mirror of
https://anongit.gentoo.org/git/repo/gentoo.git
synced 2026-05-06 07:27:03 -04:00
sci-chemistry/gromacs: Version bump
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
This commit is contained in:
Alexey Shvetsov
@@ -4,15 +4,18 @@ DIST gromacs-2025.3.tar.gz 44407119 BLAKE2B 7e7385d5a83c02cb7152f789df6b86321b9e
|
||||
DIST gromacs-2025.4.tar.gz 44406127 BLAKE2B 6a558e979574876bc0077e96733c0f7e267c39bff6afbf840ffc7ce0f2580ff0871136d43aa994f4bb44aa98ad4192cefac003d306c02b89aa026d46a47d2a84 SHA512 640bee4b499b06de7dc6a04c6448f174a0232afc2bc90a8e1a862842ea0cdc886eabe6d170d637ccfb9d8e979b74067ac0d52b760fd98c7d6dc47d32e5cd3733
|
||||
DIST gromacs-2026.0.tar.gz 45934287 BLAKE2B e9443a00a922355fd79e22855ce9512595aad6e3a2717e4b879796c722157a01ffff3d1d0e511654816f83c0dcea8bad1250564235ff37cf69cd7f66658e5dff SHA512 551ea9732bbebecc9ecd059dfdf8be37fe453bf75c1a75d17bffb1ba09e15fa5ee65ba48032cf411eb62acbec72108238ab2b0293f3aeeb303032f52da569bf7
|
||||
DIST gromacs-2026.1.tar.gz 45914061 BLAKE2B 18fe2fb93bb978954187505c45e984c967b58a8005e04e26d4a27e6e0a070f7734063bdfe9bf916d5d9cdd912c15a395b46905f054d7498d62e14baf788bfcf8 SHA512 6c9d97f0f0eeb936dbc228f403568c7bc3a06d64168bea93c2489b29d89715f9238339fe699f039c81e9d347c4ca5a692690e8efa60720c53401df5b98a9c2f0
|
||||
DIST gromacs-2026.2.tar.gz 45943914 BLAKE2B f14a30e043e5d8909ac7c4f452de12c083f1c41fe05df1dba8659f87c42b185ca897091ce5e28ef63674c447a1d736351a121f70b5fc70f5fbda08186170ffa4 SHA512 7865a48badeee3f45e308f70f8c336acebfefcaf47a454f4e360fad736bd15bb5fd2220dc7c0f23589f765bdbcdc8fd6c68b620c0649a0afa61afcfed53bd46f
|
||||
DIST manual-2023.5.pdf 13579081 BLAKE2B 42f687ebcdb79bfc77aabac4fd382940c23ba27da380b8eff342c2e9255a58fc11a0458220d1f71f3c13ab1cf6fdabad00ac1bad741781d0b787899165bea2cc SHA512 0661f166f7a8dc24b4244c0139f366832ddfc1298129df2a6e29800b5d1567318781ab547bc7e9ee54de7a62abba4996f8e3010c91d6917c248117e5711d7dbb
|
||||
DIST manual-2024.6.pdf 13698340 BLAKE2B 7926fe0c09ab1a6027e6e5d2692e2a590ec31c061b0f3e0dd278ffc8bffe923d6342bd9f375758fe5b0ca9c7fd43a216e486c694ba8d644acceb6467aac37425 SHA512 9130bda473ddfc475f3c7a6946890189bf225609208fb9e84c81606a72d63383199ac5e05f3620e7d7f96916ee475e19528d03b4ddc4b339772af61825beec45
|
||||
DIST manual-2025.3.pdf 13822608 BLAKE2B 75ea8359a33941f1d44a6c471c03e268c707cdc4717ea43c455c25c5c60b7708e68849aba8fde7872aefa93691ef0bec531b7bd9cb0376b3ddee34c24058bdb5 SHA512 e0a3016eb6fc271d617795c1595a15e234c28a8492e2b0471b705c1f597b672ec05d0bb78ff3b977140c5f525dcc72c3b082cc74aee1e4207b9f1c2593a71bb5
|
||||
DIST manual-2025.4.pdf 13827071 BLAKE2B 8bc581f05fe80f1881efd7b3b5f87a34d153847fed92a4cb8b2d98666bd5b84ef46319f9f49f1c47b9940a5fa68b93d543fbf60318defc3884988a9942c1aeff SHA512 451360ba60f2c4fabe09851bdb1712a2273278f01b5b23b5afbf277b3822f8fed7eb64991a549fbac10878f366db15f12e3b93ae6285095fc30731761604f3fa
|
||||
DIST manual-2026.0.pdf 13895142 BLAKE2B 4bbdb564ee75b7187cae0ecbf1c11b6a0bac0a28bad6597163c479c103ba2bab37c2adbd7ac03abcee8947d0fcaf5824e415ea7ca33e91933c004f26a599a9ee SHA512 3d147b5f636d7a908892f37fc72953e7a9227cbf453e2dbb9c3bb01faf31a5e48defd30b4ced77a639e6727e62f52c615ac18336cf809a117d5429ba50541189
|
||||
DIST manual-2026.1.pdf 13908382 BLAKE2B 5f95cea9881575c6547fcbbe694c0515338108a03b0f31c9dfaed454e5920c45b6bad9cd9a6f6dcd091afc03db25847604d7bf5b4c75103475b0f0465d606180 SHA512 a3e2e9413ad94b60ee86d9c2dcf9e075e0b5687b32f16c1cba2afbe237327954f765ef9aa938f2ddca4f79da99c397cf764be67b642e98e8b3ebca69a41f5c29
|
||||
DIST manual-2026.2.pdf 13913299 BLAKE2B 24fc042ecaa56956a1b05f0cebec1424536ebc6ce26cc4b12a56cd9eb9a610b819f16c8eaa5e5ade10ac53f4027e731e6a420a7f7d8da0d92a3a4f451bce4179 SHA512 e9d2654ab955f5a9631b2f73db3e0d5456b92c24b6d7235f4a74be931d719f788b49ffe58517db6e306983c3e3981297d51312bf7c581af73b3425dd0d294aae
|
||||
DIST regressiontests-2023.5.tar.gz 48619605 BLAKE2B f2549a34750c6866f054614a00a3360a09b82306e6bd5e5b848e18cdd3a3fabaac6203c5ca734901019403225dd47e0d662838abe9a1db7d07662f1c745b8e4f SHA512 3ccaf9db7dfba641a5e98ebff3d735cae3f679926aba443ffedec20dd6c85e67f0e9711ebad5dfa8105122d5411f5de6ded1802a7da4ddf0599657832c8c597a
|
||||
DIST regressiontests-2024.6.tar.gz 32776894 BLAKE2B 75dbf6a6ec5a1d0848a51335a1fb2e6777361d0b823e7f88c5145c881aa819abfc2eaaae1ae438538213c09659e9512bf77b4dc2f0ee63a28a1f213f49b5a47d SHA512 1150396a3c20b7747a4a58c22b26c0c40cf6e6f70b8daabfc71cbe00f2dce3ad1c02d89d264a7d7db3f3e7e9dd1c0b46a438d297cdeb074e50d8d6d3e916950b
|
||||
DIST regressiontests-2025.3.tar.gz 32653489 BLAKE2B 1396872d6ebe2756b02ca1a1d173edd29f4931d2b30280299723b24164e5576c14c59997c00d7919b262fb1a15083dc90541f9f7e48587090002fc7cca9e1332 SHA512 fb947dc148e21a69e1ef06258f6c2359156e4afb7c8bee9e659ea461f5e4e9fe3654bec86324e11fcd6624889490ec73cb213bf0111cf76ded966f43c1182a20
|
||||
DIST regressiontests-2025.4.tar.gz 32652577 BLAKE2B 7c4253499e94f5adeb17a17ebb93229b0a8dd0f6694af3b67a751d76e916d96bf461070b56774b331512cc351feb8889c6f843a386ac41e615f33af17d1baa2e SHA512 54c29741229a44e322b2e1445bb8d90ed4d790704d9b13fa392e78d6effa551f685e7c18e2c86ca613a85b34ebc3ddef512b406621d53471c6bbb0e1e8913ff0
|
||||
DIST regressiontests-2026.0.tar.gz 16580771 BLAKE2B 77fd30feb6a6df751f958e77433524831172c3fae333a008fa88419d88ebdd0abcf90cbaf75b9a4711ad0a1264aa29240d117d2044d74f7e2d2dfbf2a3e195bd SHA512 af8709010f150a1a988b6884ef0c37ebb8685a0e6d80f7b46ac03b697ecbe187e33b286afa0fa28eae4cbc8564872960e5275809324df5f06820801b36a89bca
|
||||
DIST regressiontests-2026.1.tar.gz 16580717 BLAKE2B e4535b881a18ee6fded9a6f53256eb05e611449ddcba9b6c96a0d8d67f7f371a8a52f9234535fed610fb9063db774316c07b92f5a0b813a3671304e205dfdf2e SHA512 bdefb5c0156f5ac13ee36a0256d8b568872e9e668bf736c9b0a147ef03384ee7d1e250c7df59bf5bc4cd5c37a31051784bc491dce861c10994c81dd5fcecd305
|
||||
DIST regressiontests-2026.2.tar.gz 16580813 BLAKE2B 31f464ff992ab5dd81a0e6449ab67a9e2bc9d0afe7b72f17dc1ee01c4877ebb4f07521e1a582bee4188a375d61f0acf3265ed85667f50643bb2671d63e73a961 SHA512 e2262737100736f9614a6d88583b36a82359c486d5139300667c47fd0248ee5a81ecebb2e82c4219e6f9fa5281bcc2272913a661a71ee5873c8c2c2ff1345657
|
||||
|
||||
@@ -0,0 +1,363 @@
|
||||
# Copyright 1999-2026 Gentoo Authors
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=8
|
||||
|
||||
CMAKE_MAKEFILE_GENERATOR="ninja"
|
||||
|
||||
PYTHON_COMPAT=( python3_{12..13} )
|
||||
|
||||
DISTUTILS_OPTIONAL=1
|
||||
DISTUTILS_USE_PEP517=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
|
||||
"
|
||||
[[ ${PV} = 9999 ]] && EGIT_BRANCH="main" || EGIT_BRANCH="release-${PV:0:4}"
|
||||
inherit git-r3
|
||||
else
|
||||
SRC_URI="
|
||||
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)
|
||||
# since 2025 x86-32 support was dropped
|
||||
KEYWORDS="~amd64 -arm ~arm64 ~riscv -x86 ~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="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 clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy hdf5 +hwloc lapack mkl mpi nnpot +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
|
||||
|
||||
CDEPEND="
|
||||
blas? ( virtual/blas )
|
||||
cuda? ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )
|
||||
opencl? ( virtual/opencl )
|
||||
openmp? (
|
||||
|| (
|
||||
sys-devel/gcc[openmp]
|
||||
llvm-runtimes/clang-runtime[openmp]
|
||||
)
|
||||
)
|
||||
fftw? ( sci-libs/fftw:3.0= )
|
||||
hdf5? ( sci-libs/hdf5 )
|
||||
hwloc? ( sys-apps/hwloc:= )
|
||||
lapack? ( virtual/lapack )
|
||||
mkl? ( sci-libs/mkl )
|
||||
mpi? ( virtual/mpi[cxx] )
|
||||
nnpot? ( sci-ml/caffe2[cuda=,opencl=] )
|
||||
sci-libs/lmfit:=
|
||||
>=dev-cpp/muParser-2.3:=
|
||||
${PYTHON_DEPS}
|
||||
"
|
||||
BDEPEND="${CDEPEND}
|
||||
virtual/pkgconfig
|
||||
clang? ( >=llvm-core/clang-6:* )
|
||||
$(python_gen_cond_dep '
|
||||
dev-python/sphinx[${PYTHON_USEDEP}]
|
||||
dev-python/sphinx-copybutton[${PYTHON_USEDEP}]
|
||||
dev-python/sphinx-inline-tabs[${PYTHON_USEDEP}]
|
||||
dev-python/sphinx-argparse[${PYTHON_USEDEP}]
|
||||
dev-python/sphinxcontrib-autoprogram[${PYTHON_USEDEP}]
|
||||
')
|
||||
build-manual? (
|
||||
app-text/doxygen
|
||||
$(python_gen_cond_dep '
|
||||
dev-python/sphinx[${PYTHON_USEDEP}]
|
||||
dev-python/sphinx-copybutton[${PYTHON_USEDEP}]
|
||||
dev-python/sphinx-inline-tabs[${PYTHON_USEDEP}]
|
||||
dev-python/sphinx-argparse[${PYTHON_USEDEP}]
|
||||
dev-python/sphinxcontrib-autoprogram[${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 )
|
||||
opencl? ( single-precision )
|
||||
cuda? ( !opencl )
|
||||
clang-cuda? ( clang cuda )
|
||||
mkl? ( !blas !fftw !lapack )
|
||||
${PYTHON_REQUIRED_USE}"
|
||||
|
||||
DOCS=( AUTHORS README )
|
||||
|
||||
RESTRICT="!test? ( test )"
|
||||
|
||||
if [[ ${PV} != *9999 ]]; then
|
||||
S="${WORKDIR}/${PN}-${PV/_/-}"
|
||||
fi
|
||||
|
||||
pkg_pretend() {
|
||||
[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
|
||||
}
|
||||
|
||||
pkg_setup() {
|
||||
[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
|
||||
python-single-r1_pkg_setup
|
||||
}
|
||||
|
||||
src_unpack() {
|
||||
if [[ ${PV} != *9999 ]]; then
|
||||
default
|
||||
else
|
||||
git-r3_src_unpack
|
||||
if use test; then
|
||||
EGIT_REPO_URI="https://gitlab.com/gromacs/gromacs-regressiontests.git" \
|
||||
EGIT_BRANCH="${EGIT_BRANCH}" \
|
||||
EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\
|
||||
git-r3_src_unpack
|
||||
fi
|
||||
fi
|
||||
}
|
||||
|
||||
src_prepare() {
|
||||
#notes/todos
|
||||
# -on apple: there is framework support
|
||||
|
||||
xdg_environment_reset #591952
|
||||
|
||||
# we can use clang as default
|
||||
if use clang && ! tc-is-clang ; then
|
||||
export CC=${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
|
||||
|
||||
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"
|
||||
local nnpot="OFF"
|
||||
|
||||
if use nnpot; then
|
||||
nnpot="TORCH"
|
||||
fi
|
||||
|
||||
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)
|
||||
[[ ${CHOST} = *-darwin* ]] && \
|
||||
extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF"
|
||||
|
||||
if use fftw; then
|
||||
fft_opts=( -DGMX_FFT_LIBRARY=fftw3 )
|
||||
elif use mkl; then
|
||||
local bits=$(get_libdir)
|
||||
fft_opts=( -DGMX_FFT_LIBRARY=mkl
|
||||
-DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)"
|
||||
-DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)"
|
||||
)
|
||||
else
|
||||
fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
|
||||
fi
|
||||
|
||||
mycmakeargs_pre+=(
|
||||
"${fft_opts[@]}"
|
||||
"${lmfit_opts[@]}"
|
||||
-DGMX_USE_LMFIT=EXTERNAL
|
||||
-DGMX_USE_MUPARSER=EXTERNAL
|
||||
-DGMX_EXTERNAL_BLAS=$(usex blas)
|
||||
-DGMX_EXTERNAL_LAPACK=$(usex lapack)
|
||||
-DGMX_OPENMP=$(usex openmp)
|
||||
-DGMX_COOL_QUOTES=$(usex offensive)
|
||||
-DGMX_USE_TNG=$(usex tng)
|
||||
-DGMX_BUILD_MANUAL=$(usex build-manual)
|
||||
-DGMX_USE_HDF5=$(usex hdf5)
|
||||
-DGMX_HWLOC=$(usex hwloc)
|
||||
-DGMX_DEFAULT_SUFFIX=off
|
||||
-DGMX_BUILD_HELP=$(usex doc)
|
||||
-DGMX_SIMD="$acce"
|
||||
-DGMX_NNPOT="$nnpot"
|
||||
-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" )
|
||||
[[ ${x} = "float" ]] && use clang-cuda && gpu=( "-DGMX_GPU=CUDA" "-DGMX_CLANG_CUDA=ON" )
|
||||
use opencl && gpu=( "-DGMX_GPU=OPENCL" )
|
||||
local mycmakeargs=(
|
||||
${mycmakeargs_pre[@]} ${p}
|
||||
-DGMX_MPI=$(usex mpi)
|
||||
-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
|
||||
done
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
# fix sandbox violation bug #965866
|
||||
addwrite /proc/mtrr
|
||||
for x in ${GMX_DIRS}; do
|
||||
einfo "Compiling for ${x} precision"
|
||||
BUILD_DIR="${WORKDIR}/${P}_${x}"\
|
||||
cmake_src_compile
|
||||
BUILD_DIR="${WORKDIR}/${P}_${x}"\
|
||||
cmake_src_compile man
|
||||
if use python; then
|
||||
BUILD_DIR="${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
|
||||
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-${PV}.pdf"
|
||||
fi
|
||||
fi
|
||||
done
|
||||
|
||||
if use tng; then
|
||||
insinto /usr/include/tng
|
||||
doins src/external/tng_io/include/tng/*h
|
||||
fi
|
||||
# drop unneeded stuff
|
||||
rm "${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 gromacs related papers from list:"
|
||||
einfo "https://www.gromacs.org/articles.html"
|
||||
einfo
|
||||
readme.gentoo_print_elog
|
||||
}
|
||||
@@ -290,6 +290,8 @@ src_configure() {
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
# fix sandbox violation bug #965866
|
||||
addwrite /proc/mtrr
|
||||
for x in ${GMX_DIRS}; do
|
||||
einfo "Compiling for ${x} precision"
|
||||
BUILD_DIR="${WORKDIR}/${P}_${x}"\
|
||||
|
||||
Reference in New Issue
Block a user