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# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
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LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
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| 25 |
25 |
SLOT="0/${PV}"
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| 26 |
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IUSE="X blas cuda +doc double-precision +fftw +hwloc lapack mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
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IUSE="X blas cuda +doc double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
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27 |
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| 28 |
28 |
CDEPEND="
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| 29 |
29 |
X? (
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| ... | ... | |
| 32 |
32 |
x11-libs/libICE
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| 33 |
33 |
)
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| 34 |
34 |
blas? ( virtual/blas )
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| 35 |
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cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= )
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cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14:= )
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opencl? ( virtual/opencl )
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| 37 |
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fftw? ( sci-libs/fftw:3.0= )
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| 38 |
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hwloc? ( <sys-apps/hwloc-2:= )
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38 |
hwloc? ( sys-apps/hwloc:= )
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| 39 |
39 |
lapack? ( virtual/lapack )
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40 |
lmfit? ( sci-libs/lmfit:= )
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| 40 |
41 |
mkl? ( sci-libs/mkl )
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| 41 |
42 |
mpi? ( virtual/mpi )
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43 |
${PYTHON_DEPS}
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| 42 |
44 |
"
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| 43 |
45 |
BDEPEND="${CDEPEND}
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| 44 |
46 |
virtual/pkgconfig
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| ... | ... | |
| 50 |
52 |
cuda? ( single-precision )
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| 51 |
53 |
opencl? ( single-precision )
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| 52 |
54 |
cuda? ( !opencl )
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| 53 |
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mkl? ( !blas !fftw !lapack )"
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55 |
mkl? ( !blas !fftw !lapack )
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|
56 |
${PYTHON_REQUIRED_USE}"
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| 54 |
57 |
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| 55 |
58 |
DOCS=( AUTHORS README )
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| 56 |
59 |
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| ... | ... | |
| 58 |
61 |
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| 59 |
62 |
S="${WORKDIR}/${PN}-${PV/_/-}"
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| 60 |
63 |
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|
64 |
PATCHES=( "${FILESDIR}/${P}-missing-include.patch" )
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|
65 |
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| 61 |
66 |
pkg_pretend() {
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| 62 |
67 |
[[ ${MERGE_TYPE} != binary ]] && use openmp && tc-check-openmp
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| 63 |
68 |
}
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| ... | ... | |
| 117 |
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fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
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| 118 |
123 |
fi
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| 119 |
124 |
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|
125 |
if use lmfit; then
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|
126 |
local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
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|
127 |
else
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|
128 |
local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
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|
129 |
fi
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|
130 |
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| 120 |
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mycmakeargs_pre+=(
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| 121 |
132 |
"${fft_opts[@]}"
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|
133 |
"${lmfit_opts[@]}"
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| 122 |
134 |
-DGMX_X11=$(usex X)
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| 123 |
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-DGMX_EXTERNAL_BLAS=$(usex blas)
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| 124 |
136 |
-DGMX_EXTERNAL_LAPACK=$(usex lapack)
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| ... | ... | |
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-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
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| 132 |
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-DBUILD_TESTING=$(usex test)
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| 133 |
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-DGMX_BUILD_UNITTESTS=$(usex test)
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|
146 |
-DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
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| 134 |
147 |
${extra}
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| 135 |
148 |
)
|
| 136 |
149 |
|
| ... | ... | |
| 151 |
164 |
${mycmakeargs_pre[@]} ${p}
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| 152 |
165 |
-DGMX_MPI=OFF
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| 153 |
166 |
-DGMX_THREAD_MPI=$(usex threads)
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|
167 |
-DGMXAPI=$(usex gmxapi)
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| 154 |
168 |
"${opencl[@]}"
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| 155 |
169 |
"${cuda[@]}"
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| 156 |
170 |
"$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
|
| ... | ... | |
| 167 |
181 |
-DGMX_THREAD_MPI=OFF
|
| 168 |
182 |
-DGMX_MPI=ON
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| 169 |
183 |
-DGMX_OPENMM=OFF
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|
184 |
-DGMXAPI=OFF
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|
185 |
"${opencl[@]}"
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|
186 |
"${cuda[@]}"
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| 170 |
187 |
-DGMX_BUILD_MDRUN_ONLY=ON
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| 171 |
188 |
-DBUILD_SHARED_LIBS=OFF
|
| 172 |
189 |
-DGMX_BUILD_MANUAL=OFF
|
| 173 |
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"${opencl[@]}"
|
| 174 |
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"${cuda[@]}"
|
| 175 |
190 |
-DGMX_BINARY_SUFFIX="_mpi${suffix}"
|
| 176 |
191 |
-DGMX_LIBS_SUFFIX="_mpi${suffix}"
|
| 177 |
192 |
)
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