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sci-chemistry/gromacs: Make all uris https

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Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
This commit is contained in:
Alexey Shvetsov
2022-12-20 23:50:46 +03:00
parent d91ee72154
commit 7b6d46ff9f
16 changed files with 127 additions and 63 deletions
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2
sci-chemistry/gromacs/Manifest
View File

@@ -17,7 +17,7 @@ DIST manual-2021.5.pdf 12253641 BLAKE2B 8850715a2bb21345e1c9735aca1a5dd2ad916e5a
DIST manual-2021.6.pdf 12256595 BLAKE2B 5d808e38571b38c1f6e0d115f6e604238206cc001f59d05ed855e80c324c0e6fd7767adb723b3d0edd1267ae5973a3b83b76bd04d2dc99769e6440600d8e2146 SHA512 64fe56422d7417f6f61b10346c99e24c3f423f0cedc3794e0809250282bc87ef692b47ae6c3f95ad7994aa3860ed82035cbacc76eb78a2f54a29052a05260af2
DIST manual-2022.3.pdf 13080874 BLAKE2B 3e70da8f70281c78084f5f9af86cdcda187c7b3085f08d95487992a65e31b7dae0b3e66d914dc0bccaf1bfe4c672d2018f38d0bde679759545aca55d1df1f554 SHA512 f634eac722d4a6f77820ef46024d9209de97fb6afb52333f200c2717049d8d09e31f0ef7bac8f154d79ae43fa31541ed6c3d839dd088433222ebdace298b5fae
DIST manual-2022.4.pdf 13080976 BLAKE2B 45685fa1d727aa30425e946ac72e0bd723528032e3fb45525d3c025316ee2682ea3c9cc2fd75b5cd4e900adbc6e7f577e3368d9e0681294fd1515df3d2e5d840 SHA512 a7ac3a80a90f14b6917e15633d77230d24cdcf19ade38d14b35c6451074848a7754b33c612e2a26a657f2edd3d6710e5a8130cacb107d4085d1bd934267ad623
DIST manual-2023_rc1.pdf 13506754 BLAKE2B 9487753e788fa5b2d01255717769e0b01cf7adcb4ae99a1f37f4ad0f8acccfbf4eff0a4c76add63bc82bffdf844cf8dd1d858d15a6bacd6635ec3a3474e10f6f SHA512 f26df914402793c656a798847524c0b9207a4163bb36d6cb90740a699418719f7b124343b4886e50d92023c14f8c1e61e950c12b8e1e4702007e34677cd17ef2
DIST manual-2023-rc1.pdf 13506754 BLAKE2B 9487753e788fa5b2d01255717769e0b01cf7adcb4ae99a1f37f4ad0f8acccfbf4eff0a4c76add63bc82bffdf844cf8dd1d858d15a6bacd6635ec3a3474e10f6f SHA512 f26df914402793c656a798847524c0b9207a4163bb36d6cb90740a699418719f7b124343b4886e50d92023c14f8c1e61e950c12b8e1e4702007e34677cd17ef2
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

6
sci-chemistry/gromacs/gromacs-2018.8-r1.ebuild
View File

@@ -8,15 +8,15 @@ CMAKE_MAKEFILE_GENERATOR="ninja"
inherit bash-completion-r1 cmake cuda readme.gentoo-r1 toolchain-funcs xdg-utils
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos"
ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2"
DESCRIPTION="The ultimate molecular dynamics simulation package"
HOMEPAGE="http://www.gromacs.org/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

8
sci-chemistry/gromacs/gromacs-2019.6-r1.ebuild
View File

@@ -8,15 +8,15 @@ CMAKE_MAKEFILE_GENERATOR="ninja"
inherit bash-completion-r1 cmake cuda readme.gentoo-r1 toolchain-funcs xdg-utils
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos"
ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2"
DESCRIPTION="The ultimate molecular dynamics simulation package"
HOMEPAGE="http://www.gromacs.org/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

8
sci-chemistry/gromacs/gromacs-2019.6-r2.ebuild
View File

@@ -8,15 +8,15 @@ CMAKE_MAKEFILE_GENERATOR="ninja"
inherit bash-completion-r1 cmake cuda readme.gentoo-r1 toolchain-funcs xdg-utils
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( http://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2"
DESCRIPTION="The ultimate molecular dynamics simulation package"
HOMEPAGE="http://www.gromacs.org/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

6
sci-chemistry/gromacs/gromacs-2020.4-r1.ebuild
View File

@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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"
DESCRIPTION="The ultimate molecular dynamics simulation package"
HOMEPAGE="http://www.gromacs.org/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

6
sci-chemistry/gromacs/gromacs-2020.7.ebuild
View File

@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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"
DESCRIPTION="The ultimate molecular dynamics simulation package"
HOMEPAGE="http://www.gromacs.org/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

6
sci-chemistry/gromacs/gromacs-2021.3-r1.ebuild
View File

@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

6
sci-chemistry/gromacs/gromacs-2021.5.ebuild
View File

@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

6
sci-chemistry/gromacs/gromacs-2021.6.ebuild
View File

@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

6
sci-chemistry/gromacs/gromacs-2021.9999.ebuild
View File

@@ -22,16 +22,16 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${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/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

6
sci-chemistry/gromacs/gromacs-2022.3.ebuild
View File

@@ -22,9 +22,9 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${P}.tar.gz
https://ftp.gromacs.org/gromacs/${P}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
# since 2022 arm support was dropped (but not arm64)
KEYWORDS="~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
fi
@@ -32,7 +32,7 @@ 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/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

6
sci-chemistry/gromacs/gromacs-2022.4.ebuild
View File

@@ -22,9 +22,9 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${P}.tar.gz
https://ftp.gromacs.org/gromacs/${P}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
# since 2022 arm support was dropped (but not arm64)
KEYWORDS="~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
fi
@@ -32,7 +32,7 @@ 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/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING

28
sci-chemistry/gromacs/gromacs-2022.9999.ebuild
View File

@@ -22,24 +22,24 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
https://ftp.gromacs.org/gromacs/${P}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV}.pdf )
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV}.tar.gz )"
# since 2022 arm support was dropped (but not arm64)
KEYWORDS="~amd64 -arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
KEYWORDS="~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
fi
ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon"
DESCRIPTION="The ultimate molecular dynamics simulation package"
HOMEPAGE="http://www.gromacs.org/"
HOMEPAGE="https://www.gromacs.org/"
# see COPYING for details
# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING
# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
SLOT="0/${PV}"
IUSE="blas 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}"
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 ${ACCE_IUSE}"
CDEPEND="
blas? ( virtual/blas )
@@ -56,6 +56,7 @@ CDEPEND="
"
BDEPEND="${CDEPEND}
virtual/pkgconfig
clang? ( >=sys-devel/clang-6:* )
build-manual? (
app-doc/doxygen
$(python_gen_cond_dep '
@@ -75,6 +76,7 @@ REQUIRED_USE="
doc? ( !build-manual )
cuda? ( single-precision )
cuda? ( !opencl )
clang-cuda? ( clang cuda )
mkl? ( !blas !fftw !lapack )
${PYTHON_REQUIRED_USE}"
@@ -115,6 +117,19 @@ src_prepare() {
xdg_environment_reset #591952
# we can use clang as default
if use clang && ! tc-is-clang ; then
export CC=${CHOST}-clang
export CXX=${CHOST}-clang++
else
tc-export CXX CC
fi
# clang-cuda need to filter mfpmath
if use clang-cuda ; then
filter-mfpmath sse
filter-mfpmath i386
fi
cmake_src_prepare
use cuda && cuda_src_prepare
@@ -232,6 +247,7 @@ src_configure() {
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
local gpu=( "-DGMX_GPU=OFF" )
[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}

30
sci-chemistry/gromacs/gromacs-2023.9999.ebuild
View File

@@ -22,24 +22,24 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
# since 2022 arm support was dropped (but not arm64)
KEYWORDS="~amd64 -arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
KEYWORDS="~amd64 -arm ~arm64 ~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/"
HOMEPAGE="https://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="blas 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}"
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}"
CDEPEND="
blas? ( virtual/blas )
@@ -51,11 +51,12 @@ CDEPEND="
mkl? ( sci-libs/mkl )
mpi? ( virtual/mpi[cxx] )
sci-libs/lmfit:=
>=dev-cpp/muParser-2.3.4:=
>=dev-cpp/muParser-2.3:=
${PYTHON_DEPS}
"
BDEPEND="${CDEPEND}
virtual/pkgconfig
clang? ( >=sys-devel/clang-6:* )
build-manual? (
app-doc/doxygen
$(python_gen_cond_dep '
@@ -74,6 +75,7 @@ REQUIRED_USE="
doc? ( !build-manual )
cuda? ( single-precision )
cuda? ( !opencl )
clang-cuda? ( clang cuda )
mkl? ( !blas !fftw !lapack )
${PYTHON_REQUIRED_USE}"
@@ -114,6 +116,19 @@ src_prepare() {
xdg_environment_reset #591952
# we can use clang as default
if use clang && ! tc-is-clang ; then
export CC=${CHOST}-clang
export CXX=${CHOST}-clang++
else
tc-export CXX CC
fi
# clang-cuda need to filter mfpmath
if use clang-cuda ; then
filter-mfpmath sse
filter-mfpmath i386
fi
cmake_src_prepare
use cuda && cuda_src_prepare
@@ -230,6 +245,7 @@ src_configure() {
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
local gpu=( "-DGMX_GPU=OFF" )
[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}

30
sci-chemistry/gromacs/gromacs-2023_rc1.ebuild
View File

@@ -22,24 +22,24 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
# since 2022 arm support was dropped (but not arm64)
KEYWORDS="~amd64 -arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
KEYWORDS="~amd64 -arm ~arm64 ~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/"
HOMEPAGE="https://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="blas 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}"
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}"
CDEPEND="
blas? ( virtual/blas )
@@ -51,11 +51,12 @@ CDEPEND="
mkl? ( sci-libs/mkl )
mpi? ( virtual/mpi[cxx] )
sci-libs/lmfit:=
>=dev-cpp/muParser-2.3.4:=
>=dev-cpp/muParser-2.3:=
${PYTHON_DEPS}
"
BDEPEND="${CDEPEND}
virtual/pkgconfig
clang? ( >=sys-devel/clang-6:* )
build-manual? (
app-doc/doxygen
$(python_gen_cond_dep '
@@ -74,6 +75,7 @@ REQUIRED_USE="
doc? ( !build-manual )
cuda? ( single-precision )
cuda? ( !opencl )
clang-cuda? ( clang cuda )
mkl? ( !blas !fftw !lapack )
${PYTHON_REQUIRED_USE}"
@@ -114,6 +116,19 @@ src_prepare() {
xdg_environment_reset #591952
# we can use clang as default
if use clang && ! tc-is-clang ; then
export CC=${CHOST}-clang
export CXX=${CHOST}-clang++
else
tc-export CXX CC
fi
# clang-cuda need to filter mfpmath
if use clang-cuda ; then
filter-mfpmath sse
filter-mfpmath i386
fi
cmake_src_prepare
use cuda && cuda_src_prepare
@@ -230,6 +245,7 @@ src_configure() {
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
local gpu=( "-DGMX_GPU=OFF" )
[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}

30
sci-chemistry/gromacs/gromacs-9999.ebuild
View File

@@ -22,24 +22,24 @@ if [[ ${PV} = *9999* ]]; then
inherit git-r3
else
SRC_URI="
http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
https://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf )
test? ( https://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
# since 2022 arm support was dropped (but not arm64)
KEYWORDS="~amd64 -arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
KEYWORDS="~amd64 -arm ~arm64 ~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/"
HOMEPAGE="https://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="blas 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}"
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}"
CDEPEND="
blas? ( virtual/blas )
@@ -51,11 +51,12 @@ CDEPEND="
mkl? ( sci-libs/mkl )
mpi? ( virtual/mpi[cxx] )
sci-libs/lmfit:=
>=dev-cpp/muParser-2.3.4:=
>=dev-cpp/muParser-2.3:=
${PYTHON_DEPS}
"
BDEPEND="${CDEPEND}
virtual/pkgconfig
clang? ( >=sys-devel/clang-6:* )
build-manual? (
app-doc/doxygen
$(python_gen_cond_dep '
@@ -74,6 +75,7 @@ REQUIRED_USE="
doc? ( !build-manual )
cuda? ( single-precision )
cuda? ( !opencl )
clang-cuda? ( clang cuda )
mkl? ( !blas !fftw !lapack )
${PYTHON_REQUIRED_USE}"
@@ -114,6 +116,19 @@ src_prepare() {
xdg_environment_reset #591952
# we can use clang as default
if use clang && ! tc-is-clang ; then
export CC=${CHOST}-clang
export CXX=${CHOST}-clang++
else
tc-export CXX CC
fi
# clang-cuda need to filter mfpmath
if use clang-cuda ; then
filter-mfpmath sse
filter-mfpmath i386
fi
cmake_src_prepare
use cuda && cuda_src_prepare
@@ -230,6 +245,7 @@ src_configure() {
[[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
local gpu=( "-DGMX_GPU=OFF" )
[[ ${x} = "float" ]] && use cuda && gpu=( "-DGMX_GPU=CUDA" )
[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
mycmakeargs=(
${mycmakeargs_pre[@]} ${p}