7a2
DIST regressiontests-2021.4.tar.gz 48541736 BLAKE2B 37b8e65e333dcfcfc795da631475807ffa4ecc3a85426b4de6dd2ccb50f40a78159149789da13f988340a62d21e7d6b1d4f0c6e7fe69120d4c94ab2252b4c440 SHA512 18663693cf9ce2ca3bd8df0f668e7a0c8236a7f5ae4ee02f621cbe52c139c506b61ac4cab200cc59caab41e9983ea93dfa062d7b52f6558a619096a8d439fb56
-DIST regressiontests-2022-beta1.tar.gz 48534065 BLAKE2B 4f0dd89b791fa11696460befa4a755dff14546abc10a4801ddb5f0286cee267ca983c082748b0ce9345a98b7fb98bb4a5387054a373acc543ff56b72e0ad9b64 SHA512 aa178a59bc7074e1d50d2cbe4d376f3593e0af6ad2a563627529fa4b0aa6a9bb29248caaace578150ab9e80feba3bf862ab964993eed183a79e35a189d10fecf
+DIST regressiontests-2021.5.tar.gz 48537298 BLAKE2B 860ac34aa8706ecdafab4472162775ce12726d93839079ebf9b7df8c2c6a1b47baa8a635c24cf4cb4551a32237c3de7da3197ec136b5bbf48663edc3943720ad SHA512 3605d04b2602339fb7d33e2776da2ada337ca58a3802472d47f490d4e8dd04249a950bf34608a498eedebf69f344c0311bac8f7fcb58ce0ebbb6d608ee39aa2e
+DIST regressiontests-2022-rc1.tar.gz 48609151 BLAKE2B b5ec84b9f3f506636136bf9112ea71f7ce5bad8b3dbec6d8c6b21ab13ddab8252a3038f1dd06e1f97cde47f918aff2c62325d09d51bc5632e1db7b84311dbd91 SHA512 a378f724a728fbadbad3b9013f85bf6fb1945e500151d9dacdaea9371f432ce3449dc812f672b77896800c3c46a3893b239101404a1fab63364e62afd7f18097
EBUILD gromacs-2018.8-r1.ebuild 6946 BLAKE2B 299b68d1a3d07e2691930de85bcee504885ae160ffc44fa4c65aeffd621fb54f15db86625a4c6339214fdfdd2e0f690c147d32abacd392fdb10c4ffc6d834b0b SHA512 0a511e8367cee468c5321df6bb5fada42950df2bda4355087b4b499e869f4167e22196a7a9d4dcdc286320cc8bd465daaf8c3da9ad9d22145bdc9024b4aeed17
EBUILD gromacs-2019.6-r1.ebuild 7269 BLAKE2B c3c66eb2fed62426d80a83fece8e5c03bb5f143f786cda937f7c54fbd279a3892148d68d7147f5e8e6610b91b1521d83fd14f241819193bc6cb6be63b7e5ef80 SHA512 4c93feca7343482e6c86ad83fcabfca16c647bf85955b8d41ef9c4a684ed87f98f153e1b7bba0da47de44127ac7abf4eb955454ba03eb29ce0a9fa11eb3a76ca
EBUILD gromacs-2019.6-r2.ebuild 7326 BLAKE2B 4850899d3e4b8affe9724870215cb6a08e57ce07c7587d01e58788c509c8a8577b41e6ff8685f2f540df33d0e47bd08fad9482bf35d1c71c7f11626208897189 SHA512 c138b4a3fef43d310469cb74583aa7b12b0c565dfe07c4f9b0805bc0c1e724ccdfedbeb9fb6fdaa836e8c3eaad3f40358070054f67b6ac8655f5e715bd32824c
@@ -33,8 +36,9 @@ EBUILD gromacs-2020.6-r1.ebuild 10142 BLAKE2B d212ebd8e184b68d0f77173467252de258
EBUILD gromacs-2021.2-r1.ebuild 10364 BLAKE2B 6d9e48d7d4c75927a1f87aae70a3458d519850be2e09f5fa358f3b16a03ad3b8916ca97805257b03558a12c173d08167c4fee056de44742d85ac83859fc63c17 SHA512 68ab6dd6fdbc3fa8f628be0fd7ab05e528492a6f626ae8edcd15785ef816c47515390667d8f36c10cd1d4eeb1e73655611572d55234e9c957517f4c85df1e971
EBUILD gromacs-2021.3-r1.ebuild 10291 BLAKE2B 7a53f7c5f5365d3efb6d8a35552aa751c4e83a3ee259d315c85d0faa7117c0bc3510f9752dd76d54bd55024ad80de7ad31d2e54cccf2c651a4414e7a0d452e7a SHA512 611076dc6d41ccab6f86ed8cbc96a6ec36ad405652a2c0c4da68fa78cd3346545efd38bdedd115d4a60d657dbbafd0019e84ed9554af211005352e6d26fad5ae
EBUILD gromacs-2021.4.ebuild 10293 BLAKE2B cb2304e0355f30d2b3549aed33db6db7229458e504c4ccd3c0cf1d2d2a66751c71c33c6b3c5f46a01129b7891dfa22d7f6b2d731275dc9396f20400a7585593d SHA512 b07b8ba64de11de4ecee1c6e3ad2638ac582e93f6122ee8cd90f5430f4ea16435f7cb4778e88a5c62a7d83989c4eb13932f7ff6e61f8f4fafd691a0a30f057cc
+EBUILD gromacs-2021.5.ebuild 10286 BLAKE2B 6a8911759a385f3ee4eeee68b3c4121736699821ba1fd246e46f31b6cd7f16ba95728ea9c0ea97562a486718a090b116cbfcbcaad6b2ab4bba3b4e59b3d71542 SHA512 7e66263511cf43de48e7561c4ae88640782fa21238b92978cdc9e67c12cd4775365ee666aa32cdfc1aa365ba8eed5287295cb64535459a921006f2b27e630354
EBUILD gromacs-2021.9999.ebuild 10293 BLAKE2B eafc12c1354eaa5c641b4c41735a8abce7d385b06c4ed6b9bdf2c60b54c96396030b5a0b8bc953ee41d4426b8ba69cb776bdc0dde0dda2c9caa7d0f025247ce6 SHA512 639fa70a146044ce2be2fd18302f99589edcd0028df24c884dd536cc5a54bd24b01008346bd1f62fa6c1c854113f25370da289bd1500b1903cf4d3371db781f2
EBUILD gromacs-2022.9999.ebuild 10233 BLAKE2B f3dae6a5105eb9cd31c88fe9cae8c469020010cd34c11b2934b294ec32d37500a16cca5b711ab2dd02a574228f7dcda678230a8709ca8c4e5152f918085437dc SHA512 4176081090b9f3c1a95a40c88e4c6bf92a304833083ed7f350bdf9f8a6442cba3f559f80c48ebeeb197cb16fdf670fa593518a548ee35cb4fd87881203f7f74a
-EBUILD gromacs-2022_beta1-r2.ebuild 10233 BLAKE2B f3dae6a5105eb9cd31c88fe9cae8c469020010cd34c11b2934b294ec32d37500a16cca5b711ab2dd02a574228f7dcda678230a8709ca8c4e5152f918085437dc SHA512 4176081090b9f3c1a95a40c88e4c6bf92a304833083ed7f350bdf9f8a6442cba3f559f80c48ebeeb197cb16fdf670fa593518a548ee35cb4fd87881203f7f74a
+EBUILD gromacs-2022_rc1.ebuild 10232 BLAKE2B 34558e1bbe90beabc67d12dc98214299924b3ce71500544cd523344f1160981beba772af9a274474a98cbc583723346b6ac48ce6c78bcca3ee6b097d27ddeece SHA512 dc65c6d4e7c500e340705ca989f0ab5c42960fed2b1c4f39bcea6a79b52f2d931984f615643fd352a7634f075e220e382d49e99ccbfec31c8358ec1ef0dc94eb
EBUILD gromacs-9999.ebuild 10233 BLAKE2B f3dae6a5105eb9cd31c88fe9cae8c469020010cd34c11b2934b294ec32d37500a16cca5b711ab2dd02a574228f7dcda678230a8709ca8c4e5152f918085437dc SHA512 4176081090b9f3c1a95a40c88e4c6bf92a304833083ed7f350bdf9f8a6442cba3f559f80c48ebeeb197cb16fdf670fa593518a548ee35cb4fd87881203f7f74a
MISC metadata.xml 1224 BLAKE2B dc6de7f135e5cbd7bdb94bc630d3c7344f5f5387305ada4f3f0fd3f027f9fa4e2c5e44120c8eab8e983fcda314680ac3d140ab61873ab21b839f912a52b21dde SHA512 d036cffac5fd3c4b8d26efdee0f4b4db8d3520f771754a0859f8e99f64d558795b6cab1efba1d4f1700027707a05a724ae96a7e257434d3894ef5fa6eed7ccba
diff --git a/sci-chemistry/gromacs/gromacs-2021.5.ebuild b/sci-chemistry/gromacs/gromacs-2021.5.ebuild
new file mode 100644
index 000000000000..c40fa7838c07
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-2021.5.ebuild
@@ -0,0 +1,356 @@
+# Copyright 1999-2022 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+PYTHON_COMPAT=( python3_{8..10} )
+
+DISTUTILS_USE_SETUPTOOLS=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
+ 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
+ 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"
+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 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 )
+ 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
+ build-manual? (
+ app-doc/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 )
+ cuda? ( !opencl )
+ mkl? ( !blas !fftw !lapack )
+ ${PYTHON_REQUIRED_USE}"
+
+DOCS=( AUTHORS README )
+
+RESTRICT="!test? ( test )"
+
+if [[ ${PV} != *9999 ]]; then
+ S="${WORKDIR}/${PN}-${PV/_/-}"
+fi
+
+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"
+ 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)
+ [[ ${CHOST} = *-darwin* ]] && \
+ extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
+
+ if use fftw; then
+ fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
+ elif use mkl && has_version "=sci-libs/mkl-10*"; then
+ fft_opts=( -DGMX_FFT_LIBRARY=mkl
+ -DMKL_INCLUDE_DIR="${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=$(usex build-manual)
+ -DGMX_HWLOC=$(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" )
+ 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}/${P}" \
+ distutils-r1_src_compile
+ fi
+ # not 100% necessary for rel ebuilds as available from website
+ if use build-manual; then
+ BUILD_DIR="${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:"
+ 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-2022_beta1-r2.ebuild b/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
index 8b7107ecad96..4077cbb9e4d1 100644
--- a/sci-chemistry/gromacs/gromacs-2022_beta1-r2.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild
@@ -1,11 +1,11 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=8
CMAKE_MAKEFILE_GENERATOR="ninja"
-PYTHON_COMPAT=( python3_{8,9,10} )
+PYTHON_COMPAT=( python3_{8..10} )
DISTUTILS_USE_SETUPTOOLS=no
DISTUTILS_SINGLE_IMPL=1
diff --git a/sci-chemistry/mpqc/Manifest b/sci-chemistry/mpqc/Manifest
index 0799e636a8f0..7f1db09b4136 100644
--- a/sci-chemistry/mpqc/Manifest
+++ b/sci-chemistry/mpqc/Manifest
@@ -1,8 +1,9 @@
+AUX mpqc-2.3.1-MPI-3.0.patch 1222 BLAKE2B be0fcffdbb84eba980476646792f73735b7bb02a21851a1756af9be20e2fe4ab736c9a3d9753e71ba24030ceaa794ed04fc02eb5173d75cfd9a7547091ae28d6 SHA512 3b287495954f6f8296227c4a04d1b4e82cbbe6dd2a1ffd110e13a375f327ef2edd8cd30cacc6d341b1c4dd62f0d260b30c582aa0b5c96ca2ca1f349772b4ad30
AUX mpqc-2.3.1-as-needed.patch 6101 BLAKE2B a2bc54e6bb76ae417e058e946008cb6ff31f19c6096b88ba46416b00cb51d8ad367dc0afc15cc403db158bafc9d48ecf2b583158fd0269bd08636c8937f33a32 SHA512 b5e0398ebd3528059eff4c477a39cb8f76933cb0ab3ed3a4a054ab595d8fb171f9962e49601588eb880c4b418b0e91bfd25341a075f6e36328277a9ca9a68142
AUX mpqc-2.3.1-blas.patch 1917 BLAKE2B b48deee77567afd9d818718045203cae46e51f5a07f247bbda7ae4d0abb25db9b325e43541dd8f564add536f3654fc8ada42b572662f467239561e4eb1a2fa5a SHA512 33000fbd0d9ea2ddbfcfee997f27e71c43fb4128c5e9f5ae79cb7c5fc9ed3bd787a86b0e9efbb1842d6f962b643deadb8fa8498b870bef6268cddc5455d8fb07
AUX mpqc-2.3.1-respect-ldflags.patch 666 BLAKE2B 63e6f1234b63e3ef44b99e360adfd01eacf9c04e39cf7b84480bacee8b93b3396dc430e8d593eba38f69e712c3c0caa13dc151a5aeec318c4bc3f2ff059ff18d SHA512 84618392ab07884a09ec197a86c6ca26c298bb73d9c5a8a4f641a875d61f77a7d05494a7d0f4c8eef8cac742e5e4f1ebef99c333066a2fe8bd23e467f7918b56
AUX mpqc-2.3.1-test-failure-hack.patch 543 BLAKE2B 77800cac8c280bd6ffc60153ad703a46d693eba2faa5759b5f5ff8b24f3ed9f516c66f466a15128540eaad778fa447e9a02ea563304deeb9aba1796b9786b29d SHA512 ae626fd6b723f6089b4cf6c2866863ab622aded5636735475cc2d85450b3753bc1cd3168ae1dcb49a579c4a15103cc64256c96eb12b52fcf0599e12bbdacfbc9
AUX mpqc-2.3.1-wformat-security.patch 2284 BLAKE2B c733b98618e611e93a6ed3939b47476c1c7bdb4275c19f4bbceae5ca28ccd0ee6da2c97fc0ab952d64ea5cb951cfbbfbc13b01b960c8ad7f9cb4973347b38f37 SHA512 22b30cc10f64ff96d027d2727643a3f3bfb08315f33996dfd8b9a28e0dcb9bee2d07cf1d8eead0df22be3117206737a52e350e7dfcfa07d381086610a6b94595
DIST mpqc-2.3.1.tar.bz2 2521392 BLAKE2B 0c2cd9ac2fe32791ab5f0226972b5f1376e5f0ed368e12f6e89f8ff44cb11e4e2cf150f24b3768eb119e94289aca989a5287fef9b51dbd67e2856e944b61c299 SHA512 34f24f72c6c0024e72d47c7fd17927ca2a88020b30d22a791954fbc933f67ed6dd6741ee8a80ddd4fdb007f1a357b5f5ea7fc284cab85474bf60e9f29aaaa747
-EBUILD mpqc-2.3.1-r4.ebuild 2418 BLAKE2B 16a077d68bc41da4670cc19fcd404b7f73e3e07213c7e9f2baefacae27cda7fbf5b9bfeda90e256f5cae7648834a2dd15958fd44faa8ff7bf49b1d568691584d SHA512 41e91bcdc68613f53a712cb9235c3b0783f3d841395594c8f7bc90211cb80d30981b9d0c4290906cee52269e3486560576b5f09a836ccf5ccb96cc2bae7db512
+EBUILD mpqc-2.3.1-r4.ebuild 2411 BLAKE2B 7c4927053857b4012d2b2281a3919435d9ed0f7d61769959846dea23404fe7db0321e8002741e37350e9e0cf908ad861148708d012927d1769d3c55a0b33786f SHA512 d7b1e01779f92a0d84d23d079b7b2bca43569dd07296bbec0329fa4b350661ff66bd6e4ef14160e3a59b3667e4625f9b2893e1e4037a880a6ba62c355014afa4
MISC metadata.xml 350 BLAKE2B 80db75054e61001aead86d064ceef2aa81ac7d4ef1e7fbf93dedca3d4d97be524f102a79d8470bb061280e3c23960d1d69a2a7e8ba331838fc84798a38b2c6e4 SHA512 c384e54490c005cb8df298d07db4794d5ca72bb1766d072f91b8ac4d89f9e1fad83b8915c396591d2f67896f7a71821f9fd50fec6f8d45d2cdf46d2f69cf4b79
diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-MPI-3.0.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-MPI-3.0.patch
new file mode 100644
index 000000000000..d03d1f9b0566
--- /dev/null
+++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-MPI-3.0.patch
@@ -0,0 +1,37 @@
+https://bugs.gentoo.org/801682
+rename MPI 1.0 to 3.0+ functions:
+- MPI_Errhandler_set -> MPI_Comm_set_errhandler
+
+--- a/src/lib/util/group/memmtmpi.cc
++++ b/src/lib/util/group/memmtmpi.cc
+@@ -241,8 +241,8 @@
+ MPI_Comm_dup(comm, &comp_comm_);
+ MPI_Comm_dup(comm, &comm_comm_);
+
+- MPI_Errhandler_set(comp_comm_, MPI_ERRORS_ARE_FATAL);
+- MPI_Errhandler_set(comm_comm_, MPI_ERRORS_ARE_FATAL);
++ MPI_Comm_set_errhandler(comp_comm_, MPI_ERRORS_ARE_FATAL);
++ MPI_Comm_set_errhandler(comm_comm_, MPI_ERRORS_ARE_FATAL);
+
+ serial_ = 0;
+ req_tag_ = 15001;
+--- a/src/lib/util/group/messmpi.cc
++++ b/src/lib/util/group/messmpi.cc
+@@ -129,7 +129,7 @@
+ if (keyval->booleanvalue("errors_return")) {
+ if (me()==0)
+ ExEnv::outn() << indent << "MPIMessageGrp: errors_return is true" << endl;
+- MPI_Errhandler_set(commgrp, MPI_ERRORS_RETURN);
++ MPI_Comm_set_errhandler(commgrp, MPI_ERRORS_RETURN);
+ }
+
+ if (debug_) {
+@@ -200,7 +200,7 @@
+ MPI_Comm_dup(comm, &commgrp);
+ global_commgrp = commgrp;
+
+- MPI_Errhandler_set(commgrp, MPI_ERRORS_ARE_FATAL);
++ MPI_Comm_set_errhandler(commgrp, MPI_ERRORS_ARE_FATAL);
+
+ if (!nmpi_grps) {
+ threadgrp = ThreadGrp::get_default_threadgrp();
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild
index bdf7bcdcce0a..fc84f06b4f82 100644
--- a/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild
@@ -1,7 +1,7 @@
-# Copyright 1999-2016 Gentoo Foundation
+# Copyright 1999-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
-EAPI=6
+EAPI=8
inherit autotools toolchain-funcs
@@ -12,30 +12,31 @@ SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
-IUSE="doc mpi threads static-libs tk"
+IUSE="doc mpi threads tk"
RDEPEND="
virtual/blas
virtual/lapack
mpi? ( virtual/mpi[cxx] )
tk? ( dev-lang/tk:0 )"
-DEPEND="${RDEPEND}
+DEPEND="${RDEPEND}"
+BDEPEND="
dev-lang/perl
sys-devel/flex
- sys-apps/sed
virtual/pkgconfig
doc? (
app-doc/doxygen
- media-gfx/graphviz )"
+ media-gfx/graphviz
+ )"
PATCHES=(
- "${FILESDIR}/${P}-as-needed.patch"
- "${FILESDIR}/${P}-respect-ldflags.patch"
- "${FILESDIR}/${P}-test-failure-hack.patch"
- "${FILESDIR}/${P}-blas.patch"
- "${FILESDIR}/${P}-wformat-security.patch"
+ "${FILESDIR}"/${P}-as-needed.patch
+ "${FILESDIR}"/${P}-respect-ldflags.patch
+ "${FILESDIR}"/${P}-test-failure-hack.patch
+ "${FILESDIR}"/${P}-blas.patch
+ "${FILESDIR}"/${P}-wformat-security.patch
+ "${FILESDIR}"/${P}-MPI-3.0.patch
)
-DOCS=(CHANGES CITATION README)
src_prepare() {
# do not install tkmolrender if not requested
@@ -48,7 +49,7 @@ src_prepare() {
|| die "failed to disable tkmolrender"
fi
default
- mv configure.{in,ac} || die
+
eautoreconf
}
@@ -60,40 +61,40 @@ src_configure() {
fi
econf \
+ --enable-shared \
$(use_enable threads) \
- $(use_enable mpi parallel) \
- $(use_enable static-libs static)
+ $(use_enable mpi parallel)
sed \
- -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
- -e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
- -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
+ -e "s|^CFLAGS =.*$|CFLAGS=${CFLAGS}|" \
+ -e "s|^FFLAGS =.*$|FFLAGS=${FFLAGS:- -O2}|" \
+ -e "s|^CXXFLAGS =.*$|CXXFLAGS=${CXXFLAGS}|" \
-i lib/LocalMakefile || die
}
src_test() {
- cd src/bin/mpqc/validate || die
-
# we'll only run the small test set, since the
# medium and large ones take >10h and >24h on my
# 1.8Ghz P4M
- emake -j1 check1
+ emake -C src/bin/mpqc/validate -j1 check1
}
src_install() {
emake installroot="${D}" install install_devel install_inc
+ dodoc CHANGES CITATION README
# make extended docs
if use doc; then
cd doc || die
emake all
doman man/man1/* man/man3/*
- dodoc -r html/
+ dodoc -r html
fi
+
+ find "${ED}" -name '*.la' -delete || die
}
pkg_postinst() {
- echo
einfo "MPQC can be picky with regard to compilation flags."
einfo "If during mpqc runs you have trouble converging or "
einfo "experience oscillations during SCF interations, "
@@ -101,5 +102,4 @@ pkg_postinst() {
einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
einfo "might help if you encounter problems with correlation "
einfo "consistent basis sets."
- echo
}
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-06 20:14:39 +0000