| 1 |
commit: fd9375c7dbe1fba727556d33a9cf4d30163bc028 |
| 2 |
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
| 3 |
AuthorDate: Tue Oct 27 11:09:08 2020 +0000 |
| 4 |
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
| 5 |
CommitDate: Tue Oct 27 11:09:23 2020 +0000 |
| 6 |
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=fd9375c7 |
| 7 |
|
| 8 |
sci-chemistry/gromacs: Version bump |
| 9 |
|
| 10 |
Package-Manager: Portage-3.0.8, Repoman-3.0.2 |
| 11 |
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org> |
| 12 |
|
| 13 |
sci-chemistry/gromacs/Manifest | 2 + |
| 14 |
...romacs-9999.ebuild => gromacs-2021.9999.ebuild} | 49 +++++++++++++--------- |
| 15 |
...omacs-9999.ebuild => gromacs-2021_beta1.ebuild} | 49 +++++++++++++--------- |
| 16 |
sci-chemistry/gromacs/gromacs-9999.ebuild | 49 +++++++++++++--------- |
| 17 |
4 files changed, 89 insertions(+), 60 deletions(-) |
| 18 |
|
| 19 |
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest |
| 20 |
index 9ff5ce63cab..b5a7ae11084 100644 |
| 21 |
--- a/sci-chemistry/gromacs/Manifest |
| 22 |
+++ b/sci-chemistry/gromacs/Manifest |
| 23 |
@@ -5,6 +5,7 @@ DIST gromacs-2020.1.tar.gz 29153989 BLAKE2B b1c0313da945c57c74040c2bcd50495b238b |
| 24 |
DIST gromacs-2020.2.tar.gz 29144614 BLAKE2B cd20b031dcec32d9a797d66f2679779077910c184702f12f12093d92e8417d42e07bfb17a8fe63e9d29a889d5f57461b5f86e11adfc26635f8d2b5a5df19473a SHA512 348c80fad93b34e6703906fec97c6c2294c0803c326d6145776b732e1c33cd58e0967ddb2ec4799e3583542c09e7a6a015e4d084d60cf97b81b3a92253cca76c |
| 25 |
DIST gromacs-2020.3.tar.gz 29143950 BLAKE2B ea88fcacc3958f1123c1fe4852f7160a04e4daff15dd2eb87c23197bff2e6379f396df0747b078dc86e7bb909ecbb4b6d98530a34234c989a636dbdb2327562d SHA512 8dbd13f8c6dd9ac337e0bea683aeff38010ee9b4ef438de230beb76e5a54884a5c1eda72f20294b7920758978e247900ac3db32b95c7452350fc1f5ef0a4bcc8 |
| 26 |
DIST gromacs-2020.4.tar.gz 29149899 BLAKE2B a07c8efd96137d58c1edf4ac9b5aafeb16d9e65234b9459b71471827032654acacb58ed6ae87ec6e0e593a0acd799683cc4461b06cc883b089d740708619345e SHA512 0c56f058741af70660baf0177724ec940dd984c05ea141ede91ee51ce3744f76d00e31bdb5db907e46fa1639de5dca637b3ace26e89f908c2e74c69f0c21ed3a |
| 27 |
+DIST gromacs-2021-beta1.tar.gz 29665063 BLAKE2B 2c03adc1b14ec7096f0b3899e8b11b4846b6a7cf5ad1e279d3deee721fc9e78b620854d2279dccbb6b5195e891f53cca3dce273f928f00b0223d6509d5355f27 SHA512 adc5062a2d1d204d2bc366d806ca78a181df3c7c8a2f4e4814d6a64dbd890f40d3e70f522e69fa3b4a71bfae8a8843bad49c6b811363e5426c6405ec1e5d7385 |
| 28 |
DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5 |
| 29 |
DIST manual-2019.5.pdf 12702361 BLAKE2B cb80429a59019b190115bf2af689c0df23b0fec6e41a9ebc9eba20977d1b06eed79044c906c41228883767f673140e15d3a5ef947a0c1ec4fe84012089f4fa91 SHA512 baf27961b87e6120c49abc9dc58e25d12a15588b4ac787e1a086748d488692d4a1262229ac66e550d3cca3a6042545fb6ec472a2c98d6a8698b7a18b4397f605 |
| 30 |
DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb |
| 31 |
@@ -15,3 +16,4 @@ DIST regressiontests-2020.1.tar.gz 48541809 BLAKE2B 0fec2f0fb7fad0ad48bb790d7df6 |
| 32 |
DIST regressiontests-2020.2.tar.gz 48539492 BLAKE2B 08222ec18e70f551194fc0a060facda394c0d9999e162dace06029aa5f36e7237aeb2468a80d1198257a45fb076f8f633a7279a85976484900bf4154176aa070 SHA512 3066d92a59dafade78807612681d82a7b8a0bd9b74fa7e8784063a908418c55b4427482dc7feb261ff6981fabb2d64a800d3e90ed647ab45e201f4847347bac7 |
| 33 |
DIST regressiontests-2020.3.tar.gz 48541439 BLAKE2B c8b3840b76b7974e5efd518d02da2be3c8e685a420462962cf4ffb7b234bd5ffec0fb83adc962e4ce4716098667e1431f7bc46911bf5400f369881c697c1d0cb SHA512 84848210b2c4c0387c3f347237d58a114bd28c2d248f359e40a4a5b3557fca7763c431d1e03f167dcf22296a48dd47413a644238d72edc1414e3f830dd732416 |
| 34 |
DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B 1dcde67525d40ababa74d9e8ba2dd3fdef1de7d1018491e102edd71d3a622925f213b5a0812e5448882b4cb5fb578317e8e5029bdc4bd53008aa8441a3d9dea1 SHA512 7c71f36a1cef22562f14dcd233e90ad2fe370ae1a7d3b5268727259b374e12d4754253735ac8745d3738bdbc1cc2067780fda5e393be2ff264f632fe4e0c1978 |
| 35 |
+DIST regressiontests-2021-beta1.tar.gz 48526911 BLAKE2B 6bd20fd368f09af415881420828df1b0c1eb36848afb1e9bb47cd35dbb62847f4c529357df9a120fac314d6eca56eec10f460354bd7b8449b7f99e869c64142e SHA512 df7f95eb1a4946ec879432de1d8382f25e3dda71c80b569da59414b106ed85d7ecebc2c6e1f394ec6446dac75fe4efc8acc0aadc2bd402272c0f81edef8503ca |
| 36 |
|
| 37 |
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild |
| 38 |
similarity index 87% |
| 39 |
copy from sci-chemistry/gromacs/gromacs-9999.ebuild |
| 40 |
copy to sci-chemistry/gromacs/gromacs-2021.9999.ebuild |
| 41 |
index 808f5df33db..f3636cfc50f 100644 |
| 42 |
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild |
| 43 |
+++ b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild |
| 44 |
@@ -9,7 +9,7 @@ PYTHON_COMPAT=( python3_{6,7,8,9} ) |
| 45 |
|
| 46 |
DISTUTILS_SINGLE_IMPL=1 |
| 47 |
|
| 48 |
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils |
| 49 |
+inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils |
| 50 |
|
| 51 |
if [[ $PV = *9999* ]]; then |
| 52 |
EGIT_REPO_URI="git://git.gromacs.org/gromacs.git |
| 53 |
@@ -19,12 +19,13 @@ if [[ $PV = *9999* ]]; then |
| 54 |
[[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" |
| 55 |
inherit git-r3 |
| 56 |
else |
| 57 |
- SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz |
| 58 |
- test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" |
| 59 |
+ SRC_URI=" |
| 60 |
+ http://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz |
| 61 |
+ test? ( http://ftp.gromacs.org/pub/regressiontests/regressiontests-${PV/_/-}.tar.gz )" |
| 62 |
KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" |
| 63 |
fi |
| 64 |
|
| 65 |
-ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" |
| 66 |
+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" |
| 67 |
|
| 68 |
DESCRIPTION="The ultimate molecular dynamics simulation package" |
| 69 |
HOMEPAGE="http://www.gromacs.org/" |
| 70 |
@@ -34,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/" |
| 71 |
# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib |
| 72 |
LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" |
| 73 |
SLOT="0/${PV}" |
| 74 |
-IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" |
| 75 |
+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}" |
| 76 |
|
| 77 |
CDEPEND=" |
| 78 |
X? ( |
| 79 |
@@ -159,13 +160,24 @@ src_prepare() { |
| 80 |
src_configure() { |
| 81 |
local mycmakeargs_pre=( ) extra fft_opts=( ) |
| 82 |
|
| 83 |
- #go from slowest to fastest acceleration |
| 84 |
- local acce="None" |
| 85 |
- use cpu_flags_x86_sse2 && acce="SSE2" |
| 86 |
- use cpu_flags_x86_sse4_1 && acce="SSE4.1" |
| 87 |
- use cpu_flags_x86_fma4 && acce="AVX_128_FMA" |
| 88 |
- use cpu_flags_x86_avx && acce="AVX_256" |
| 89 |
- use cpu_flags_x86_avx2 && acce="AVX2_256" |
| 90 |
+ if use custom-cflags; then |
| 91 |
+ #go from slowest to fastest acceleration |
| 92 |
+ local acce="None" |
| 93 |
+ if (use amd64 || use x86); then |
| 94 |
+ use cpu_flags_x86_sse2 && acce="SSE2" |
| 95 |
+ use cpu_flags_x86_sse4_1 && acce="SSE4.1" |
| 96 |
+ use cpu_flags_x86_fma4 && acce="AVX_128_FMA" |
| 97 |
+ use cpu_flags_x86_avx && acce="AVX_256" |
| 98 |
+ use cpu_flags_x86_avx2 && acce="AVX2_256" |
| 99 |
+ use cpu_flags_x86_avx512f && acce="AVX_512" |
| 100 |
+ elif (use arm); then |
| 101 |
+ use cpu_flags_arm_neon && acce="ARM_NEON" |
| 102 |
+ elif (use arm64); then |
| 103 |
+ use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD" |
| 104 |
+ fi |
| 105 |
+ else |
| 106 |
+ strip-flags |
| 107 |
+ fi |
| 108 |
|
| 109 |
#to create man pages, build tree binaries are executed (bug #398437) |
| 110 |
[[ ${CHOST} = *-darwin* ]] && \ |
| 111 |
@@ -222,24 +234,21 @@ src_configure() { |
| 112 |
[[ ${x} = "double" ]] && suffix="_d" |
| 113 |
local p |
| 114 |
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" |
| 115 |
- local cuda=( "-DGMX_GPU=OFF" ) |
| 116 |
- [[ ${x} = "float" ]] && use cuda && \ |
| 117 |
- cuda=( "-DGMX_GPU=ON" ) |
| 118 |
- local opencl=( "-DGMX_USE_OPENCL=OFF" ) |
| 119 |
- use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" ) |
| 120 |
+ local gpu=( "-DGMX_GPU=OFF" ) |
| 121 |
+ [[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" ) |
| 122 |
+ use opencl && gpu=( "-DGMX_GPU=OPENCL" ) |
| 123 |
mycmakeargs=( |
| 124 |
${mycmakeargs_pre[@]} ${p} |
| 125 |
-DGMX_MPI=OFF |
| 126 |
-DGMX_THREAD_MPI=$(usex threads) |
| 127 |
-DGMXAPI=$(usex gmxapi) |
| 128 |
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) |
| 129 |
- "${opencl[@]}" |
| 130 |
- "${cuda[@]}" |
| 131 |
+ "${gpu[@]}" |
| 132 |
"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" |
| 133 |
-DGMX_BINARY_SUFFIX="${suffix}" |
| 134 |
-DGMX_LIBS_SUFFIX="${suffix}" |
| 135 |
-DGMX_PYTHON_PACKAGE=$(usex python) |
| 136 |
- ) |
| 137 |
+ ) |
| 138 |
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure |
| 139 |
[[ ${CHOST} != *-darwin* ]] || \ |
| 140 |
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die |
| 141 |
|
| 142 |
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-2021_beta1.ebuild |
| 143 |
similarity index 87% |
| 144 |
copy from sci-chemistry/gromacs/gromacs-9999.ebuild |
| 145 |
copy to sci-chemistry/gromacs/gromacs-2021_beta1.ebuild |
| 146 |
index 808f5df33db..f3636cfc50f 100644 |
| 147 |
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild |
| 148 |
+++ b/sci-chemistry/gromacs/gromacs-2021_beta1.ebuild |
| 149 |
@@ -9,7 +9,7 @@ PYTHON_COMPAT=( python3_{6,7,8,9} ) |
| 150 |
|
| 151 |
DISTUTILS_SINGLE_IMPL=1 |
| 152 |
|
| 153 |
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils |
| 154 |
+inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils |
| 155 |
|
| 156 |
if [[ $PV = *9999* ]]; then |
| 157 |
EGIT_REPO_URI="git://git.gromacs.org/gromacs.git |
| 158 |
@@ -19,12 +19,13 @@ if [[ $PV = *9999* ]]; then |
| 159 |
[[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" |
| 160 |
inherit git-r3 |
| 161 |
else |
| 162 |
- SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz |
| 163 |
- test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" |
| 164 |
+ SRC_URI=" |
| 165 |
+ http://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz |
| 166 |
+ test? ( http://ftp.gromacs.org/pub/regressiontests/regressiontests-${PV/_/-}.tar.gz )" |
| 167 |
KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" |
| 168 |
fi |
| 169 |
|
| 170 |
-ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" |
| 171 |
+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" |
| 172 |
|
| 173 |
DESCRIPTION="The ultimate molecular dynamics simulation package" |
| 174 |
HOMEPAGE="http://www.gromacs.org/" |
| 175 |
@@ -34,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/" |
| 176 |
# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib |
| 177 |
LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" |
| 178 |
SLOT="0/${PV}" |
| 179 |
-IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" |
| 180 |
+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}" |
| 181 |
|
| 182 |
CDEPEND=" |
| 183 |
X? ( |
| 184 |
@@ -159,13 +160,24 @@ src_prepare() { |
| 185 |
src_configure() { |
| 186 |
local mycmakeargs_pre=( ) extra fft_opts=( ) |
| 187 |
|
| 188 |
- #go from slowest to fastest acceleration |
| 189 |
- local acce="None" |
| 190 |
- use cpu_flags_x86_sse2 && acce="SSE2" |
| 191 |
- use cpu_flags_x86_sse4_1 && acce="SSE4.1" |
| 192 |
- use cpu_flags_x86_fma4 && acce="AVX_128_FMA" |
| 193 |
- use cpu_flags_x86_avx && acce="AVX_256" |
| 194 |
- use cpu_flags_x86_avx2 && acce="AVX2_256" |
| 195 |
+ if use custom-cflags; then |
| 196 |
+ #go from slowest to fastest acceleration |
| 197 |
+ local acce="None" |
| 198 |
+ if (use amd64 || use x86); then |
| 199 |
+ use cpu_flags_x86_sse2 && acce="SSE2" |
| 200 |
+ use cpu_flags_x86_sse4_1 && acce="SSE4.1" |
| 201 |
+ use cpu_flags_x86_fma4 && acce="AVX_128_FMA" |
| 202 |
+ use cpu_flags_x86_avx && acce="AVX_256" |
| 203 |
+ use cpu_flags_x86_avx2 && acce="AVX2_256" |
| 204 |
+ use cpu_flags_x86_avx512f && acce="AVX_512" |
| 205 |
+ elif (use arm); then |
| 206 |
+ use cpu_flags_arm_neon && acce="ARM_NEON" |
| 207 |
+ elif (use arm64); then |
| 208 |
+ use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD" |
| 209 |
+ fi |
| 210 |
+ else |
| 211 |
+ strip-flags |
| 212 |
+ fi |
| 213 |
|
| 214 |
#to create man pages, build tree binaries are executed (bug #398437) |
| 215 |
[[ ${CHOST} = *-darwin* ]] && \ |
| 216 |
@@ -222,24 +234,21 @@ src_configure() { |
| 217 |
[[ ${x} = "double" ]] && suffix="_d" |
| 218 |
local p |
| 219 |
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" |
| 220 |
- local cuda=( "-DGMX_GPU=OFF" ) |
| 221 |
- [[ ${x} = "float" ]] && use cuda && \ |
| 222 |
- cuda=( "-DGMX_GPU=ON" ) |
| 223 |
- local opencl=( "-DGMX_USE_OPENCL=OFF" ) |
| 224 |
- use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" ) |
| 225 |
+ local gpu=( "-DGMX_GPU=OFF" ) |
| 226 |
+ [[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" ) |
| 227 |
+ use opencl && gpu=( "-DGMX_GPU=OPENCL" ) |
| 228 |
mycmakeargs=( |
| 229 |
${mycmakeargs_pre[@]} ${p} |
| 230 |
-DGMX_MPI=OFF |
| 231 |
-DGMX_THREAD_MPI=$(usex threads) |
| 232 |
-DGMXAPI=$(usex gmxapi) |
| 233 |
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) |
| 234 |
- "${opencl[@]}" |
| 235 |
- "${cuda[@]}" |
| 236 |
+ "${gpu[@]}" |
| 237 |
"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" |
| 238 |
-DGMX_BINARY_SUFFIX="${suffix}" |
| 239 |
-DGMX_LIBS_SUFFIX="${suffix}" |
| 240 |
-DGMX_PYTHON_PACKAGE=$(usex python) |
| 241 |
- ) |
| 242 |
+ ) |
| 243 |
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure |
| 244 |
[[ ${CHOST} != *-darwin* ]] || \ |
| 245 |
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die |
| 246 |
|
| 247 |
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild |
| 248 |
index 808f5df33db..f3636cfc50f 100644 |
| 249 |
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild |
| 250 |
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild |
| 251 |
@@ -9,7 +9,7 @@ PYTHON_COMPAT=( python3_{6,7,8,9} ) |
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|
| 253 |
DISTUTILS_SINGLE_IMPL=1 |
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|
| 255 |
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils |
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+inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic multilib readme.gentoo-r1 toolchain-funcs xdg-utils |
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|
| 258 |
if [[ $PV = *9999* ]]; then |
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EGIT_REPO_URI="git://git.gromacs.org/gromacs.git |
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@@ -19,12 +19,13 @@ if [[ $PV = *9999* ]]; then |
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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="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz |
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- test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" |
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+ SRC_URI=" |
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+ http://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz |
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+ test? ( http://ftp.gromacs.org/pub/regressiontests/regressiontests-${PV/_/-}.tar.gz )" |
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KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" |
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fi |
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|
| 272 |
-ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" |
| 273 |
+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" |
| 274 |
|
| 275 |
DESCRIPTION="The ultimate molecular dynamics simulation package" |
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HOMEPAGE="http://www.gromacs.org/" |
| 277 |
@@ -34,7 +35,7 @@ HOMEPAGE="http://www.gromacs.org/" |
| 278 |
# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib |
| 279 |
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}" |
| 281 |
-IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}" |
| 282 |
+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}" |
| 283 |
|
| 284 |
CDEPEND=" |
| 285 |
X? ( |
| 286 |
@@ -159,13 +160,24 @@ src_prepare() { |
| 287 |
src_configure() { |
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local mycmakeargs_pre=( ) extra fft_opts=( ) |
| 289 |
|
| 290 |
- #go from slowest to fastest acceleration |
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- local acce="None" |
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- use cpu_flags_x86_sse2 && acce="SSE2" |
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- use cpu_flags_x86_sse4_1 && acce="SSE4.1" |
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- use cpu_flags_x86_fma4 && acce="AVX_128_FMA" |
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- use cpu_flags_x86_avx && acce="AVX_256" |
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- use cpu_flags_x86_avx2 && acce="AVX2_256" |
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+ if use custom-cflags; then |
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+ #go from slowest to fastest acceleration |
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+ local acce="None" |
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+ if (use amd64 || use x86); then |
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+ use cpu_flags_x86_sse2 && acce="SSE2" |
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+ use cpu_flags_x86_sse4_1 && acce="SSE4.1" |
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+ use cpu_flags_x86_fma4 && acce="AVX_128_FMA" |
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+ use cpu_flags_x86_avx && acce="AVX_256" |
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+ use cpu_flags_x86_avx2 && acce="AVX2_256" |
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+ use cpu_flags_x86_avx512f && acce="AVX_512" |
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+ elif (use arm); then |
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+ use cpu_flags_arm_neon && acce="ARM_NEON" |
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+ elif (use arm64); then |
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+ use cpu_flags_arm_neon && acce="ARM_NEON_ASIMD" |
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+ fi |
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+ else |
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+ strip-flags |
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+ fi |
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|
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#to create man pages, build tree binaries are executed (bug #398437) |
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[[ ${CHOST} = *-darwin* ]] && \ |
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@@ -222,24 +234,21 @@ src_configure() { |
| 319 |
[[ ${x} = "double" ]] && suffix="_d" |
| 320 |
local p |
| 321 |
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" |
| 322 |
- local cuda=( "-DGMX_GPU=OFF" ) |
| 323 |
- [[ ${x} = "float" ]] && use cuda && \ |
| 324 |
- cuda=( "-DGMX_GPU=ON" ) |
| 325 |
- local opencl=( "-DGMX_USE_OPENCL=OFF" ) |
| 326 |
- use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" ) |
| 327 |
+ local gpu=( "-DGMX_GPU=OFF" ) |
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+ [[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" ) |
| 329 |
+ use opencl && gpu=( "-DGMX_GPU=OPENCL" ) |
| 330 |
mycmakeargs=( |
| 331 |
${mycmakeargs_pre[@]} ${p} |
| 332 |
-DGMX_MPI=OFF |
| 333 |
-DGMX_THREAD_MPI=$(usex threads) |
| 334 |
-DGMXAPI=$(usex gmxapi) |
| 335 |
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) |
| 336 |
- "${opencl[@]}" |
| 337 |
- "${cuda[@]}" |
| 338 |
+ "${gpu[@]}" |
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"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" |
| 340 |
-DGMX_BINARY_SUFFIX="${suffix}" |
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-DGMX_LIBS_SUFFIX="${suffix}" |
| 342 |
-DGMX_PYTHON_PACKAGE=$(usex python) |
| 343 |
- ) |
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+ ) |
| 345 |
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure |
| 346 |
[[ ${CHOST} != *-darwin* ]] || \ |
| 347 |
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die |
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