mirror of
https://github.com/gentoo-mirror/gentoo.git
synced 2026-08-01 23:28:08 -07:00
sci-chemistry/gromacs: add 2025.2
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
This commit is contained in:
Alexey Shvetsov
@@ -2,11 +2,14 @@ DIST gromacs-2023.5.tar.gz 42079310 BLAKE2B e50dbe76396230f4a886280bdebcf7b13150
|
||||
DIST gromacs-2024.5.tar.gz 42353127 BLAKE2B c1fa6bd90390c9e13f11995ea9992902e136e15f6191ed47c9eac95384f97221533509ddd2bc4908f1d36fb790aab8a068fd1c00dd6f82e440f4719092b8ea37 SHA512 cb4f6bf4a6a53fb7ee4d8ed832d514d77d21eea3e1b86eec1bf51a4b6197a30aa8d68ca61919d7921c701af365077a9c84c12ef33d5584a1bc796b25709aa7af
|
||||
DIST gromacs-2025.0.tar.gz 44417653 BLAKE2B 9fb55c6c5c842faefe1811e8e2da558cae2564d81767da13fab9f23f674d6451700885269cd25d70caae6a7553d8b6fd885922bb74976e6bc9a7251e01ce696b SHA512 0d3b2684827f6f9223a954fa5df408c2e7fbe2e61f6aef2d9a8b6bdd614045ed08a08d3229f3203064dc0c6b747de1b36449afc2de0b7da7300199bbcc2be77f
|
||||
DIST gromacs-2025.1.tar.gz 44415202 BLAKE2B aff5ef4a1d75134573b14722007685c14f2c1195caed80ce3eaed074492aea535e290b25fc63e0479ff1ed296ffbc7985ed296b442fedb6ede8a6cbb780edeba SHA512 6affc4c36621528686e36a9f6008b82c1b552a4308a35b45e70129cb93de378f1c54473b1b8ee1a741c9ecdce963d28bc3746261f2a1a1f410733cbe0c583240
|
||||
DIST gromacs-2025.2.tar.gz 44447261 BLAKE2B 08ac9d7d0c16934c6af9f4026da49dca18676b9f0d2ced110992980bfcfda53276751300507fcf483f18235b7a134fafc55f7f5ad8229360830585963edaaa3a SHA512 72bc5b7fe7ad13190cc05619b786b576b4dd5523e7fdfdecc5be3b64843952c5a3c6d110c1503c5630522bbc71eb1615abd3c1387bf376a65bc286bf857dd209
|
||||
DIST manual-2023.5.pdf 13579081 BLAKE2B 42f687ebcdb79bfc77aabac4fd382940c23ba27da380b8eff342c2e9255a58fc11a0458220d1f71f3c13ab1cf6fdabad00ac1bad741781d0b787899165bea2cc SHA512 0661f166f7a8dc24b4244c0139f366832ddfc1298129df2a6e29800b5d1567318781ab547bc7e9ee54de7a62abba4996f8e3010c91d6917c248117e5711d7dbb
|
||||
DIST manual-2024.5.pdf 13693341 BLAKE2B b2e94b845f04201734c0a3ef834d013c2e65be53614329166d3b7e4ffcdfb71f3d25a4e8d9f852c4a7570b776532b7d0f00f9f62b76b1cd7fa8567ce22d44540 SHA512 b33a6689f965cfd867daee26b88693ab0696bb49db86e4f411030f36ce924e29f9cedbf3df51e3b02a223b91aa54394144795edb632336b8aa9eb164da8d4ded
|
||||
DIST manual-2025.0.pdf 13801499 BLAKE2B 0b7a542680b3204e345a0a28a3abb8218d1d24389f0187f0bac6106b166087448382bf31abefc4d8579928f94ba52d309810ac3e66227f44db7030fb45018b49 SHA512 e16068e3357771a40970b17e8ad81407dff9e1621c7d35bb388cf74b80e0f4e7aea7069f08fe17c34eb83517dbf095efe3a96949f30a7c214a4b5d2c09ec7f1c
|
||||
DIST manual-2025.1.pdf 13805396 BLAKE2B f625b33e9b412c8a4343c7830defe331d1cc12233b3eca4f296a814d09552f15d59dc0052938b0e6ab96af623ee942059cb86e7488411bcefea454518b604c0f SHA512 de1abb1ac66f5f0e4f9238dfa7a2f0f44b4fc565d4527d508294dcce35858da32bf1ec9fce623d2d1a9b4c851a6c45cb44ac973ba0d53e56d1a6bc3225a3e2fc
|
||||
DIST manual-2025.2.pdf 13810777 BLAKE2B 1ce1ef4619d1972a1e4212ab5684719744da821018b1d9e1e8fed9c03265ac8f1874f42d197845ab06e8c9ef45d6362da2985fa37f6c2f82816fa4dd14a18f0c SHA512 c48ad55c50f3cd8873affe6c28f187d62d8e0d06d204dd481d52f5ba459d1e38094656bf766b1f396673ab121ed011f3ebdbd5aca3ab5bd13ca14955748bcdc8
|
||||
DIST regressiontests-2023.5.tar.gz 48619605 BLAKE2B f2549a34750c6866f054614a00a3360a09b82306e6bd5e5b848e18cdd3a3fabaac6203c5ca734901019403225dd47e0d662838abe9a1db7d07662f1c745b8e4f SHA512 3ccaf9db7dfba641a5e98ebff3d735cae3f679926aba443ffedec20dd6c85e67f0e9711ebad5dfa8105122d5411f5de6ded1802a7da4ddf0599657832c8c597a
|
||||
DIST regressiontests-2024.5.tar.gz 32776573 BLAKE2B 5e397b6c601132ac96b826325bd0304d5939b87f0edaa89ba84d672a9df27351f26dbc9fde39fdb7a177be2743db93198316663a39145231741d08f3268d67cf SHA512 8594e8365f676f18f227b4d6b87fa6a1a8ceab8301302469a626380a7d29035a2cd8667b4d923b26491d3db9298d6660a9c9bde9274dfeba278dfabdb54ef424
|
||||
DIST regressiontests-2025.0.tar.gz 32653708 BLAKE2B 38d4fb66c33da1f16a8d1ed66841c9eecce900f24d8c5c7f7c26df43f35c431db9745ac1f195af7572439184a4f1d1f099f81e0a843b3ffbe6e8df0371d3bb31 SHA512 925a392926794af9067c7c385daafbd6b36b0f138d6a2354f23652b2a8f750bb9268b14d9d67579cfbacbc88543790317ec56e095bdccd9e0ed80fb9a39fd439
|
||||
DIST regressiontests-2025.1.tar.gz 32653610 BLAKE2B 8301571cc10631ffa88999c56b2a30dec0543d49515193eced776ee13e10a6efa60a618100a486002b9c6deaddc0d17abd8b611cbdc49ee4dea91f722c1b73de SHA512 e104f35f83e3afeea1b47e9f54a277330a4774962ca572a0694fda49c1e8752aa80c834786eaa3d23adeee938af1203d5eb7f06134f702e500b452f580bb4701
|
||||
DIST regressiontests-2025.2.tar.gz 32653416 BLAKE2B 03c80b5dd80d8d0ed97f7faab5b56d8d9c1416d895a26ab871b46a2588d55b97386cb0c26b29f996d8c78460971a510f59b1930219b82104ca442c6d4b32b4b0 SHA512 bf067f867fed356352e492e51ed2c6e3a2a71ce0a43a9141db806a75101c9678a7f09ba1f0e5cfb63b3af6e375ae2edd41b8f78c1b587f5884e458fe8d6fe65f
|
||||
|
||||
358
sci-chemistry/gromacs/gromacs-2025.2.ebuild
Normal file
358
sci-chemistry/gromacs/gromacs-2025.2.ebuild
Normal file
@@ -0,0 +1,358 @@
|
||||
# Copyright 1999-2025 Gentoo Authors
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=8
|
||||
|
||||
CMAKE_MAKEFILE_GENERATOR="ninja"
|
||||
|
||||
PYTHON_COMPAT=( python3_{11..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 ~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="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 +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-core/clang-runtime[openmp]
|
||||
)
|
||||
fftw? ( sci-libs/fftw:3.0= )
|
||||
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=$(usex build-manual)
|
||||
-DGMX_USE_HDF5=off
|
||||
-DGMX_HWLOC=$(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() {
|
||||
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
|
||||
}
|
||||
Reference in New Issue
Block a user