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commit: bbb7f1da16441e92716829c4d0cd638477765735 |
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Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
| 3 |
AuthorDate: Thu Apr 28 08:06:18 2022 +0000 |
| 4 |
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
| 5 |
CommitDate: Thu Apr 28 08:36:59 2022 +0000 |
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URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=bbb7f1da |
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|
| 8 |
sci-chemistry/gromacs: add 2022.1 |
| 9 |
|
| 10 |
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org> |
| 11 |
|
| 12 |
sci-chemistry/gromacs/Manifest | 3 + |
| 13 |
sci-chemistry/gromacs/gromacs-2022.1.ebuild | 336 ++++++++++++++++++++++++++++ |
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2 files changed, 339 insertions(+) |
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|
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diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest |
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index 7ebd8ba87eda..4e4bc9214391 100644 |
| 18 |
--- a/sci-chemistry/gromacs/Manifest |
| 19 |
+++ b/sci-chemistry/gromacs/Manifest |
| 20 |
@@ -4,6 +4,7 @@ DIST gromacs-2020.4.tar.gz 29149899 BLAKE2B a07c8efd96137d58c1edf4ac9b5aafeb16d9 |
| 21 |
DIST gromacs-2020.7.tar.gz 29175554 BLAKE2B 98f1aa415946f8eb113febc81105f0c1b0919b96fc3c55a0ab83bf3950ff509b81eade92e645adb0bc2b407df239e20cf3f19828b6e08616437c8693c1fddcc8 SHA512 1d375c44cec38445e56cea252623b5b6c565680268999d4b6c14d6dc38759a27227655b2d29efaab9f9115d3677b446cb555e11cddafa0dc10c4827caaa2477b |
| 22 |
DIST gromacs-2021.3.tar.gz 37987972 BLAKE2B d71995c7d5a34978246e33dc637ac3d273e547afcf72d1a107026650f03286ecdf27e4b9a70113b3c3a01af59ad49ac5c813aa6e5d2e8eb29fd05582a7a28d34 SHA512 da420917d06de2e192dfbb4e1b9f46989ed05b5c7e641c657104ed8f2bd8b22509bffd1ecfd7c965c80544eafa6af12d6d0aba7e1e7d9d14a4a88fb3fbf394a5 |
| 23 |
DIST gromacs-2021.5.tar.gz 38023772 BLAKE2B 45e1f080b86626423e471f06b48b615db1913048f9f6998da8ce45408339b32f829d33dd2af57297a7d307fcffd556c333a58c309ee0f2adb021ca3755619b05 SHA512 56c1b312fc8e52ec6f86e445d2fa2d07107c461b35d4dc8cdf95580f05fd8e6c5fd671d0e72b2b9e74e3232bc8c41db496fe4bcaf2b9a3ae3c2cfa93489a31c5 |
| 24 |
+DIST gromacs-2022.1.tar.gz 40375423 BLAKE2B fe28ec4c080500d0248bd3d37ec742e8cf51ba3520b5a7c3f640413b232fcf96354940c743e2a54a9fde04c98ecb2fd317863d8c06b008f516fefc0e9e1197dd SHA512 80c98badb7ebad171925486d1676b64e787cf8cbfb8f1b1cf1ccab8cbf8d8340f7fdd084dfb7388afc7a3aef23b95d603265305faf82125324307d86460c6f17 |
| 25 |
DIST gromacs-2022.tar.gz 40353044 BLAKE2B e9ba72092467c143be7de0739e71181f384a6bb463338c58c60a5d56f30b960651bda60c1df4fa424e237f1ae90d5d7bab19670ec22cd21bba3cb638f8e5b1ba SHA512 f256b032b226c14407ba21c7b825b6bf3f7b3595318b8638594d81ed6346b0b8563098f6ff7005c2ba125447c5d2dff750829b24781c8f1ea266e6465f627db1 |
| 26 |
DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5 |
| 27 |
DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb |
| 28 |
@@ -11,6 +12,7 @@ DIST manual-2020.4.pdf 11851608 BLAKE2B 7b7bdf08e8946fcc448543b08391b94a67fee60a |
| 29 |
DIST manual-2020.7.pdf 11850780 BLAKE2B 38594e87993badfbbcf47d6010a7f67d3c3426dab85e1462916b4d62be27b5764953f912cf2b71ee24877e0bfa27b3f74431da2da81b4977d58cb66b2cc795a3 SHA512 4f184f2c90e0bac01a48069cc546cd5b04fa5f543f90dd2d68c6d17be278152fd09456b6a6c5c8236f8fb85a174d6ec7a1c7b44d437b4e6fea5d0ada73cec0f6 |
| 30 |
DIST manual-2021.3.pdf 12255076 BLAKE2B 6ca516b6832507c9d4100679d1f9bc9e3ab17d226849b050764b0d0626247dc57ce49985f9a7fc0061f3df278923a83faa367ca8ab91c37e5624dc584a51a822 SHA512 5d53798f30ea00fcb4e1b35f7eaa4bebfc05dafa4f2d0c197dcf2b57a624ad3a98b74fd90722e40d0ac13a6fff4ca231f9d6340f52ba94659c827c53c2f1cb16 |
| 31 |
DIST manual-2021.5.pdf 12253641 BLAKE2B 8850715a2bb21345e1c9735aca1a5dd2ad916e5a18881e7c9f3dda6f055ca12d9d379b74218138999ce50769efd8b9dd6447afbf70bbbefa2564dfb9fb276b91 SHA512 7635108c935e4953d722df6a16ee43edf97eef7e49f047218728f68f61f8f185192ff1d8b13a573b643b040955af211355a7b560c8a894c858d7f71249d41296 |
| 32 |
+DIST manual-2022.1.pdf 13069337 BLAKE2B fed4d5b5ddc2b91dd2de2873c3efc01f6ce65b033840a79fda471b4481920fa6c5f5d9f23660d97ba4c84e0c7b75dc4c8723ed51413ad55c980818c394e9fde1 SHA512 73455190aec62aaffe760dddac4de26ea148d825f4c2d0e04d38c88b87fe15b7138b5a872bf9757452ac39e68942943c73e19025730ece8052d4a6a1873ca40e |
| 33 |
DIST manual-2022.pdf 13060966 BLAKE2B e1684d22e16d2bad878cd0adbac0df74a268f89034756a34374908afc7f2562a05dbdf91b3dcbdb98a45b3d21140b02a2df26e0f997c1f501347e102069f22c2 SHA512 0d9bd1fbe2db122f434df1565ba7c9ea5ad168f73855724a6cb488244eda13d8d47b2d534a6873dc7204012156fbf669bdaf7ca7d03a914745f60950392e6d28 |
| 34 |
DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275 SHA512 3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb |
| 35 |
DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036 |
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@@ -18,4 +20,5 @@ DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B 1dcde67525d40ababa74d9e8ba2d |
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DIST regressiontests-2020.7.tar.gz 48541487 BLAKE2B 255608b52158c6c01e7c7c4dcf075128ecf22b2f26d32e8c203de8a4bc69c60ec95f49cf8ccd64abc3073c5e8dca9d6b01daed9dfb8f67bce2dd068ed01acd05 SHA512 2458582f94f3c9f4e1454824ce3940b4f5b6cb2151d06846c42e7a9448296fd2a6df4f53be9624e0d3317d2b59f89bb5348eb8b2970d7b46ac22ca989ef3458a |
| 38 |
DIST regressiontests-2021.3.tar.gz 48515038 BLAKE2B ee79d8adddc9c68f7d59d9e568b12bf4d1fe0e44c2810fee846ad6f689bbcacf60f5c266433946329e64e3127bc2d37a3f81f69c070c636b411b38067650c2cf SHA512 e14baa22ef2902a23125bbd9143ae7a9a4810498b321794ff1989f8d044d47db5db41d5225798fda08016c05e5f7f315178b5a6e35cdf01e3b6604670a8ce7a2 |
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DIST regressiontests-2021.5.tar.gz 48537298 BLAKE2B 860ac34aa8706ecdafab4472162775ce12726d93839079ebf9b7df8c2c6a1b47baa8a635c24cf4cb4551a32237c3de7da3197ec136b5bbf48663edc3943720ad SHA512 3605d04b2602339fb7d33e2776da2ada337ca58a3802472d47f490d4e8dd04249a950bf34608a498eedebf69f344c0311bac8f7fcb58ce0ebbb6d608ee39aa2e |
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+DIST regressiontests-2022.1.tar.gz 48613957 BLAKE2B 57113b1030baed0d4a635c4c4c7123e77640223dddc4e3d7b40d9a2b3805be85fcc3ca0dfc5f3d92f2dce9b962b67ca8732db2c782953c9a5ed1381bf6f02357 SHA512 44633e7497601a4cf11dd6af9d043ca132efe43246b6d924c57f879d2e6f7a6379390d9897e03d7a8f645e7bdbb76a81586b56c5e61846d9f40c137a4de216c2 |
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DIST regressiontests-2022.tar.gz 48616817 BLAKE2B 5d303f365a8b3c4554232ca3e583f0eacc1973dd62faaed769d297efb5d7dde3ca04b8071786ecee992a83d7980aa244965212856f48c8832ca55805af61b1c1 SHA512 4566b76b5eb3bbdcdfed8330d4fcd7ada02eb6802434aa9f2ed4f775da780e4bde7daa35d79a72b3f25c540cb1c2b347aa2e6d504a77c095830da024a933fab5 |
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|
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diff --git a/sci-chemistry/gromacs/gromacs-2022.1.ebuild b/sci-chemistry/gromacs/gromacs-2022.1.ebuild |
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new file mode 100644 |
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index 000000000000..338c03cc2a11 |
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--- /dev/null |
| 47 |
+++ b/sci-chemistry/gromacs/gromacs-2022.1.ebuild |
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@@ -0,0 +1,336 @@ |
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+# Copyright 1999-2022 Gentoo Authors |
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+# Distributed under the terms of the GNU General Public License v2 |
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+ |
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+EAPI=8 |
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+ |
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+CMAKE_MAKEFILE_GENERATOR="ninja" |
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+ |
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+PYTHON_COMPAT=( python3_{8..10} ) |
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+ |
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+DISTUTILS_USE_SETUPTOOLS=no |
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+DISTUTILS_SINGLE_IMPL=1 |
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+ |
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+inherit bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils |
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+ |
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+if [[ ${PV} = *9999* ]]; then |
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+ EGIT_REPO_URI=" |
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+ https://gitlab.com/gromacs/gromacs.git |
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+ https://github.com/gromacs/gromacs.git |
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+ git://git.gromacs.org/gromacs.git" |
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+ [[ ${PV} = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" |
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+ inherit git-r3 |
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+else |
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+ SRC_URI=" |
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+ http://ftp.gromacs.org/gromacs/${P}.tar.gz |
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+ doc? ( https://ftp.gromacs.org/manual/manual-${PV}.pdf ) |
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+ test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )" |
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+ KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos" |
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+fi |
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+ |
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+ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon" |
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+ |
| 80 |
+DESCRIPTION="The ultimate molecular dynamics simulation package" |
| 81 |
+HOMEPAGE="http://www.gromacs.org/" |
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+ |
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+# see COPYING for details |
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+# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING |
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+# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib |
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+LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" |
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+SLOT="0/${PV}" |
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+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}" |
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+ |
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+CDEPEND=" |
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+ blas? ( virtual/blas ) |
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+ cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) |
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+ opencl? ( virtual/opencl ) |
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+ fftw? ( sci-libs/fftw:3.0= ) |
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+ hwloc? ( sys-apps/hwloc:= ) |
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+ lapack? ( virtual/lapack ) |
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+ mkl? ( sci-libs/mkl ) |
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+ mpi? ( virtual/mpi[cxx] ) |
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+ sci-libs/lmfit:= |
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+ >=dev-cpp/muParser-2.3:= |
| 101 |
+ ${PYTHON_DEPS} |
| 102 |
+ " |
| 103 |
+BDEPEND="${CDEPEND} |
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+ virtual/pkgconfig |
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+ clang? ( >=sys-devel/clang-6:* ) |
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+ build-manual? ( |
| 107 |
+ app-doc/doxygen |
| 108 |
+ $(python_gen_cond_dep ' |
| 109 |
+ dev-python/sphinx[${PYTHON_USEDEP}] |
| 110 |
+ ') |
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+ media-gfx/mscgen |
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+ media-gfx/graphviz |
| 113 |
+ dev-texlive/texlive-latex |
| 114 |
+ dev-texlive/texlive-latexextra |
| 115 |
+ media-gfx/imagemagick |
| 116 |
+ )" |
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+RDEPEND="${CDEPEND} |
| 118 |
+ <sci-chemistry/dssp-4" |
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+ |
| 120 |
+REQUIRED_USE=" |
| 121 |
+ || ( single-precision double-precision ) |
| 122 |
+ doc? ( !build-manual ) |
| 123 |
+ cuda? ( single-precision ) |
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+ cuda? ( !opencl ) |
| 125 |
+ clang-cuda? ( clang cuda ) |
| 126 |
+ mkl? ( !blas !fftw !lapack ) |
| 127 |
+ ${PYTHON_REQUIRED_USE}" |
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+ |
| 129 |
+DOCS=( AUTHORS README ) |
| 130 |
+ |
| 131 |
+RESTRICT="!test? ( test )" |
| 132 |
+ |
| 133 |
+if [[ ${PV} != *9999 ]]; then |
| 134 |
+ S="${WORKDIR}/${PN}-${PV/_/-}" |
| 135 |
+fi |
| 136 |
+ |
| 137 |
+pkg_pretend() { |
| 138 |
+ [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" |
| 139 |
+ use openmp && ! tc-has-openmp && \ |
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+ die "Please switch to an openmp compatible compiler" |
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+} |
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+ |
| 143 |
+pkg_setup() { |
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+ python-single-r1_pkg_setup |
| 145 |
+} |
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+ |
| 147 |
+src_unpack() { |
| 148 |
+ if [[ ${PV} != *9999 ]]; then |
| 149 |
+ default |
| 150 |
+ else |
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+ git-r3_src_unpack |
| 152 |
+ if use test; then |
| 153 |
+ EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ |
| 154 |
+ EGIT_BRANCH="${EGIT_BRANCH}" \ |
| 155 |
+ EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\ |
| 156 |
+ git-r3_src_unpack |
| 157 |
+ fi |
| 158 |
+ fi |
| 159 |
+} |
| 160 |
+ |
| 161 |
+src_prepare() { |
| 162 |
+ #notes/todos |
| 163 |
+ # -on apple: there is framework support |
| 164 |
+ |
| 165 |
+ xdg_environment_reset #591952 |
| 166 |
+ |
| 167 |
+ # we can use clang as default |
| 168 |
+ if use clang && ! tc-is-clang ; then |
| 169 |
+ export CC=${CHOST}-clang |
| 170 |
+ export CXX=${CHOST}-clang++ |
| 171 |
+ else |
| 172 |
+ tc-export CXX CC |
| 173 |
+ fi |
| 174 |
+ # clang-cuda need to filter mfpmath |
| 175 |
+ if use clang-cuda ; then |
| 176 |
+ filter-mfpmath sse |
| 177 |
+ filter-mfpmath i386 |
| 178 |
+ fi |
| 179 |
+ |
| 180 |
+ cmake_src_prepare |
| 181 |
+ |
| 182 |
+ use cuda && cuda_src_prepare |
| 183 |
+ |
| 184 |
+ GMX_DIRS="" |
| 185 |
+ use single-precision && GMX_DIRS+=" float" |
| 186 |
+ use double-precision && GMX_DIRS+=" double" |
| 187 |
+ |
| 188 |
+ if use test; then |
| 189 |
+ for x in ${GMX_DIRS}; do |
| 190 |
+ mkdir -p "${WORKDIR}/${P}_${x}" || die |
| 191 |
+ cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die |
| 192 |
+ done |
| 193 |
+ fi |
| 194 |
+ |
| 195 |
+ DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" |
| 196 |
+ if use build-manual; then |
| 197 |
+ # try to create policy for imagemagik |
| 198 |
+ mkdir -p ${HOME}/.config/ImageMagick |
| 199 |
+ cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF |
| 200 |
+ <?xml version="1.0" encoding="UTF-8"?> |
| 201 |
+ <!DOCTYPE policymap [ |
| 202 |
+ <!ELEMENT policymap (policy)+> |
| 203 |
+ !ATTLIST policymap xmlns CDATA #FIXED ''> |
| 204 |
+ <!ELEMENT policy EMPTY> |
| 205 |
+ <!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED |
| 206 |
+ name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED |
| 207 |
+ stealth NMTOKEN #IMPLIED value CDATA #IMPLIED> |
| 208 |
+ ]> |
| 209 |
+ <policymap> |
| 210 |
+ <policy domain="coder" rights="read | write" pattern="PS" /> |
| 211 |
+ <policy domain="coder" rights="read | write" pattern="PS2" /> |
| 212 |
+ <policy domain="coder" rights="read | write" pattern="PS3" /> |
| 213 |
+ <policy domain="coder" rights="read | write" pattern="EPS" /> |
| 214 |
+ <policy domain="coder" rights="read | write" pattern="PDF" /> |
| 215 |
+ <policy domain="coder" rights="read | write" pattern="XPS" /> |
| 216 |
+ </policymap> |
| 217 |
+ EOF |
| 218 |
+ fi |
| 219 |
+} |
| 220 |
+ |
| 221 |
+src_configure() { |
| 222 |
+ local mycmakeargs_pre=( ) extra fft_opts=( ) |
| 223 |
+ local acce="AUTO" |
| 224 |
+ |
| 225 |
+ if use custom-cflags; then |
| 226 |
+ #go from slowest to fastest acceleration |
| 227 |
+ acce="None" |
| 228 |
+ if (use amd64 || use x86); then |
| 229 |
+ use cpu_flags_x86_sse2 && acce="SSE2" |
| 230 |
+ use cpu_flags_x86_sse4_1 && acce="SSE4.1" |
| 231 |
+ use cpu_flags_x86_fma4 && acce="AVX_128_FMA" |
| 232 |
+ use cpu_flags_x86_avx && acce="AVX_256" |
| 233 |
+ use cpu_flags_x86_avx2 && acce="AVX2_256" |
| 234 |
+ use cpu_flags_x86_avx512f && acce="AVX_512" |
| 235 |
+ elif (use arm); then |
| 236 |
+ use cpu_flags_arm_neon && acce="ARM_NEON" |
| 237 |
+ elif (use arm64); then |
| 238 |
+ use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD" |
| 239 |
+ fi |
| 240 |
+ else |
| 241 |
+ strip-flags |
| 242 |
+ fi |
| 243 |
+ |
| 244 |
+ #to create man pages, build tree binaries are executed (bug #398437) |
| 245 |
+ [[ ${CHOST} = *-darwin* ]] && \ |
| 246 |
+ extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" |
| 247 |
+ |
| 248 |
+ if use fftw; then |
| 249 |
+ fft_opts=( -DGMX_FFT_LIBRARY=fftw3 ) |
| 250 |
+ elif use mkl && has_version "=sci-libs/mkl-10*"; then |
| 251 |
+ fft_opts=( -DGMX_FFT_LIBRARY=mkl |
| 252 |
+ -DMKL_INCLUDE_DIR="${MKLROOT}/include" |
| 253 |
+ -DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)" |
| 254 |
+ ) |
| 255 |
+ elif use mkl; then |
| 256 |
+ local bits=$(get_libdir) |
| 257 |
+ fft_opts=( -DGMX_FFT_LIBRARY=mkl |
| 258 |
+ -DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)" |
| 259 |
+ -DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)" |
| 260 |
+ ) |
| 261 |
+ else |
| 262 |
+ fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) |
| 263 |
+ fi |
| 264 |
+ |
| 265 |
+ mycmakeargs_pre+=( |
| 266 |
+ "${fft_opts[@]}" |
| 267 |
+ "${lmfit_opts[@]}" |
| 268 |
+ -DGMX_USE_LMFIT=EXTERNAL |
| 269 |
+ -DGMX_USE_MUPARSER=EXTERNAL |
| 270 |
+ -DGMX_EXTERNAL_BLAS=$(usex blas) |
| 271 |
+ -DGMX_EXTERNAL_LAPACK=$(usex lapack) |
| 272 |
+ -DGMX_OPENMP=$(usex openmp) |
| 273 |
+ -DGMX_COOL_QUOTES=$(usex offensive) |
| 274 |
+ -DGMX_USE_TNG=$(usex tng) |
| 275 |
+ -DGMX_BUILD_MANUAL=$(usex build-manual) |
| 276 |
+ -DGMX_HWLOC=$(usex hwloc) |
| 277 |
+ -DGMX_DEFAULT_SUFFIX=off |
| 278 |
+ -DGMX_SIMD="$acce" |
| 279 |
+ -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" |
| 280 |
+ -DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp" |
| 281 |
+ -DBUILD_TESTING=$(usex test) |
| 282 |
+ -DGMX_BUILD_UNITTESTS=$(usex test) |
| 283 |
+ -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}" |
| 284 |
+ ${extra} |
| 285 |
+ ) |
| 286 |
+ |
| 287 |
+ for x in ${GMX_DIRS}; do |
| 288 |
+ einfo "Configuring for ${x} precision" |
| 289 |
+ local suffix="" |
| 290 |
+ #if we build single and double - double is suffixed |
| 291 |
+ use double-precision && use single-precision && \ |
| 292 |
+ [[ ${x} = "double" ]] && suffix="_d" |
| 293 |
+ local p |
| 294 |
+ [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" |
| 295 |
+ local gpu=( "-DGMX_GPU=OFF" ) |
| 296 |
+ [[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" ) |
| 297 |
+ [[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" ) |
| 298 |
+ use opencl && gpu=( "-DGMX_GPU=OPENCL" ) |
| 299 |
+ mycmakeargs=( |
| 300 |
+ ${mycmakeargs_pre[@]} ${p} |
| 301 |
+ -DGMX_MPI=$(usex mpi) |
| 302 |
+ -DGMX_THREAD_MPI=$(usex threads) |
| 303 |
+ -DGMXAPI=$(usex gmxapi) |
| 304 |
+ -DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) |
| 305 |
+ "${gpu[@]}" |
| 306 |
+ "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" |
| 307 |
+ -DGMX_BINARY_SUFFIX="${suffix}" |
| 308 |
+ -DGMX_LIBS_SUFFIX="${suffix}" |
| 309 |
+ -DGMX_PYTHON_PACKAGE=$(usex python) |
| 310 |
+ ) |
| 311 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure |
| 312 |
+ [[ ${CHOST} != *-darwin* ]] || \ |
| 313 |
+ sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die |
| 314 |
+ done |
| 315 |
+} |
| 316 |
+ |
| 317 |
+src_compile() { |
| 318 |
+ for x in ${GMX_DIRS}; do |
| 319 |
+ einfo "Compiling for ${x} precision" |
| 320 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 321 |
+ cmake_src_compile |
| 322 |
+ if use python; then |
| 323 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 324 |
+ cmake_src_compile python_packaging/all |
| 325 |
+ BUILD_DIR="${WORKDIR}/${P}" \ |
| 326 |
+ distutils-r1_src_compile |
| 327 |
+ fi |
| 328 |
+ # not 100% necessary for rel ebuilds as available from website |
| 329 |
+ if use build-manual; then |
| 330 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 331 |
+ cmake_src_compile manual |
| 332 |
+ fi |
| 333 |
+ done |
| 334 |
+} |
| 335 |
+ |
| 336 |
+src_test() { |
| 337 |
+ for x in ${GMX_DIRS}; do |
| 338 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 339 |
+ cmake_src_compile check |
| 340 |
+ done |
| 341 |
+} |
| 342 |
+ |
| 343 |
+src_install() { |
| 344 |
+ for x in ${GMX_DIRS}; do |
| 345 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}" \ |
| 346 |
+ cmake_src_install |
| 347 |
+ if use python; then |
| 348 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}" \ |
| 349 |
+ cmake_src_install python_packaging/install |
| 350 |
+ fi |
| 351 |
+ if use build-manual; then |
| 352 |
+ newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" |
| 353 |
+ fi |
| 354 |
+ |
| 355 |
+ if use doc; then |
| 356 |
+ if [[ ${PV} != *9999* ]]; then |
| 357 |
+ newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf" |
| 358 |
+ fi |
| 359 |
+ fi |
| 360 |
+ done |
| 361 |
+ |
| 362 |
+ if use tng; then |
| 363 |
+ insinto /usr/include/tng |
| 364 |
+ doins src/external/tng_io/include/tng/*h |
| 365 |
+ fi |
| 366 |
+ # drop unneeded stuff |
| 367 |
+ rm "${ED}"/usr/bin/GMXRC* || die |
| 368 |
+ for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do |
| 369 |
+ local n=${x##*/gmx-completion-} |
| 370 |
+ n="${n%.bash}" |
| 371 |
+ cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die |
| 372 |
+ newbashcomp "${T}"/"${n}" "${n}" |
| 373 |
+ done |
| 374 |
+ rm "${ED}"/usr/bin/gmx-completion*.bash || die |
| 375 |
+ readme.gentoo_create_doc |
| 376 |
+} |
| 377 |
+ |
| 378 |
+pkg_postinst() { |
| 379 |
+ einfo |
| 380 |
+ einfo "Please read and cite gromacs related papers from list:" |
| 381 |
+ einfo "https://www.gromacs.org/Gromacs_papers" |
| 382 |
+ einfo |
| 383 |
+ readme.gentoo_print_elog |
| 384 |
+} |
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