commit: 191813acbf6a39cb774ed1cefe8cc77768d8ba91
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Fri Oct 18 06:03:18 2024 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Fri Oct 18 06:03:18 2024 +0000
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=191813ac
sci-chemistry/gromacs: add 2024.3
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>
sci-chemistry/gromacs/Manifest | 3 +
sci-chemistry/gromacs/gromacs-2024.3.ebuild | 335 ++++++++++++++++++++++++++++
2 files changed, 338 insertions(+)
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index c351014753e5..fc5b67c028f3 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -4,6 +4,7 @@ DIST gromacs-2022.6.tar.gz 40330705 BLAKE2B
fdafbd5b2a92d6022dec3e79e961fef220f1
DIST gromacs-2023.5.tar.gz 42079310 BLAKE2B
e50dbe76396230f4a886280bdebcf7b131506679240e77d2a2263c3b5dbfe7ef754c4265fc04e9acad7932c7691de7f694cc23140a25d0d5be649a4120f45b0c
SHA512
f3a34cf0d379d6d4964d7494af6c6617c0c092293ea38a3a248af2dd2a90cae04696d52e68126176065efc480977942b00efa441028e526e1555c7e84551fc0c
DIST gromacs-2024.1.tar.gz 42324773 BLAKE2B
6600c802c39bf7c36d8e388ced202504dcceb3ec018d5f48af4f55e43dd170157a9b6335ce1b20a73623d05a391787936c2ab6ee48ab031d17078256eb7153c5
SHA512
fea88fac28ec142201eec1cea984eabd9db43346254ac555954a13fdbae5a5b00281a17efc8dba8ab0ac42794e3cce41b314c5cb36fb4292a1c6d2668b2ba192
DIST gromacs-2024.2.tar.gz 42367929 BLAKE2B
3ffdbc075c3b92d1200376b45b0599eafc15454830f0a5b1c1e250a50d8fcd16a6a904c5f04979328b1afc89e6c77b15df44d9c240425507bafe0689107bf9a0
SHA512
aa6c0ae3849d6e58ae43ffef6ef90d06f62e53ab70047c643c90e9f3ac7305c2d52bb5c9da02b174a6244e8a6adfb6d205d1c9d22312709a1b358923f5d10741
+DIST gromacs-2024.3.tar.gz 42373103 BLAKE2B
f45af72ecdf119b423d98b84818eaca1aa2e3f43eaf1aff7435de2a5891079a880f19a654627ee2f43e3a38c9dcfa0638bc6eb6da201b3c9ce89b2dc32fc683b
SHA512
13f23e581c2b63f6262e8359e7bed6a1a5f3164047ea38d2b6a44bcd2b20b61332705167435fe2ad30fe6f24f8ab49b982388550cdecb49167e4156e36286d3d
DIST gromacs-2024.tar.gz 42455653 BLAKE2B
86446c5e95f9ddaf718126c409389730ee1642f36c3e0d844eb4b3a640c275e7979581365dacb57ac66daec296bbd94be6d5c0376f7255d3d3950f6759f8d69a
SHA512
d64bf3cbe579003ce37dfd3d27c68746a04360d9d5491c638f3f2bd9af2c938504b0c9710c62e85225370ddf5418e6ebc2422033e46af5eee6e4aaa53699fed7
DIST manual-2020.7.pdf 11850780 BLAKE2B
38594e87993badfbbcf47d6010a7f67d3c3426dab85e1462916b4d62be27b5764953f912cf2b71ee24877e0bfa27b3f74431da2da81b4977d58cb66b2cc795a3
SHA512
4f184f2c90e0bac01a48069cc546cd5b04fa5f543f90dd2d68c6d17be278152fd09456b6a6c5c8236f8fb85a174d6ec7a1c7b44d437b4e6fea5d0ada73cec0f6
DIST manual-2021.7.pdf 12256526 BLAKE2B
6f298d7dac142f66914bbc2ea7d6ca70c4aeafaf33ccf12336d5cec64b1f1097b5332c767bb411ccef706ec6184479a84bcf59bda21c4249d45d8ce3dea08e79
SHA512
197765accb8ab6c5f1cc94b2697ff1817e157d85fa231dfe36a85036076e04da2a8035de66aba4f46c6dd7f553176357b94c92e1da5d1dabc574c627deee5279
@@ -11,6 +12,7 @@ DIST manual-2022.6.pdf 13081140 BLAKE2B
e7ae3f23ddc076c295be2c464fe2177d6d6848d0
DIST manual-2023.5.pdf 13579081 BLAKE2B
42f687ebcdb79bfc77aabac4fd382940c23ba27da380b8eff342c2e9255a58fc11a0458220d1f71f3c13ab1cf6fdabad00ac1bad741781d0b787899165bea2cc
SHA512
0661f166f7a8dc24b4244c0139f366832ddfc1298129df2a6e29800b5d1567318781ab547bc7e9ee54de7a62abba4996f8e3010c91d6917c248117e5711d7dbb
DIST manual-2024.1.pdf 13651959 BLAKE2B
d76e112d3d22e6638e733dec7db713aa65e16099e98935e0bfe8842966a51a04ca370e9afb62ad5b30f3adced1c67574a21445b61f3ce5a753e5d8680f87967e
SHA512
3f1aa3433095983cf7ce5c54383bc384d25d9f3b22357e0360639f619c740df37ec0c827ccc9d48b8f93e3877315ee82f740c486b231f777e1be35e44fd823fe
DIST manual-2024.2.pdf 13664758 BLAKE2B
05138a16f4173d4b9a2c855ebccb021ca52d6d556f93a4d1536aaa687edcfd887c20a86a36cbafc245566e6de3bf4a940d082fe1d88bbab16df9d7d6e59fa8a0
SHA512
1c5691cbbd416142ed92124d543c8a60afbef78d82b303aec773f0a930c22f97f492250610090e42497bacdff5cb007ccdc18e62f98e3d8c63359d2c7810624c
+DIST manual-2024.3.pdf 13676383 BLAKE2B
fa5b310ee8977c525781492c70a18d40f8842f5fa43831ad0283c033f39968ba98e74ea618a4a9c25d88c3ed694071327220617b17f316ba2f29777c3edc95ca
SHA512
8dd09913b89213a6673a5f5e3462fb963d1f30d68e0d58b846b7e2cf2f73baacb14fabab6591b680849607f4ca617cf288899729939b2c32021b4ee5ba06835f
DIST manual-2024.pdf 13644437 BLAKE2B
19d547686d5c5be5e1236aba648e8afb174b281802ab76e020466953ab5d2dd98701f21eb4736cb449b61960b5b7aadce6711b2b0309a41dd1997d7383bce09e
SHA512
b00048651f1f81f9024ba5c4c02ad66d2b07eb7b816f0489568fb64859cac515b885a5cb4640c8b5bd7c3620655a7ebc5fc2e4e4cbb8e952ffb0c9b5815ae661
DIST regressiontests-2020.7.tar.gz 48541487 BLAKE2B
255608b52158c6c01e7c7c4dcf075128ecf22b2f26d32e8c203de8a4bc69c60ec95f49cf8ccd64abc3073c5e8dca9d6b01daed9dfb8f67bce2dd068ed01acd05
SHA512
2458582f94f3c9f4e1454824ce3940b4f5b6cb2151d06846c42e7a9448296fd2a6df4f53be9624e0d3317d2b59f89bb5348eb8b2970d7b46ac22ca989ef3458a
DIST regressiontests-2021.7.tar.gz 48537500 BLAKE2B
b0c97fa652cb9b972c50f29822f530fcaa2ec9acb6d6442114fc6446c54aade5eb1bfa153c69a7e8bf64b66e8b041d7f8e0d51e7f7b0516f9e03f3d9ad626193
SHA512
7cbead90aa6d62346dcf7c2249c3cfa179884b987a749624444d2f59d93e0322f7721143bf6eb44d26102635dc70a73546ef82d4647558b6320bfdd459074017
@@ -18,4 +20,5 @@ DIST regressiontests-2022.6.tar.gz 48615697 BLAKE2B
566adafbc36d3c1faae322fca9cf
DIST regressiontests-2023.5.tar.gz 48619605 BLAKE2B
f2549a34750c6866f054614a00a3360a09b82306e6bd5e5b848e18cdd3a3fabaac6203c5ca734901019403225dd47e0d662838abe9a1db7d07662f1c745b8e4f
SHA512
3ccaf9db7dfba641a5e98ebff3d735cae3f679926aba443ffedec20dd6c85e67f0e9711ebad5dfa8105122d5411f5de6ded1802a7da4ddf0599657832c8c597a
DIST regressiontests-2024.1.tar.gz 48136131 BLAKE2B
600b2d11916152b1a29db5b67de61752137e507d5b3634325c034b3ae16c96ca039762f74fe961912b728592d6940bb0aa1f409cc58b0b0d18e616c429e680c4
SHA512
1649a6a42be2887b4d494733d5a969df735904fba39f2532969435d99f8fc900e9234d3d0f2a34a90bc0961716c335bbbe322566d14974a9d8fb50932f6a36b0
DIST regressiontests-2024.2.tar.gz 48131919 BLAKE2B
b77592a4433df58890b343466311f21cdc3112cac5397b072666aa1fe3552f6db8ab9fa3e039961b83544c84652e739a0459a65f1e52541cbb67a4a8b27e41e7
SHA512
9fab0e0a5ca1505bf1e9ba0cf68be88a5c1a8cbd7ebe922b3a73f08766dad556ca96fab88d423ebc64715e9d6a6bb49e66dc0ce5a48275d71764878e1944b209
+DIST regressiontests-2024.3.tar.gz 32776961 BLAKE2B
6a74977a396f8e82f7aba7a384cc840275b86d470597a4bbb93e97f1c13cd8fcf6d86ab26bdd4a89464b863954c9ed7dbd49af095e821573845f7bda43c2b90b
SHA512
1c4afbbca82c9b9ad371713ef5e7e093ca766f25f6fbda55c79ea1aecb2f0a06bdb042d3c8a86e3d9bf9e8b8091244827dbff544f66037ffa56b0bcb341a9d2c
DIST regressiontests-2024.tar.gz 48142685 BLAKE2B
e24c29c2b534f2fe42e4abc122578ba618279f3182f83be604516e6ee2a34ff037b2604b4cda7a9b7e2ea9fce0a386b3efb7c8aa0cac378d6d8c1595be884c76
SHA512
6c4a847c379603590f618a4da7c691b51bbe180ca9dc59abf885ef8599e1b66758171eb05b7d7709d968f559b209c2fa4cfec8f15cc5d072fafe952567002c2e
diff --git a/sci-chemistry/gromacs/gromacs-2024.3.ebuild
b/sci-chemistry/gromacs/gromacs-2024.3.ebuild
new file mode 100644
index 000000000000..33e343e23e7c
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-2024.3.ebuild
@@ -0,0 +1,335 @@
+# Copyright 1999-2024 Gentoo Authors
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI=8
+
+CMAKE_MAKEFILE_GENERATOR="ninja"
+
+PYTHON_COMPAT=( python3_{10..12} )
+
+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
+ "
+ [[ ${PV} = 9999 ]] && EGIT_BRANCH="master" ||
EGIT_BRANCH="release-${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 ~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 +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-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"
+
+ 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/articles.html";
+ einfo
+ readme.gentoo_print_elog
+}
