| 1 |
commit: 5a8b951a99b5d88c68c3bcfff07f8062cfc01055 |
| 2 |
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
| 3 |
AuthorDate: Tue Feb 8 12:27:13 2022 +0000 |
| 4 |
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
| 5 |
CommitDate: Tue Feb 8 12:28:10 2022 +0000 |
| 6 |
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=5a8b951a |
| 7 |
|
| 8 |
sci-chemistry/gromacs: there no mdrun_only builds with gromacs 2022 |
| 9 |
|
| 10 |
Package-Manager: Portage-3.0.30, Repoman-3.0.3 |
| 11 |
Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org> |
| 12 |
|
| 13 |
sci-chemistry/gromacs/gromacs-2022.9999.ebuild | 36 +++----------------------- |
| 14 |
sci-chemistry/gromacs/gromacs-2022_rc1.ebuild | 32 ++--------------------- |
| 15 |
sci-chemistry/gromacs/gromacs-9999.ebuild | 36 +++----------------------- |
| 16 |
3 files changed, 10 insertions(+), 94 deletions(-) |
| 17 |
|
| 18 |
diff --git a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild |
| 19 |
index 8b7107ecad96..65c3ef90d719 100644 |
| 20 |
--- a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild |
| 21 |
+++ b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild |
| 22 |
@@ -1,11 +1,11 @@ |
| 23 |
-# Copyright 1999-2021 Gentoo Authors |
| 24 |
+# Copyright 1999-2022 Gentoo Authors |
| 25 |
# Distributed under the terms of the GNU General Public License v2 |
| 26 |
|
| 27 |
EAPI=8 |
| 28 |
|
| 29 |
CMAKE_MAKEFILE_GENERATOR="ninja" |
| 30 |
|
| 31 |
-PYTHON_COMPAT=( python3_{8,9,10} ) |
| 32 |
+PYTHON_COMPAT=( python3_{8..10} ) |
| 33 |
|
| 34 |
DISTUTILS_USE_SETUPTOOLS=no |
| 35 |
DISTUTILS_SINGLE_IMPL=1 |
| 36 |
@@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi |
| 37 |
|
| 38 |
CDEPEND=" |
| 39 |
blas? ( virtual/blas ) |
| 40 |
- cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] ) |
| 41 |
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) |
| 42 |
opencl? ( virtual/opencl ) |
| 43 |
fftw? ( sci-libs/fftw:3.0= ) |
| 44 |
hwloc? ( sys-apps/hwloc:= ) |
| 45 |
@@ -51,7 +51,6 @@ CDEPEND=" |
| 46 |
sci-libs/lmfit:= |
| 47 |
>=dev-cpp/muParser-2.3:= |
| 48 |
${PYTHON_DEPS} |
| 49 |
- !sci-chemistry/gmxapi |
| 50 |
" |
| 51 |
BDEPEND="${CDEPEND} |
| 52 |
virtual/pkgconfig |
| 53 |
@@ -235,7 +234,7 @@ src_configure() { |
| 54 |
use opencl && gpu=( "-DGMX_GPU=OPENCL" ) |
| 55 |
mycmakeargs=( |
| 56 |
${mycmakeargs_pre[@]} ${p} |
| 57 |
- -DGMX_MPI=OFF |
| 58 |
+ -DGMX_MPI=$(usex mpi) |
| 59 |
-DGMX_THREAD_MPI=$(usex threads) |
| 60 |
-DGMXAPI=$(usex gmxapi) |
| 61 |
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) |
| 62 |
@@ -248,25 +247,6 @@ src_configure() { |
| 63 |
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure |
| 64 |
[[ ${CHOST} != *-darwin* ]] || \ |
| 65 |
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die |
| 66 |
- use mpi || continue |
| 67 |
- einfo "Configuring for ${x} precision with mpi" |
| 68 |
- mycmakeargs=( |
| 69 |
- ${mycmakeargs_pre[@]} ${p} |
| 70 |
- -DGMX_THREAD_MPI=OFF |
| 71 |
- -DGMX_MPI=ON |
| 72 |
- -DGMX_OPENMM=OFF |
| 73 |
- -DGMXAPI=OFF |
| 74 |
- "${opencl[@]}" |
| 75 |
- "${cuda[@]}" |
| 76 |
- -DGMX_BUILD_MDRUN_ONLY=ON |
| 77 |
- -DBUILD_SHARED_LIBS=OFF |
| 78 |
- -DGMX_BUILD_MANUAL=OFF |
| 79 |
- -DGMX_BINARY_SUFFIX="_mpi${suffix}" |
| 80 |
- -DGMX_LIBS_SUFFIX="_mpi${suffix}" |
| 81 |
- ) |
| 82 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure |
| 83 |
- [[ ${CHOST} != *-darwin* ]] || \ |
| 84 |
- sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die |
| 85 |
done |
| 86 |
} |
| 87 |
|
| 88 |
@@ -286,10 +266,6 @@ src_compile() { |
| 89 |
BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 90 |
cmake_src_compile manual |
| 91 |
fi |
| 92 |
- use mpi || continue |
| 93 |
- einfo "Compiling for ${x} precision with mpi" |
| 94 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ |
| 95 |
- cmake_src_compile |
| 96 |
done |
| 97 |
} |
| 98 |
|
| 99 |
@@ -317,10 +293,6 @@ src_install() { |
| 100 |
newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf" |
| 101 |
fi |
| 102 |
fi |
| 103 |
- |
| 104 |
- use mpi || continue |
| 105 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ |
| 106 |
- cmake_src_install |
| 107 |
done |
| 108 |
|
| 109 |
if use tng; then |
| 110 |
|
| 111 |
diff --git a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild b/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild |
| 112 |
index 4077cbb9e4d1..65c3ef90d719 100644 |
| 113 |
--- a/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild |
| 114 |
+++ b/sci-chemistry/gromacs/gromacs-2022_rc1.ebuild |
| 115 |
@@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi |
| 116 |
|
| 117 |
CDEPEND=" |
| 118 |
blas? ( virtual/blas ) |
| 119 |
- cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] ) |
| 120 |
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) |
| 121 |
opencl? ( virtual/opencl ) |
| 122 |
fftw? ( sci-libs/fftw:3.0= ) |
| 123 |
hwloc? ( sys-apps/hwloc:= ) |
| 124 |
@@ -51,7 +51,6 @@ CDEPEND=" |
| 125 |
sci-libs/lmfit:= |
| 126 |
>=dev-cpp/muParser-2.3:= |
| 127 |
${PYTHON_DEPS} |
| 128 |
- !sci-chemistry/gmxapi |
| 129 |
" |
| 130 |
BDEPEND="${CDEPEND} |
| 131 |
virtual/pkgconfig |
| 132 |
@@ -235,7 +234,7 @@ src_configure() { |
| 133 |
use opencl && gpu=( "-DGMX_GPU=OPENCL" ) |
| 134 |
mycmakeargs=( |
| 135 |
${mycmakeargs_pre[@]} ${p} |
| 136 |
- -DGMX_MPI=OFF |
| 137 |
+ -DGMX_MPI=$(usex mpi) |
| 138 |
-DGMX_THREAD_MPI=$(usex threads) |
| 139 |
-DGMXAPI=$(usex gmxapi) |
| 140 |
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) |
| 141 |
@@ -248,25 +247,6 @@ src_configure() { |
| 142 |
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure |
| 143 |
[[ ${CHOST} != *-darwin* ]] || \ |
| 144 |
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die |
| 145 |
- use mpi || continue |
| 146 |
- einfo "Configuring for ${x} precision with mpi" |
| 147 |
- mycmakeargs=( |
| 148 |
- ${mycmakeargs_pre[@]} ${p} |
| 149 |
- -DGMX_THREAD_MPI=OFF |
| 150 |
- -DGMX_MPI=ON |
| 151 |
- -DGMX_OPENMM=OFF |
| 152 |
- -DGMXAPI=OFF |
| 153 |
- "${opencl[@]}" |
| 154 |
- "${cuda[@]}" |
| 155 |
- -DGMX_BUILD_MDRUN_ONLY=ON |
| 156 |
- -DBUILD_SHARED_LIBS=OFF |
| 157 |
- -DGMX_BUILD_MANUAL=OFF |
| 158 |
- -DGMX_BINARY_SUFFIX="_mpi${suffix}" |
| 159 |
- -DGMX_LIBS_SUFFIX="_mpi${suffix}" |
| 160 |
- ) |
| 161 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure |
| 162 |
- [[ ${CHOST} != *-darwin* ]] || \ |
| 163 |
- sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die |
| 164 |
done |
| 165 |
} |
| 166 |
|
| 167 |
@@ -286,10 +266,6 @@ src_compile() { |
| 168 |
BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 169 |
cmake_src_compile manual |
| 170 |
fi |
| 171 |
- use mpi || continue |
| 172 |
- einfo "Compiling for ${x} precision with mpi" |
| 173 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ |
| 174 |
- cmake_src_compile |
| 175 |
done |
| 176 |
} |
| 177 |
|
| 178 |
@@ -317,10 +293,6 @@ src_install() { |
| 179 |
newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf" |
| 180 |
fi |
| 181 |
fi |
| 182 |
- |
| 183 |
- use mpi || continue |
| 184 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ |
| 185 |
- cmake_src_install |
| 186 |
done |
| 187 |
|
| 188 |
if use tng; then |
| 189 |
|
| 190 |
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild |
| 191 |
index 8b7107ecad96..65c3ef90d719 100644 |
| 192 |
--- a/sci-chemistry/gromacs/gromacs-9999.ebuild |
| 193 |
+++ b/sci-chemistry/gromacs/gromacs-9999.ebuild |
| 194 |
@@ -1,11 +1,11 @@ |
| 195 |
-# Copyright 1999-2021 Gentoo Authors |
| 196 |
+# Copyright 1999-2022 Gentoo Authors |
| 197 |
# Distributed under the terms of the GNU General Public License v2 |
| 198 |
|
| 199 |
EAPI=8 |
| 200 |
|
| 201 |
CMAKE_MAKEFILE_GENERATOR="ninja" |
| 202 |
|
| 203 |
-PYTHON_COMPAT=( python3_{8,9,10} ) |
| 204 |
+PYTHON_COMPAT=( python3_{8..10} ) |
| 205 |
|
| 206 |
DISTUTILS_USE_SETUPTOOLS=no |
| 207 |
DISTUTILS_SINGLE_IMPL=1 |
| 208 |
@@ -41,7 +41,7 @@ IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi |
| 209 |
|
| 210 |
CDEPEND=" |
| 211 |
blas? ( virtual/blas ) |
| 212 |
- cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14[profiler] ) |
| 213 |
+ cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) |
| 214 |
opencl? ( virtual/opencl ) |
| 215 |
fftw? ( sci-libs/fftw:3.0= ) |
| 216 |
hwloc? ( sys-apps/hwloc:= ) |
| 217 |
@@ -51,7 +51,6 @@ CDEPEND=" |
| 218 |
sci-libs/lmfit:= |
| 219 |
>=dev-cpp/muParser-2.3:= |
| 220 |
${PYTHON_DEPS} |
| 221 |
- !sci-chemistry/gmxapi |
| 222 |
" |
| 223 |
BDEPEND="${CDEPEND} |
| 224 |
virtual/pkgconfig |
| 225 |
@@ -235,7 +234,7 @@ src_configure() { |
| 226 |
use opencl && gpu=( "-DGMX_GPU=OPENCL" ) |
| 227 |
mycmakeargs=( |
| 228 |
${mycmakeargs_pre[@]} ${p} |
| 229 |
- -DGMX_MPI=OFF |
| 230 |
+ -DGMX_MPI=$(usex mpi) |
| 231 |
-DGMX_THREAD_MPI=$(usex threads) |
| 232 |
-DGMXAPI=$(usex gmxapi) |
| 233 |
-DGMX_INSTALL_LEGACY_API=$(usex gmxapi-legacy) |
| 234 |
@@ -248,25 +247,6 @@ src_configure() { |
| 235 |
BUILD_DIR="${WORKDIR}/${P}_${x}" cmake_src_configure |
| 236 |
[[ ${CHOST} != *-darwin* ]] || \ |
| 237 |
sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die |
| 238 |
- use mpi || continue |
| 239 |
- einfo "Configuring for ${x} precision with mpi" |
| 240 |
- mycmakeargs=( |
| 241 |
- ${mycmakeargs_pre[@]} ${p} |
| 242 |
- -DGMX_THREAD_MPI=OFF |
| 243 |
- -DGMX_MPI=ON |
| 244 |
- -DGMX_OPENMM=OFF |
| 245 |
- -DGMXAPI=OFF |
| 246 |
- "${opencl[@]}" |
| 247 |
- "${cuda[@]}" |
| 248 |
- -DGMX_BUILD_MDRUN_ONLY=ON |
| 249 |
- -DBUILD_SHARED_LIBS=OFF |
| 250 |
- -DGMX_BUILD_MANUAL=OFF |
| 251 |
- -DGMX_BINARY_SUFFIX="_mpi${suffix}" |
| 252 |
- -DGMX_LIBS_SUFFIX="_mpi${suffix}" |
| 253 |
- ) |
| 254 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake_src_configure |
| 255 |
- [[ ${CHOST} != *-darwin* ]] || \ |
| 256 |
- sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die |
| 257 |
done |
| 258 |
} |
| 259 |
|
| 260 |
@@ -286,10 +266,6 @@ src_compile() { |
| 261 |
BUILD_DIR="${WORKDIR}/${P}_${x}"\ |
| 262 |
cmake_src_compile manual |
| 263 |
fi |
| 264 |
- use mpi || continue |
| 265 |
- einfo "Compiling for ${x} precision with mpi" |
| 266 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ |
| 267 |
- cmake_src_compile |
| 268 |
done |
| 269 |
} |
| 270 |
|
| 271 |
@@ -317,10 +293,6 @@ src_install() { |
| 272 |
newdoc "${DISTDIR}/manual-${PV}.pdf" "${PN}-manual-${PV}.pdf" |
| 273 |
fi |
| 274 |
fi |
| 275 |
- |
| 276 |
- use mpi || continue |
| 277 |
- BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ |
| 278 |
- cmake_src_install |
| 279 |
done |
| 280 |
|
| 281 |
if use tng; then |
Archives