commit: fd9375c7dbe1fba727556d33a9cf4d30163bc028
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Tue Oct 27 11:09:08 2020 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Tue Oct 27 11:09:23 2020 +0000
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=fd9375c7
sci-chemistry/gromacs: Version bump
Package-Manager: Portage-3.0.8, Repoman-3.0.2
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>
sci-chemistry/gromacs/Manifest | 2 +
...romacs-9999.ebuild => gromacs-2021.9999.ebuild} | 49 +++++++++++++---------
...omacs-9999.ebuild => gromacs-2021_beta1.ebuild} | 49 +++++++++++++---------
sci-chemistry/gromacs/gromacs-9999.ebuild | 49 +++++++++++++---------
4 files changed, 89 insertions(+), 60 deletions(-)
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 9ff5ce63cab..b5a7ae11084 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -5,6 +5,7 @@ DIST gromacs-2020.1.tar.gz 29153989 BLAKE2B
b1c0313da945c57c74040c2bcd50495b238b
DIST gromacs-2020.2.tar.gz 29144614 BLAKE2B
cd20b031dcec32d9a797d66f2679779077910c184702f12f12093d92e8417d42e07bfb17a8fe63e9d29a889d5f57461b5f86e11adfc26635f8d2b5a5df19473a
SHA512
348c80fad93b34e6703906fec97c6c2294c0803c326d6145776b732e1c33cd58e0967ddb2ec4799e3583542c09e7a6a015e4d084d60cf97b81b3a92253cca76c
DIST gromacs-2020.3.tar.gz 29143950 BLAKE2B
ea88fcacc3958f1123c1fe4852f7160a04e4daff15dd2eb87c23197bff2e6379f396df0747b078dc86e7bb909ecbb4b6d98530a34234c989a636dbdb2327562d
SHA512
8dbd13f8c6dd9ac337e0bea683aeff38010ee9b4ef438de230beb76e5a54884a5c1eda72f20294b7920758978e247900ac3db32b95c7452350fc1f5ef0a4bcc8
DIST gromacs-2020.4.tar.gz 29149899 BLAKE2B
a07c8efd96137d58c1edf4ac9b5aafeb16d9e65234b9459b71471827032654acacb58ed6ae87ec6e0e593a0acd799683cc4461b06cc883b089d740708619345e
SHA512
0c56f058741af70660baf0177724ec940dd984c05ea141ede91ee51ce3744f76d00e31bdb5db907e46fa1639de5dca637b3ace26e89f908c2e74c69f0c21ed3a
+DIST gromacs-2021-beta1.tar.gz 29665063 BLAKE2B
2c03adc1b14ec7096f0b3899e8b11b4846b6a7cf5ad1e279d3deee721fc9e78b620854d2279dccbb6b5195e891f53cca3dce273f928f00b0223d6509d5355f27
SHA512
adc5062a2d1d204d2bc366d806ca78a181df3c7c8a2f4e4814d6a64dbd890f40d3e70f522e69fa3b4a71bfae8a8843bad49c6b811363e5426c6405ec1e5d7385
DIST manual-2018.8.pdf 10025023 BLAKE2B
afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e
SHA512
b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5
DIST manual-2019.5.pdf 12702361 BLAKE2B
cb80429a59019b190115bf2af689c0df23b0fec6e41a9ebc9eba20977d1b06eed79044c906c41228883767f673140e15d3a5ef947a0c1ec4fe84012089f4fa91
SHA512
baf27961b87e6120c49abc9dc58e25d12a15588b4ac787e1a086748d488692d4a1262229ac66e550d3cca3a6042545fb6ec472a2c98d6a8698b7a18b4397f605
DIST manual-2019.6.pdf 12702376 BLAKE2B
c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7
SHA512
dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb
@@ -15,3 +16,4 @@ DIST regressiontests-2020.1.tar.gz 48541809 BLAKE2B
0fec2f0fb7fad0ad48bb790d7df6
DIST regressiontests-2020.2.tar.gz 48539492 BLAKE2B
08222ec18e70f551194fc0a060facda394c0d9999e162dace06029aa5f36e7237aeb2468a80d1198257a45fb076f8f633a7279a85976484900bf4154176aa070
SHA512
3066d92a59dafade78807612681d82a7b8a0bd9b74fa7e8784063a908418c55b4427482dc7feb261ff6981fabb2d64a800d3e90ed647ab45e201f4847347bac7
DIST regressiontests-2020.3.tar.gz 48541439 BLAKE2B
c8b3840b76b7974e5efd518d02da2be3c8e685a420462962cf4ffb7b234bd5ffec0fb83adc962e4ce4716098667e1431f7bc46911bf5400f369881c697c1d0cb
SHA512
84848210b2c4c0387c3f347237d58a114bd28c2d248f359e40a4a5b3557fca7763c431d1e03f167dcf22296a48dd47413a644238d72edc1414e3f830dd732416
DIST regressiontests-2020.4.tar.gz 48542144 BLAKE2B
1dcde67525d40ababa74d9e8ba2dd3fdef1de7d1018491e102edd71d3a622925f213b5a0812e5448882b4cb5fb578317e8e5029bdc4bd53008aa8441a3d9dea1
SHA512
7c71f36a1cef22562f14dcd233e90ad2fe370ae1a7d3b5268727259b374e12d4754253735ac8745d3738bdbc1cc2067780fda5e393be2ff264f632fe4e0c1978
+DIST regressiontests-2021-beta1.tar.gz 48526911 BLAKE2B
6bd20fd368f09af415881420828df1b0c1eb36848afb1e9bb47cd35dbb62847f4c529357df9a120fac314d6eca56eec10f460354bd7b8449b7f99e869c64142e
SHA512
df7f95eb1a4946ec879432de1d8382f25e3dda71c80b569da59414b106ed85d7ecebc2c6e1f394ec6446dac75fe4efc8acc0aadc2bd402272c0f81edef8503ca
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild
b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
similarity index 87%
copy from sci-chemistry/gromacs/gromacs-9999.ebuild
copy to sci-chemistry/gromacs/gromacs-2021.9999.ebuild
index 808f5df33db..f3636cfc50f 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021.9999.ebuild
@@ -9,7 +9,7 @@ PYTHON_COMPAT=( python3_{6,7,8,9} )
DISTUTILS_SINGLE_IMPL=1
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils multilib
readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic
multilib readme.gentoo-r1 toolchain-funcs xdg-utils
if [[ $PV = *9999* ]]; then
EGIT_REPO_URI="git://git.gromacs.org/gromacs.git
@@ -19,12 +19,13 @@ if [[ $PV = *9999* ]]; then
[[ $PV = 9999 ]] && EGIT_BRANCH="master" ||
EGIT_BRANCH="release-${PV:0:4}"
inherit git-r3
else
- SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
- test? (
http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )"
+ SRC_URI="
+ http://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
+ test? (
http://ftp.gromacs.org/pub/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
~x86-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"
+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/";
@@ -34,7 +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 +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? (
@@ -159,13 +160,24 @@ src_prepare() {
src_configure() {
local mycmakeargs_pre=( ) extra fft_opts=( )
- #go from slowest to fastest acceleration
- local acce="None"
- 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"
+ 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* ]] && \
@@ -222,24 +234,21 @@ src_configure() {
[[ ${x} = "double" ]] && suffix="_d"
local p
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" ||
p="-DGMX_DOUBLE=OFF"
- local cuda=( "-DGMX_GPU=OFF" )
- [[ ${x} = "float" ]] && use cuda && \
- cuda=( "-DGMX_GPU=ON" )
- local opencl=( "-DGMX_USE_OPENCL=OFF" )
- use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=(
"-DGMX_GPU=ON" )
+ 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)
- "${opencl[@]}"
- "${cuda[@]}"
+ "${gpu[@]}"
"$(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
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild
b/sci-chemistry/gromacs/gromacs-2021_beta1.ebuild
similarity index 87%
copy from sci-chemistry/gromacs/gromacs-9999.ebuild
copy to sci-chemistry/gromacs/gromacs-2021_beta1.ebuild
index 808f5df33db..f3636cfc50f 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2021_beta1.ebuild
@@ -9,7 +9,7 @@ PYTHON_COMPAT=( python3_{6,7,8,9} )
DISTUTILS_SINGLE_IMPL=1
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils multilib
readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic
multilib readme.gentoo-r1 toolchain-funcs xdg-utils
if [[ $PV = *9999* ]]; then
EGIT_REPO_URI="git://git.gromacs.org/gromacs.git
@@ -19,12 +19,13 @@ if [[ $PV = *9999* ]]; then
[[ $PV = 9999 ]] && EGIT_BRANCH="master" ||
EGIT_BRANCH="release-${PV:0:4}"
inherit git-r3
else
- SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
- test? (
http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )"
+ SRC_URI="
+ http://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
+ test? (
http://ftp.gromacs.org/pub/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
~x86-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"
+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/";
@@ -34,7 +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 +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? (
@@ -159,13 +160,24 @@ src_prepare() {
src_configure() {
local mycmakeargs_pre=( ) extra fft_opts=( )
- #go from slowest to fastest acceleration
- local acce="None"
- 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"
+ 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* ]] && \
@@ -222,24 +234,21 @@ src_configure() {
[[ ${x} = "double" ]] && suffix="_d"
local p
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" ||
p="-DGMX_DOUBLE=OFF"
- local cuda=( "-DGMX_GPU=OFF" )
- [[ ${x} = "float" ]] && use cuda && \
- cuda=( "-DGMX_GPU=ON" )
- local opencl=( "-DGMX_USE_OPENCL=OFF" )
- use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=(
"-DGMX_GPU=ON" )
+ 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)
- "${opencl[@]}"
- "${cuda[@]}"
+ "${gpu[@]}"
"$(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
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild
b/sci-chemistry/gromacs/gromacs-9999.ebuild
index 808f5df33db..f3636cfc50f 100644
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
@@ -9,7 +9,7 @@ PYTHON_COMPAT=( python3_{6,7,8,9} )
DISTUTILS_SINGLE_IMPL=1
-inherit bash-completion-r1 cmake cuda distutils-r1 eutils multilib
readme.gentoo-r1 toolchain-funcs xdg-utils
+inherit bash-completion-r1 cmake cuda distutils-r1 eutils flag-o-matic
multilib readme.gentoo-r1 toolchain-funcs xdg-utils
if [[ $PV = *9999* ]]; then
EGIT_REPO_URI="git://git.gromacs.org/gromacs.git
@@ -19,12 +19,13 @@ if [[ $PV = *9999* ]]; then
[[ $PV = 9999 ]] && EGIT_BRANCH="master" ||
EGIT_BRANCH="release-${PV:0:4}"
inherit git-r3
else
- SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
- test? (
http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )"
+ SRC_URI="
+ http://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz
+ test? (
http://ftp.gromacs.org/pub/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
~x86-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"
+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/";
@@ -34,7 +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 +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? (
@@ -159,13 +160,24 @@ src_prepare() {
src_configure() {
local mycmakeargs_pre=( ) extra fft_opts=( )
- #go from slowest to fastest acceleration
- local acce="None"
- 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"
+ 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* ]] && \
@@ -222,24 +234,21 @@ src_configure() {
[[ ${x} = "double" ]] && suffix="_d"
local p
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" ||
p="-DGMX_DOUBLE=OFF"
- local cuda=( "-DGMX_GPU=OFF" )
- [[ ${x} = "float" ]] && use cuda && \
- cuda=( "-DGMX_GPU=ON" )
- local opencl=( "-DGMX_USE_OPENCL=OFF" )
- use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=(
"-DGMX_GPU=ON" )
+ 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)
- "${opencl[@]}"
- "${cuda[@]}"
+ "${gpu[@]}"
"$(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
