| 1 |
commit: 56816acaf681d541b520fcfed1cbaf112e22c91f |
| 2 |
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
| 3 |
AuthorDate: Tue Apr 16 14:04:22 2019 +0000 |
| 4 |
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
| 5 |
CommitDate: Fri Apr 19 13:26:31 2019 +0000 |
| 6 |
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=56816aca |
| 7 |
|
| 8 |
sci-chemistry/gromacs: New release |
| 9 |
|
| 10 |
Package-Manager: Portage-2.3.62, Repoman-2.3.12 |
| 11 |
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org> |
| 12 |
|
| 13 |
sci-chemistry/gromacs/Manifest | 2 + |
| 14 |
sci-chemistry/gromacs/gromacs-2019.2.ebuild | 307 ++++++++++++++++++++++++++++ |
| 15 |
2 files changed, 309 insertions(+) |
| 16 |
|
| 17 |
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest |
| 18 |
index 6ce02f1af7e..5ac0667d931 100644 |
| 19 |
--- a/sci-chemistry/gromacs/Manifest |
| 20 |
+++ b/sci-chemistry/gromacs/Manifest |
| 21 |
@@ -4,6 +4,7 @@ DIST gromacs-2018.4.tar.gz 29918276 BLAKE2B daf3f91e47bab61befee4ecd91e4885835fc |
| 22 |
DIST gromacs-2018.5.tar.gz 29911866 BLAKE2B 6f060d99ed6180ebc2c1b11d26548a8179312aaf9b356edcb8c6959a4aba5c081604a54e3d78d63dc0d8719a50a0bf5864b6b0186c280b38f59806d4e097857c SHA512 cb6c7624e6fa93c618ea0b412a3cac5f03ca07d2641231888b53501dc7de21e2b1a2d8630a9dbb065256c22a945e3d7b1c823a1b9f0fa01090e4e411eb34f4fb |
| 23 |
DIST gromacs-2018.6.tar.gz 29911431 BLAKE2B a85c20d60dcd550265fcf8591aafc804b2acb8af588e67c808cbd9d53d6dc996013d5f917a9da75960c2ca6a846447700c144b7e471f657d700df9c6fc328f55 SHA512 d62f17ef93d4265407860d4f5adee3e70dc13b94cbb0972d6cc2e17d137b4e49f582c2ff8eb2b97d7a8789841cd1cb9b86edd3f1738d87be81054c8f87587a8b |
| 24 |
DIST gromacs-2019.1.tar.gz 33435278 BLAKE2B c21c375e82c31686729bd3ea08592508f4e6ba64bb0d89781b5fde448e217f12b43c349e1d59c35b6d9697e32ab06ae304fb88632dd9fb9da71a85e4d65e8dc3 SHA512 22f6df47b2d6e569c7ea43e8a76d69afb18dd906c09a8c356b410c89204afcfe52c2f90a1f4e7fe0b6514e07a12f012763673d7f8c3276ef6bfa1fde34b1e327 |
| 25 |
+DIST gromacs-2019.2.tar.gz 33437869 BLAKE2B bebe4942688dace148856d4491b687b8e0fd2c86d7fbd9eecdb46824d316a0fc3854464ecafa79d8db92327ee8467be204b050c11f1e71132184efd812c3bf09 SHA512 da7ff24e8485774e22d1c2464fbe64675c3305ef0e21a3d17e363201031952e5d4a9b81f572d5284fb6f2596ed99daf62fe78d653387d9d714274f46bc750183 |
| 26 |
DIST gromacs-2019.tar.gz 33428725 BLAKE2B 307838a5ee1a85554d6f2ef8cd9c9dd2f3d9cacd32c534545c23483b5f3a1c7d027bfbdf224b90661cd8cd3fb85c0c99c66cbd619698245a0cb45ebd512dec5d SHA512 54b11530e8ff671461e3ae9418d991fe242957943c944798cddf6efe740eee670a562cd5201dbba68b045f4bafd3afa2dc8de27e0643c7def4e05eaf0ccb5769 |
| 27 |
DIST regressiontests-2016.5.tar.gz 67641413 BLAKE2B 4fcd30c198f3acbbabf1104c040d9a686de49536a97dbeb14732bfa0ed3cf37aa61b1b0f45393668985b993d1f1862a8985e416af819cf9793f5964f3e4f43cc SHA512 31764fd99cc4185d61de5d4443ee482c27b13533451a24aa0e4899997ce275a63685424eafacae38b1a3ffd4ce0d5ebe02a90348953b04c104f91376f0edfdff |
| 28 |
DIST regressiontests-2018.3.tar.gz 67857855 BLAKE2B acd7a05ae79d1b4eb47d0c68a3fec9ee19f028a5019f39c37a033f48cf6da2a468375180ad6ceca9ac4f685a8bead38550663a47d6427b51f84c32a5c810e5f0 SHA512 57980d49efe6dcc3b3d14b5913a30c68fc1de5b679ef986fec1a149c76f67139b0299c3ee2825451461294fab5f345c7ad4f42e90f8991b81aafe9c369f3ff0b |
| 29 |
@@ -11,4 +12,5 @@ DIST regressiontests-2018.4.tar.gz 67860326 BLAKE2B 0160f701a8fa14ba4f175f4fca98 |
| 30 |
DIST regressiontests-2018.5.tar.gz 67856231 BLAKE2B 3f9548a97088d552584e2115dbc25b7d54680b10bbfb732e96e064a3fc9eda1c21426875044cc664a1e2be37224209fe027310597aed45f4a033684d7552b5a0 SHA512 65134496efe04a978a4e9ce62873edcf98dc405d0fb93c82fafd0a0675465ccb662be4cb7e142c1a7a38e833e10a9ccdac5ea7ecd1bb61d3dfbdb92d78ac37b6 |
| 31 |
DIST regressiontests-2018.6.tar.gz 67854737 BLAKE2B 1f501eacdb6d052a53e7ac08bfe3d7fd052c5129a28674dc3ec87ab67ee8a64cce5357c1fb4e940c931d4ac0687da77e2600c18c115390d764d620282a626000 SHA512 8b947382b8fc8831ec913a2e300e6e1abc487049fc60bb771695fed56fd33bc3fdf24c1d865029be0266e9deaad05a552651c1a59e25a5c32184cc2c21d749ca |
| 32 |
DIST regressiontests-2019.1.tar.gz 67603769 BLAKE2B f8937fc25b72bef52239e6197b4c5834723f2c5db755cd01117c2f26ca45b926efb338b2d7d1a9e340040800902d328f25a7cefb4afdf705c402347a0d54b5a7 SHA512 d16ccc01a6c368550b6b5e431368f6aaac9247def1543831253aed45c83b9caccca19ec9d21c18ee35ce0e12a06f2a08f99ec9d90e547c4b6c784252bdf727a1 |
| 33 |
+DIST regressiontests-2019.2.tar.gz 67643003 BLAKE2B 4178de5d62f194a81f97e442c10f123dc59c5e63f2078f7f07135709f3f6e530e0d237bf40264b285c084519d5ace75dfcbcddc16dc740c4f17233dc33542e45 SHA512 c1f25bc770d3f0a873c887d5563c1cd88179e81211b70ce6f5015696e6fa0b6931a8da7a449f2b223f3105b9e2e7eca67248e96fbfc2a7fd5fb360ba616f22ff |
| 34 |
DIST regressiontests-2019.tar.gz 67597618 BLAKE2B fb950d8518cf1e28db5ebb99bdda8d269c5e43dd49a117bdaae9f00857abc7c096766fb90ff1d2d95a12a875ba2e243b707bfc81a45d07fc8b340a154cf2ad0f SHA512 081e56d052c0a0d021a8a1566f802911e261e1f2b5b2141350fe2372bcad0844042f26121167ed31a31490bd4e042068690c4905fcbc80b539686a074621fc5e |
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|
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diff --git a/sci-chemistry/gromacs/gromacs-2019.2.ebuild b/sci-chemistry/gromacs/gromacs-2019.2.ebuild |
| 37 |
new file mode 100644 |
| 38 |
index 00000000000..18717cf66cc |
| 39 |
--- /dev/null |
| 40 |
+++ b/sci-chemistry/gromacs/gromacs-2019.2.ebuild |
| 41 |
@@ -0,0 +1,307 @@ |
| 42 |
+# Copyright 1999-2019 Gentoo Authors |
| 43 |
+# Distributed under the terms of the GNU General Public License v2 |
| 44 |
+ |
| 45 |
+EAPI=6 |
| 46 |
+ |
| 47 |
+CMAKE_MAKEFILE_GENERATOR="ninja" |
| 48 |
+ |
| 49 |
+PYTHON_COMPAT=( python2_7 ) |
| 50 |
+ |
| 51 |
+inherit bash-completion-r1 cmake-utils cuda eutils multilib python-single-r1 readme.gentoo-r1 toolchain-funcs xdg-utils |
| 52 |
+ |
| 53 |
+if [[ $PV = *9999* ]]; then |
| 54 |
+ EGIT_REPO_URI="git://git.gromacs.org/gromacs.git |
| 55 |
+ https://gerrit.gromacs.org/gromacs.git |
| 56 |
+ https://github.com/gromacs/gromacs.git |
| 57 |
+ http://repo.or.cz/r/gromacs.git" |
| 58 |
+ [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" |
| 59 |
+ inherit git-r3 |
| 60 |
+else |
| 61 |
+ SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz |
| 62 |
+ test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" |
| 63 |
+ KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" |
| 64 |
+fi |
| 65 |
+ |
| 66 |
+ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" |
| 67 |
+ |
| 68 |
+DESCRIPTION="The ultimate molecular dynamics simulation package" |
| 69 |
+HOMEPAGE="http://www.gromacs.org/" |
| 70 |
+ |
| 71 |
+# see COPYING for details |
| 72 |
+# http://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING |
| 73 |
+# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib |
| 74 |
+LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" |
| 75 |
+SLOT="0/${PV}" |
| 76 |
+IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}" |
| 77 |
+ |
| 78 |
+CDEPEND=" |
| 79 |
+ X? ( |
| 80 |
+ x11-libs/libX11 |
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+ x11-libs/libSM |
| 82 |
+ x11-libs/libICE |
| 83 |
+ ) |
| 84 |
+ blas? ( virtual/blas ) |
| 85 |
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 ) |
| 86 |
+ opencl? ( virtual/opencl ) |
| 87 |
+ fftw? ( sci-libs/fftw:3.0 ) |
| 88 |
+ hwloc? ( sys-apps/hwloc ) |
| 89 |
+ lapack? ( virtual/lapack ) |
| 90 |
+ lmfit? ( sci-libs/lmfit ) |
| 91 |
+ mkl? ( sci-libs/mkl ) |
| 92 |
+ mpi? ( virtual/mpi ) |
| 93 |
+ " |
| 94 |
+DEPEND="${CDEPEND} |
| 95 |
+ virtual/pkgconfig |
| 96 |
+ doc? ( |
| 97 |
+ app-doc/doxygen |
| 98 |
+ dev-python/sphinx[${PYTHON_USEDEP}] |
| 99 |
+ media-gfx/mscgen |
| 100 |
+ dev-texlive/texlive-latex |
| 101 |
+ dev-texlive/texlive-latexextra |
| 102 |
+ media-gfx/imagemagick |
| 103 |
+ )" |
| 104 |
+RDEPEND="${CDEPEND}" |
| 105 |
+ |
| 106 |
+REQUIRED_USE=" |
| 107 |
+ || ( single-precision double-precision ) |
| 108 |
+ cuda? ( single-precision ) |
| 109 |
+ cuda? ( !opencl ) |
| 110 |
+ mkl? ( !blas !fftw !lapack )" |
| 111 |
+ |
| 112 |
+DOCS=( AUTHORS README ) |
| 113 |
+ |
| 114 |
+if [[ ${PV} != *9999 ]]; then |
| 115 |
+ S="${WORKDIR}/${PN}-${PV/_/-}" |
| 116 |
+fi |
| 117 |
+ |
| 118 |
+pkg_pretend() { |
| 119 |
+ [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" |
| 120 |
+ use openmp && ! tc-has-openmp && \ |
| 121 |
+ die "Please switch to an openmp compatible compiler" |
| 122 |
+} |
| 123 |
+ |
| 124 |
+src_unpack() { |
| 125 |
+ if [[ ${PV} != *9999 ]]; then |
| 126 |
+ default |
| 127 |
+ else |
| 128 |
+ git-r3_src_unpack |
| 129 |
+ if use test; then |
| 130 |
+ EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ |
| 131 |
+ EGIT_BRANCH="${EGIT_BRANCH}" \ |
| 132 |
+ EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\ |
| 133 |
+ git-r3_src_unpack |
| 134 |
+ fi |
| 135 |
+ fi |
| 136 |
+} |
| 137 |
+ |
| 138 |
+src_prepare() { |
| 139 |
+ #notes/todos |
| 140 |
+ # -on apple: there is framework support |
| 141 |
+ |
| 142 |
+ xdg_environment_reset #591952 |
| 143 |
+ |
| 144 |
+ cmake-utils_src_prepare |
| 145 |
+ |
| 146 |
+ use cuda && cuda_src_prepare |
| 147 |
+ |
| 148 |
+ GMX_DIRS="" |
| 149 |
+ use single-precision && GMX_DIRS+=" float" |
| 150 |
+ use double-precision && GMX_DIRS+=" double" |
| 151 |
+ |
| 152 |
+ if use test; then |
| 153 |
+ for x in ${GMX_DIRS}; do |
| 154 |
+ mkdir -p "${WORKDIR}/${P}_${x}" || die |
| 155 |
+ cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die |
| 156 |
+ done |
| 157 |
+ fi |
| 158 |
+ |
| 159 |
+ DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" |
| 160 |
+ |
| 161 |
+ # try to create policy for imagemagik |
| 162 |
+ mkdir -p ${HOME}/.config/ImageMagick |
| 163 |
+ cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF |
| 164 |
+ <?xml version="1.0" encoding="UTF-8"?> |
| 165 |
+ <!DOCTYPE policymap [ |
| 166 |
+ <!ELEMENT policymap (policy)+> |
| 167 |
+ !ATTLIST policymap xmlns CDATA #FIXED ''> |
| 168 |
+ <!ELEMENT policy EMPTY> |
| 169 |
+ <!ATTLIST policy xmlns CDATA #FIXED '' domain NMTOKEN #REQUIRED |
| 170 |
+ name NMTOKEN #IMPLIED pattern CDATA #IMPLIED rights NMTOKEN #IMPLIED |
| 171 |
+ stealth NMTOKEN #IMPLIED value CDATA #IMPLIED> |
| 172 |
+ ]> |
| 173 |
+ <policymap> |
| 174 |
+ <policy domain="coder" rights="read | write" pattern="PS" /> |
| 175 |
+ <policy domain="coder" rights="read | write" pattern="PS2" /> |
| 176 |
+ <policy domain="coder" rights="read | write" pattern="PS3" /> |
| 177 |
+ <policy domain="coder" rights="read | write" pattern="EPS" /> |
| 178 |
+ <policy domain="coder" rights="read | write" pattern="PDF" /> |
| 179 |
+ <policy domain="coder" rights="read | write" pattern="XPS" /> |
| 180 |
+ </policymap> |
| 181 |
+ EOF |
| 182 |
+} |
| 183 |
+ |
| 184 |
+src_configure() { |
| 185 |
+ local mycmakeargs_pre=( ) extra fft_opts=( ) |
| 186 |
+ |
| 187 |
+ #go from slowest to fastest acceleration |
| 188 |
+ local acce="None" |
| 189 |
+ use cpu_flags_x86_sse2 && acce="SSE2" |
| 190 |
+ use cpu_flags_x86_sse4_1 && acce="SSE4.1" |
| 191 |
+ use cpu_flags_x86_fma4 && acce="AVX_128_FMA" |
| 192 |
+ use cpu_flags_x86_avx && acce="AVX_256" |
| 193 |
+ use cpu_flags_x86_avx2 && acce="AVX2_256" |
| 194 |
+ |
| 195 |
+ #to create man pages, build tree binaries are executed (bug #398437) |
| 196 |
+ [[ ${CHOST} = *-darwin* ]] && \ |
| 197 |
+ extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" |
| 198 |
+ |
| 199 |
+ if use fftw; then |
| 200 |
+ fft_opts=( -DGMX_FFT_LIBRARY=fftw3 ) |
| 201 |
+ elif use mkl && has_version "=sci-libs/mkl-10*"; then |
| 202 |
+ fft_opts=( -DGMX_FFT_LIBRARY=mkl |
| 203 |
+ -DMKL_INCLUDE_DIR="${MKLROOT}/include" |
| 204 |
+ -DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)" |
| 205 |
+ ) |
| 206 |
+ elif use mkl; then |
| 207 |
+ local bits=$(get_libdir) |
| 208 |
+ fft_opts=( -DGMX_FFT_LIBRARY=mkl |
| 209 |
+ -DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)" |
| 210 |
+ -DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)" |
| 211 |
+ ) |
| 212 |
+ else |
| 213 |
+ fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) |
| 214 |
+ fi |
| 215 |
+ |
| 216 |
+ if use lmfit; then |
| 217 |
+ local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL ) |
| 218 |
+ else |
| 219 |
+ local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL ) |
| 220 |
+ fi |
| 221 |
+ |
| 222 |
+ mycmakeargs_pre+=( |
| 223 |
+ "${fft_opts[@]}" |
| 224 |
+ "${lmfit_opts[@]}" |
| 225 |
+ -DGMX_X11=$(usex X) |
| 226 |
+ -DGMX_EXTERNAL_BLAS=$(usex blas) |
| 227 |
+ -DGMX_EXTERNAL_LAPACK=$(usex lapack) |
| 228 |
+ -DGMX_OPENMP=$(usex openmp) |
| 229 |
+ -DGMX_COOL_QUOTES=$(usex offensive) |
| 230 |
+ -DGMX_USE_TNG=$(usex tng) |
| 231 |
+ -DGMX_BUILD_MANUAL=$(usex doc) |
| 232 |
+ -DGMX_HWLOC=$(usex hwloc) |
| 233 |
+ -DGMX_DEFAULT_SUFFIX=off |
| 234 |
+ -DGMX_SIMD="$acce" |
| 235 |
+ -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" |
| 236 |
+ -DBUILD_TESTING=$(usex test) |
| 237 |
+ -DGMX_BUILD_UNITTESTS=$(usex test) |
| 238 |
+ -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}" |
| 239 |
+ ${extra} |
| 240 |
+ ) |
| 241 |
+ |
| 242 |
+ for x in ${GMX_DIRS}; do |
| 243 |
+ einfo "Configuring for ${x} precision" |
| 244 |
+ local suffix="" |
| 245 |
+ #if we build single and double - double is suffixed |
| 246 |
+ use double-precision && use single-precision && \ |
| 247 |
+ [[ ${x} = "double" ]] && suffix="_d" |
| 248 |
+ local p |
| 249 |
+ [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" |
| 250 |
+ local cuda=( "-DGMX_GPU=OFF" ) |
| 251 |
+ [[ ${x} = "float" ]] && use cuda && \ |
| 252 |
+ cuda=( "-DGMX_GPU=ON" ) |
| 253 |
+ local opencl=( "-DGMX_USE_OPENCL=OFF" ) |
| 254 |
+ use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" ) |
| 255 |
+ mycmakeargs=( |
| 256 |
+ ${mycmakeargs_pre[@]} ${p} |
| 257 |
+ -DGMX_MPI=OFF |
| 258 |
+ -DGMX_THREAD_MPI=$(usex threads) |
| 259 |
+ -DGMXAPI=$(usex gmxapi) |
| 260 |
+ "${opencl[@]}" |
| 261 |
+ "${cuda[@]}" |
| 262 |
+ "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" |
| 263 |
+ -DGMX_BINARY_SUFFIX="${suffix}" |
| 264 |
+ -DGMX_LIBS_SUFFIX="${suffix}" |
| 265 |
+ ) |
| 266 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure |
| 267 |
+ [[ ${CHOST} != *-darwin* ]] || \ |
| 268 |
+ sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die |
| 269 |
+ use mpi || continue |
| 270 |
+ einfo "Configuring for ${x} precision with mpi" |
| 271 |
+ mycmakeargs=( |
| 272 |
+ ${mycmakeargs_pre[@]} ${p} |
| 273 |
+ -DGMX_THREAD_MPI=OFF |
| 274 |
+ -DGMX_MPI=ON ${cuda} |
| 275 |
+ -DGMX_OPENMM=OFF |
| 276 |
+ -DGMXAPI=OFF |
| 277 |
+ -DGMX_BUILD_MDRUN_ONLY=ON |
| 278 |
+ -DBUILD_SHARED_LIBS=OFF |
| 279 |
+ -DGMX_BUILD_MANUAL=OFF |
| 280 |
+ -DGMX_BINARY_SUFFIX="_mpi${suffix}" |
| 281 |
+ -DGMX_LIBS_SUFFIX="_mpi${suffix}" |
| 282 |
+ ) |
| 283 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure |
| 284 |
+ [[ ${CHOST} != *-darwin* ]] || \ |
| 285 |
+ sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die |
| 286 |
+ done |
| 287 |
+} |
| 288 |
+ |
| 289 |
+src_compile() { |
| 290 |
+ for x in ${GMX_DIRS}; do |
| 291 |
+ einfo "Compiling for ${x} precision" |
| 292 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 293 |
+ cmake-utils_src_compile |
| 294 |
+ # not 100% necessary for rel ebuilds as available from website |
| 295 |
+ if use doc; then |
| 296 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 297 |
+ cmake-utils_src_compile manual |
| 298 |
+ fi |
| 299 |
+ use mpi || continue |
| 300 |
+ einfo "Compiling for ${x} precision with mpi" |
| 301 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ |
| 302 |
+ cmake-utils_src_compile |
| 303 |
+ done |
| 304 |
+} |
| 305 |
+ |
| 306 |
+src_test() { |
| 307 |
+ for x in ${GMX_DIRS}; do |
| 308 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 309 |
+ cmake-utils_src_make check |
| 310 |
+ done |
| 311 |
+} |
| 312 |
+ |
| 313 |
+src_install() { |
| 314 |
+ for x in ${GMX_DIRS}; do |
| 315 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}" \ |
| 316 |
+ cmake-utils_src_install |
| 317 |
+ if use doc; then |
| 318 |
+ newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" |
| 319 |
+ fi |
| 320 |
+ use mpi || continue |
| 321 |
+ BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ |
| 322 |
+ cmake-utils_src_install |
| 323 |
+ done |
| 324 |
+ |
| 325 |
+ if use tng; then |
| 326 |
+ insinto /usr/include/tng |
| 327 |
+ doins src/external/tng_io/include/tng/*h |
| 328 |
+ fi |
| 329 |
+ # drop unneeded stuff |
| 330 |
+ rm "${ED}"usr/bin/GMXRC* || die |
| 331 |
+ for x in "${ED}"usr/bin/gmx-completion-*.bash ; do |
| 332 |
+ local n=${x##*/gmx-completion-} |
| 333 |
+ n="${n%.bash}" |
| 334 |
+ cat "${ED}"usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die |
| 335 |
+ newbashcomp "${T}"/"${n}" "${n}" |
| 336 |
+ done |
| 337 |
+ rm "${ED}"usr/bin/gmx-completion*.bash || die |
| 338 |
+ readme.gentoo_create_doc |
| 339 |
+} |
| 340 |
+ |
| 341 |
+pkg_postinst() { |
| 342 |
+ einfo |
| 343 |
+ einfo "Please read and cite:" |
| 344 |
+ einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). " |
| 345 |
+ einfo "https://dx.doi.org/10.1021/ct700301q" |
| 346 |
+ einfo |
| 347 |
+ readme.gentoo_print_elog |
| 348 |
+} |
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