commit: 271798ebe1576910d96885d1ffd981791d5f54f1
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Thu Jul 13 11:05:18 2023 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Thu Jul 13 11:05:18 2023 +0000
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=271798eb
sci-chemistry/gromacs: add 2023.2
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>
sci-chemistry/gromacs/Manifest | 3 +
sci-chemistry/gromacs/gromacs-2023.2.ebuild | 335 ++++++++++++++++++++++++++++
2 files changed, 338 insertions(+)
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 2e715fb4bb10..807a9d5c7481 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -6,6 +6,7 @@ DIST gromacs-2021.7.tar.gz 38028032 BLAKE2B
2dc1b15ca8692ca5cf4ad1c7a266b9e2ced0
DIST gromacs-2022.5.tar.gz 40362776 BLAKE2B
e77c96cd995fb6c8284bcf9728e2f95e265911f643c69d00cc5910c6d22ada41293a1cb74033e708957776551b253453f64dba46497d68b2f73c675e94f30ddd
SHA512
79310d6fd39a160e7bbc661a04540c9bcb89f40c133d1031ca16998ef0a67fc4a023f57950b22793f0c91b5fe47fd78cb2e7afedb50fe9251b1c920c9267344d
DIST gromacs-2022.6.tar.gz 40330705 BLAKE2B
fdafbd5b2a92d6022dec3e79e961fef220f1eba42850916e7cb70ef459a8d9c6ebc8c1bbe3c105f5b23161dd5c552ec00505d7c0036649b782cf52c311498743
SHA512
91217394f534ca8f78f73189059712e1c2cd354b658722f23768b12748f7bfaf1a5e95227c5ed1b69c1a9b72c3174e9600a712c157ea2f27156387efb823dd67
DIST gromacs-2023.1.tar.gz 41934072 BLAKE2B
6d04642ba37a8563fafc10e0be83e33aab5ce25ef43ec2c9555e84328096bbe61426558a1433b086028f3c6637a5b3ae82241e67f206c0dd0b5254f5ec27ae4c
SHA512
4bddbbc56f26487db9d35f371d65725289d1355dc4c295d32698499e05eb74e31d4db579fc1f665edb55a68b002bddacf37c0f05d3f970b1111c149990d434b1
+DIST gromacs-2023.2.tar.gz 41930578 BLAKE2B
ee115ba45711867ced4ad08cede0e87dffd7c4e7a45ff3ee0c06b2f46b0dec838e4b532e092ce3abd993e231ca7d517d9941b371fd6d9d64d581862dc67c449c
SHA512
9bc17f310e6be6fd51b7c07bde0b58e8fa15085b2c073eb7bed0db917646586dee5d7cf9b4b178e9b4cedd40d4bcd967edcc4b26debaec6f4ca94399b13b9186
DIST manual-2018.8.pdf 10025023 BLAKE2B
afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e
SHA512
b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5
DIST manual-2019.6.pdf 12702376 BLAKE2B
c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7
SHA512
dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb
DIST manual-2020.7.pdf 11850780 BLAKE2B
38594e87993badfbbcf47d6010a7f67d3c3426dab85e1462916b4d62be27b5764953f912cf2b71ee24877e0bfa27b3f74431da2da81b4977d58cb66b2cc795a3
SHA512
4f184f2c90e0bac01a48069cc546cd5b04fa5f543f90dd2d68c6d17be278152fd09456b6a6c5c8236f8fb85a174d6ec7a1c7b44d437b4e6fea5d0ada73cec0f6
@@ -14,6 +15,7 @@ DIST manual-2021.7.pdf 12256526 BLAKE2B
6f298d7dac142f66914bbc2ea7d6ca70c4aeafaf
DIST manual-2022.5.pdf 13081119 BLAKE2B
7a0ffd086d98527d42da4a22984d8351ad7861e32951e8b65c88e7d0df1559303750886ae31a7c158b4e22f616f6dd5deed9a63b0ed114bb1e0adfda9350a487
SHA512
707869ee6052f1b7f75376b0f78fcc4859035234957cc740bd770ea3bea3a591f7fc1fbc0b8526baab48eebfa506d03927df94ddc9c412c75dc2f2864574dd82
DIST manual-2022.6.pdf 13081140 BLAKE2B
e7ae3f23ddc076c295be2c464fe2177d6d6848d070ee5eba2b572e996ae08adead898ec6432b123802907f64983aa4d2e17426be8d540c48d12398a479519f9e
SHA512
4724888b3c33c4fa4a035d5fb2f8c51496f67e1ee312676510d5ba74bc3cc1571e71e84464585b87ad0133e8e736343ae382bf8f7b556633f86a99560213d271
DIST manual-2023.1.pdf 13526498 BLAKE2B
a9aabcb722954c9c83a8f5945c85e634b0b82ace8b9b077c3f2b9ff432ca71d3e2d5ca2dd52d6ce489d77d3d4ca7b41d75e5566205bb8855caa650fa2722e5ec
SHA512
b6ca6c822ac5b3cbe3c84d8fd51d3ed465268c00bb5f96e2afa557d45f9c534b0de278f33a0fdf43080c9c619344b98cd71847e17b297a789eec4c8b42dea7b2
+DIST manual-2023.2.pdf 13547562 BLAKE2B
17155c82d968003706f974e2fb513dced28987e4630c455674d4088dcb827136e2b7b66836a2bf7f9be472254c11ab4ec98cace1462e85a7a18b0f1eb1760781
SHA512
b8026422fb367bf58d6ddb727afe2f1b208c9abb4eb513d85d395a19a82a7fcf362390f4ae5718fa17b0aeb7bf2c90567f40913fdc3cfc51c63d3757ab5a4905
DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B
34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275
SHA512
3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb
DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B
1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386
SHA512
eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036
DIST regressiontests-2020.7.tar.gz 48541487 BLAKE2B
255608b52158c6c01e7c7c4dcf075128ecf22b2f26d32e8c203de8a4bc69c60ec95f49cf8ccd64abc3073c5e8dca9d6b01daed9dfb8f67bce2dd068ed01acd05
SHA512
2458582f94f3c9f4e1454824ce3940b4f5b6cb2151d06846c42e7a9448296fd2a6df4f53be9624e0d3317d2b59f89bb5348eb8b2970d7b46ac22ca989ef3458a
@@ -22,3 +24,4 @@ DIST regressiontests-2021.7.tar.gz 48537500 BLAKE2B
b0c97fa652cb9b972c50f29822f5
DIST regressiontests-2022.5.tar.gz 48615858 BLAKE2B
6655946155291eb24f76832c76e21b5c606905e94426fd057ecdaa44d74844613ba288b651f94120553ef7d7f938de345ddaac7c3738d67bdad148359b7b4500
SHA512
8dd0c8a9b30f4c047fb756dee8eee1cb667803c231fd114717e3156c5694a195dec2b57d80b50b417312949bc4cb7da90027cc98102d84fa154a93862bc69790
DIST regressiontests-2022.6.tar.gz 48615697 BLAKE2B
566adafbc36d3c1faae322fca9cf451f57245c4ceed63f90f26208025937dae0c1bbb8c372bce618f63305d0368113fecd96c7275a75d8b9c19c22a6e5aa9b96
SHA512
68aa9bedffbea37fb7703c18c3f66f607a91f16ece4bec58ced6e42a481156b2fe83760d0e40cecbdcaf87b168441b8ebde27cec30d98c89f516360ea45ddd43
DIST regressiontests-2023.1.tar.gz 48613205 BLAKE2B
b64716e08e5597676794209a0a951d2a5a46aab2b05bc1615d6f4ba666d5c81a7fe9247fc90ce8d9a5da1a9d52eea73d3d3cd4a4072a8bad66b8de0e06dfa599
SHA512
c6924ec75e456950cef0809ea9718be1bf9d85fe6e9ba5553b2df86ef604b0c7f54d41476f45cbc0ccf801ee0290a829bf4f9eb8d0773586bb8385efc5242d4d
+DIST regressiontests-2023.2.tar.gz 48621115 BLAKE2B
bc19380e7adaef5246d5620b611546fcd31e1b92129b78c6a8b9acf58bcebab8427aca1b71434b9d6f44535aeb7c2053ada941a8851435f3949aab43316ec136
SHA512
ecb275b93b72bc862c1c9f87c7c1b3abbe535c770e86c020f0f5684a60c6edeb19a193719f338d42576b9c40ec213b915f4c2b3c206dca574eccb8f9ade2c261
diff --git a/sci-chemistry/gromacs/gromacs-2023.2.ebuild
b/sci-chemistry/gromacs/gromacs-2023.2.ebuild
new file mode 100644
index 000000000000..7d65ee4958c2
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-2023.2.ebuild
@@ -0,0 +1,335 @@
+# Copyright 1999-2023 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+PYTHON_COMPAT=( python3_{9..11} )
+
+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
+ git://git.gromacs.org/gromacs.git"
+ [[ ${PV} = 9999 ]] && EGIT_BRANCH="master" ||
EGIT_BRANCH="release-${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)
+ 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="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 +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 )
+ fftw? ( sci-libs/fftw:3.0= )
+ hwloc? ( sys-apps/hwloc:= )
+ lapack? ( virtual/lapack )
+ mkl? ( sci-libs/mkl )
+ mpi? ( virtual/mpi[cxx] )
+ sci-libs/lmfit:=
+ >=dev-cpp/muParser-2.3:=
+ ${PYTHON_DEPS}
+ "
+BDEPEND="${CDEPEND}
+ virtual/pkgconfig
+ clang? ( >=sys-devel/clang-6:* )
+ build-manual? (
+ app-doc/doxygen
+ $(python_gen_cond_dep '
+ dev-python/sphinx[${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 [[ ${PV} != *9999 ]]; then
+ default
+ else
+ git-r3_src_unpack
+ if use test; then
+
EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \
+ EGIT_BRANCH="${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"
+
+ 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=$(usex build-manual)
+ -DGMX_HWLOC=$(usex hwloc)
+ -DGMX_DEFAULT_SUFFIX=off
+ -DGMX_SIMD="$acce"
+
-DGMX_VMD_PLUGIN_PATH="${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
+ 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/Gromacs_papers";
+ einfo
+ readme.gentoo_print_elog
+}
