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From: Alexey Shvetsov <alexxy@g.o>
To: gentoo-commits@l.g.o
Subject: [gentoo-commits] repo/gentoo:master commit in: sci-chemistry/gromacs/
Date: Mon, 22 Oct 2018 21:29:05
Message-Id: 1540243719.cd794bcbb79b594e8056e86af835aaac6e14ee2e.alexxy@gentoo
1 commit: cd794bcbb79b594e8056e86af835aaac6e14ee2e
2 Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
3 AuthorDate: Mon Oct 22 21:28:06 2018 +0000
4 Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
5 CommitDate: Mon Oct 22 21:28:39 2018 +0000
6 URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=cd794bcb
7
8 sci-chemistry/gromacs: New beta version
9
10 Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>
11 Package-Manager: Portage-2.3.51, Repoman-2.3.11
12
13 sci-chemistry/gromacs/Manifest | 2 ++
14 ...romacs-9999.ebuild => gromacs-2019.9999.ebuild} | 26 +++++++++++---
15 ...omacs-9999.ebuild => gromacs-2019_beta1.ebuild} | 40 +++++++++++++++-------
16 sci-chemistry/gromacs/gromacs-9999.ebuild | 26 +++++++++++---
17 sci-chemistry/gromacs/metadata.xml | 2 ++
18 5 files changed, 74 insertions(+), 22 deletions(-)
19
20 diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
21 index 71ac5f61019..eafd2138713 100644
22 --- a/sci-chemistry/gromacs/Manifest
23 +++ b/sci-chemistry/gromacs/Manifest
24 @@ -1,10 +1,12 @@
25 DIST gromacs-2016.2.tar.gz 27339623 BLAKE2B c3548f4abdc4c1b09a79a3da99d7ca8060daca7307e4c5b81bd97d54adfb9621fbccf1ea7fd96c3676d6b44c20f9f4cd2168ce131799792512fad3b8b1ac0522 SHA512 f5e74bb8c126823c90d205ac0f0835e61fdd13a4550bc15aa9c972ee9b187f6451cdc90877c17276d2f889d61abb5eaa5ea1b54f7cbf3da67074146c749c1aa6
26 DIST gromacs-2016.5.tar.gz 27369491 BLAKE2B 4a8bf1ae3e298ac2e26ec476130720dc3ef00db5d999e3a45fdbfd7fbfe7e94fbc86be6ff0f2f23552769c8bc851ce49c73f6fc1ab13f372523279b93e7794d7 SHA512 9cb8ff88871aa5df0967c60ba303c03296c6fa3c215cd01b26259df7753f0014f04222078ab4b84a66a1f709997837134d5c0f74da19b78322e410010c9d9e10
27 DIST gromacs-2018.3.tar.gz 29915626 BLAKE2B 6e6eeafecdd923a25b4a2a78a8e89f793639b57ffbd63f19d133d8474302f9a381041f138a509dadb42b36e25fe508729e860efb6b0c75cdbf01d924b0a8fd83 SHA512 3c4d6eb3942d7b54d01c94c6f6f5ae706e0f5d4f9901ea11a56fde4df97b1a9112007f2cb13feea0f19f30c89f57ae80ff53a8f5203b8cdff103aa903cd0dc8f
28 +DIST gromacs-2019-beta1.tar.gz 33549950 BLAKE2B 667246f9a7cb136efca3fbda21aabe5ab0a759aa42896f8a9ddc86fafbfb1906e31fe46688c98477a5841e8fe5708b960c2a26abe754b8d793046734cd509377 SHA512 9f8bec3671f6f7421dc45cab1b5edb8ba8f2ebc34cd19ebd3d5d534be1f84135a112f49733a3f8c79e93ffc2b09c5053ae0dea31e95832a2b98acaee47f7d1af
29 DIST gromacs-5.0.4.tar.gz 26342095 BLAKE2B 27a2483e23533ad627114c0005fa0d49a311b359c31aed6378bdd768c9dda03c3b19f11d961f0bd3b82a1711737d4b7dce13cad5fc56d058dd0110fe21421ee3 SHA512 bc62b623bf71dcaa948aaf7563a3d3afa973da0702062848a20323db202e862dcee413197dacd1472866ccb40fce7709e283177b1c6c49514064f23e6c46b5ee
30 DIST gromacs-5.1.3.tar.gz 27095702 BLAKE2B b7fd8fa10e8c4f4368ac551338c59374dc35f85c9fdae5d64eec62929b8f04ea724a084959b3618cd8a151bf3e0a0c84c8f75de953722effca82a4928941ce73 SHA512 9ab26e1b2268f8d567b89b2d99d0b75b937b28edceaec56d17ca3243c76faa31255ffc0c45d762c7c693fe500b00e36ad43b80572d1d7f92dc87f9d2d98c0ba6
31 DIST regressiontests-2016.2.tar.gz 67095329 BLAKE2B fec8a663845ad67374c8a230d1590fa9e5079460198f41cee3b788aaa1c72e8ec9dcda48bc68a594f15003d11bf6617d46cc1a09c16b7a333587b43904a16ba6 SHA512 e0aceb56d1f38a7e6ab9fdaac5063fd20c5b3a162ffb6eddd0e6dc7dff9b724bfe31363493a9437e9f9d5421a534b375960fcb31e903a4901a0fa94ed8511294
32 DIST regressiontests-2016.5.tar.gz 67641413 BLAKE2B 4fcd30c198f3acbbabf1104c040d9a686de49536a97dbeb14732bfa0ed3cf37aa61b1b0f45393668985b993d1f1862a8985e416af819cf9793f5964f3e4f43cc SHA512 31764fd99cc4185d61de5d4443ee482c27b13533451a24aa0e4899997ce275a63685424eafacae38b1a3ffd4ce0d5ebe02a90348953b04c104f91376f0edfdff
33 DIST regressiontests-2018.3.tar.gz 67857855 BLAKE2B acd7a05ae79d1b4eb47d0c68a3fec9ee19f028a5019f39c37a033f48cf6da2a468375180ad6ceca9ac4f685a8bead38550663a47d6427b51f84c32a5c810e5f0 SHA512 57980d49efe6dcc3b3d14b5913a30c68fc1de5b679ef986fec1a149c76f67139b0299c3ee2825451461294fab5f345c7ad4f42e90f8991b81aafe9c369f3ff0b
34 +DIST regressiontests-2019-beta1.tar.gz 67604794 BLAKE2B 163046e54206d3406d39e6bd9552dcce5a9a05a73e14249bf371d2432d902a3e336c0caa3e0c83353ac4566d91f4f805724f8eb996a831f8d3b712f65b1d1c42 SHA512 eef7eaacf56ba9358bfb0a3e34da4bc00d2a65564da81d144f57ee8a732081882b8e1c96f7006b966455105b834271715273e7590d3d4310209ee0324e7fa585
35 DIST regressiontests-5.0.4.tar.gz 65193251 BLAKE2B c5e5f23adcc2639fe652bc252533307c7fda44453d506603242968bd8588c7394028b2c3c7a9252f807a050d40e8f78735e904dfe517d3db8ae962051f4826c1 SHA512 747725fa28c1c9525596bdeeb8809e45268e19036c11dac67d043aa1c51748688ca37eb6014eb7e819eb927a8b9ca2631d0ace4cdff8ed491b08c316c530ab65
36 DIST regressiontests-5.1.3.tar.gz 66994083 BLAKE2B 7009f65ad0138664ac84e57f8bc7cce5d18a59f99943e56b6642583120bfce279e005ac0bacd2db8904ea477a48e2b938c64de46a65fa5d08fce6009d53583c3 SHA512 486e86eb3b75bae822abe82dac4e1098aa13723bd04214021f835a2f0b847303f015a9ececc33aa5ae63d31a2eeae07e512f22464b6c0e26d1286b0781578022
37
38 diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-2019.9999.ebuild
39 similarity index 91%
40 copy from sci-chemistry/gromacs/gromacs-9999.ebuild
41 copy to sci-chemistry/gromacs/gromacs-2019.9999.ebuild
42 index d1dccde65eb..8a643e0fb30 100644
43 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild
44 +++ b/sci-chemistry/gromacs/gromacs-2019.9999.ebuild
45 @@ -31,7 +31,7 @@ HOMEPAGE="http://www.gromacs.org/"
46 # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
47 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
48 SLOT="0/${PV}"
49 -IUSE="X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"
50 +IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
51
52 CDEPEND="
53 X? (
54 @@ -40,10 +40,12 @@ CDEPEND="
55 x11-libs/libICE
56 )
57 blas? ( virtual/blas )
58 - cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
59 + cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )
60 + opencl? ( virtual/opencl )
61 fftw? ( sci-libs/fftw:3.0 )
62 - hwloc? ( <sys-apps/hwloc-2 )
63 + hwloc? ( sys-apps/hwloc )
64 lapack? ( virtual/lapack )
65 + lmfit? ( sci-libs/lmfit )
66 mkl? ( sci-libs/mkl )
67 mpi? ( virtual/mpi )
68 "
69 @@ -51,6 +53,8 @@ DEPEND="${CDEPEND}
70 virtual/pkgconfig
71 doc? (
72 app-doc/doxygen
73 + dev-python/sphinx
74 + media-gfx/mscgen
75 dev-texlive/texlive-latex
76 dev-texlive/texlive-latexextra
77 media-gfx/imagemagick
78 @@ -60,6 +64,7 @@ RDEPEND="${CDEPEND}"
79 REQUIRED_USE="
80 || ( single-precision double-precision )
81 cuda? ( single-precision )
82 + cuda? ( !opencl )
83 mkl? ( !blas !fftw !lapack )"
84
85 DOCS=( AUTHORS README )
86 @@ -144,8 +149,15 @@ src_configure() {
87 fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
88 fi
89
90 + if use lmfit; then
91 + local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
92 + else
93 + local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
94 + fi
95 +
96 mycmakeargs_pre+=(
97 "${fft_opts[@]}"
98 + "${lmfit_opts[@]}"
99 -DGMX_X11=$(usex X)
100 -DGMX_EXTERNAL_BLAS=$(usex blas)
101 -DGMX_EXTERNAL_LAPACK=$(usex lapack)
102 @@ -156,7 +168,6 @@ src_configure() {
103 -DGMX_HWLOC=$(usex hwloc)
104 -DGMX_DEFAULT_SUFFIX=off
105 -DGMX_SIMD="$acce"
106 - -DGMX_LIB_INSTALL_DIR="$(get_libdir)"
107 -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
108 -DBUILD_TESTING=$(usex test)
109 -DGMX_BUILD_UNITTESTS=$(usex test)
110 @@ -173,11 +184,15 @@ src_configure() {
111 [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
112 local cuda=( "-DGMX_GPU=OFF" )
113 [[ ${x} = "float" ]] && use cuda && \
114 - cuda=( -DGMX_GPU=ON )
115 + cuda=( "-DGMX_GPU=ON" )
116 + local opencl=( "-DGMX_USE_OPENCL=OFF" )
117 + use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" )
118 mycmakeargs=(
119 ${mycmakeargs_pre[@]} ${p}
120 -DGMX_MPI=OFF
121 -DGMX_THREAD_MPI=$(usex threads)
122 + -DGMXAPI=$(usex gmxapi)
123 + "${opencl[@]}"
124 "${cuda[@]}"
125 "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
126 -DGMX_BINARY_SUFFIX="${suffix}"
127 @@ -193,6 +208,7 @@ src_configure() {
128 -DGMX_THREAD_MPI=OFF
129 -DGMX_MPI=ON ${cuda}
130 -DGMX_OPENMM=OFF
131 + -DGMXAPI=OFF
132 -DGMX_BUILD_MDRUN_ONLY=ON
133 -DBUILD_SHARED_LIBS=OFF
134 -DGMX_BUILD_MANUAL=OFF
135
136 diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-2019_beta1.ebuild
137 similarity index 88%
138 copy from sci-chemistry/gromacs/gromacs-9999.ebuild
139 copy to sci-chemistry/gromacs/gromacs-2019_beta1.ebuild
140 index d1dccde65eb..b59d3312f44 100644
141 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild
142 +++ b/sci-chemistry/gromacs/gromacs-2019_beta1.ebuild
143 @@ -31,7 +31,7 @@ HOMEPAGE="http://www.gromacs.org/"
144 # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
145 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
146 SLOT="0/${PV}"
147 -IUSE="X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"
148 +IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
149
150 CDEPEND="
151 X? (
152 @@ -40,10 +40,12 @@ CDEPEND="
153 x11-libs/libICE
154 )
155 blas? ( virtual/blas )
156 - cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
157 + cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )
158 + opencl? ( virtual/opencl )
159 fftw? ( sci-libs/fftw:3.0 )
160 - hwloc? ( <sys-apps/hwloc-2 )
161 + hwloc? ( sys-apps/hwloc )
162 lapack? ( virtual/lapack )
163 + lmfit? ( sci-libs/lmfit )
164 mkl? ( sci-libs/mkl )
165 mpi? ( virtual/mpi )
166 "
167 @@ -51,6 +53,8 @@ DEPEND="${CDEPEND}
168 virtual/pkgconfig
169 doc? (
170 app-doc/doxygen
171 + dev-python/sphinx
172 + media-gfx/mscgen
173 dev-texlive/texlive-latex
174 dev-texlive/texlive-latexextra
175 media-gfx/imagemagick
176 @@ -60,6 +64,7 @@ RDEPEND="${CDEPEND}"
177 REQUIRED_USE="
178 || ( single-precision double-precision )
179 cuda? ( single-precision )
180 + cuda? ( !opencl )
181 mkl? ( !blas !fftw !lapack )"
182
183 DOCS=( AUTHORS README )
184 @@ -144,8 +149,15 @@ src_configure() {
185 fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
186 fi
187
188 + if use lmfit; then
189 + local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
190 + else
191 + local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
192 + fi
193 +
194 mycmakeargs_pre+=(
195 "${fft_opts[@]}"
196 + "${lmfit_opts[@]}"
197 -DGMX_X11=$(usex X)
198 -DGMX_EXTERNAL_BLAS=$(usex blas)
199 -DGMX_EXTERNAL_LAPACK=$(usex lapack)
200 @@ -156,7 +168,6 @@ src_configure() {
201 -DGMX_HWLOC=$(usex hwloc)
202 -DGMX_DEFAULT_SUFFIX=off
203 -DGMX_SIMD="$acce"
204 - -DGMX_LIB_INSTALL_DIR="$(get_libdir)"
205 -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
206 -DBUILD_TESTING=$(usex test)
207 -DGMX_BUILD_UNITTESTS=$(usex test)
208 @@ -173,11 +184,15 @@ src_configure() {
209 [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
210 local cuda=( "-DGMX_GPU=OFF" )
211 [[ ${x} = "float" ]] && use cuda && \
212 - cuda=( -DGMX_GPU=ON )
213 + cuda=( "-DGMX_GPU=ON" )
214 + local opencl=( "-DGMX_USE_OPENCL=OFF" )
215 + use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" )
216 mycmakeargs=(
217 ${mycmakeargs_pre[@]} ${p}
218 -DGMX_MPI=OFF
219 -DGMX_THREAD_MPI=$(usex threads)
220 + -DGMXAPI=$(usex gmxapi)
221 + "${opencl[@]}"
222 "${cuda[@]}"
223 "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
224 -DGMX_BINARY_SUFFIX="${suffix}"
225 @@ -193,6 +208,7 @@ src_configure() {
226 -DGMX_THREAD_MPI=OFF
227 -DGMX_MPI=ON ${cuda}
228 -DGMX_OPENMM=OFF
229 + -DGMXAPI=OFF
230 -DGMX_BUILD_MDRUN_ONLY=ON
231 -DBUILD_SHARED_LIBS=OFF
232 -DGMX_BUILD_MANUAL=OFF
233 @@ -211,10 +227,10 @@ src_compile() {
234 BUILD_DIR="${WORKDIR}/${P}_${x}"\
235 cmake-utils_src_compile
236 # not 100% necessary for rel ebuilds as available from website
237 - if use doc; then
238 - BUILD_DIR="${WORKDIR}/${P}_${x}"\
239 - cmake-utils_src_compile manual
240 - fi
241 + #if use doc; then
242 + # BUILD_DIR="${WORKDIR}/${P}_${x}"\
243 + # cmake-utils_src_compile manual
244 + #fi
245 use mpi || continue
246 einfo "Compiling for ${x} precision with mpi"
247 BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\
248 @@ -233,9 +249,9 @@ src_install() {
249 for x in ${GMX_DIRS}; do
250 BUILD_DIR="${WORKDIR}/${P}_${x}" \
251 cmake-utils_src_install
252 - if use doc; then
253 - newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
254 - fi
255 + #if use doc; then
256 + # newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf"
257 + #fi
258 use mpi || continue
259 BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \
260 cmake-utils_src_install
261
262 diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
263 index d1dccde65eb..8a643e0fb30 100644
264 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild
265 +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
266 @@ -31,7 +31,7 @@ HOMEPAGE="http://www.gromacs.org/"
267 # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
268 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
269 SLOT="0/${PV}"
270 -IUSE="X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng ${ACCE_IUSE}"
271 +IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}"
272
273 CDEPEND="
274 X? (
275 @@ -40,10 +40,12 @@ CDEPEND="
276 x11-libs/libICE
277 )
278 blas? ( virtual/blas )
279 - cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )
280 + cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )
281 + opencl? ( virtual/opencl )
282 fftw? ( sci-libs/fftw:3.0 )
283 - hwloc? ( <sys-apps/hwloc-2 )
284 + hwloc? ( sys-apps/hwloc )
285 lapack? ( virtual/lapack )
286 + lmfit? ( sci-libs/lmfit )
287 mkl? ( sci-libs/mkl )
288 mpi? ( virtual/mpi )
289 "
290 @@ -51,6 +53,8 @@ DEPEND="${CDEPEND}
291 virtual/pkgconfig
292 doc? (
293 app-doc/doxygen
294 + dev-python/sphinx
295 + media-gfx/mscgen
296 dev-texlive/texlive-latex
297 dev-texlive/texlive-latexextra
298 media-gfx/imagemagick
299 @@ -60,6 +64,7 @@ RDEPEND="${CDEPEND}"
300 REQUIRED_USE="
301 || ( single-precision double-precision )
302 cuda? ( single-precision )
303 + cuda? ( !opencl )
304 mkl? ( !blas !fftw !lapack )"
305
306 DOCS=( AUTHORS README )
307 @@ -144,8 +149,15 @@ src_configure() {
308 fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
309 fi
310
311 + if use lmfit; then
312 + local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
313 + else
314 + local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
315 + fi
316 +
317 mycmakeargs_pre+=(
318 "${fft_opts[@]}"
319 + "${lmfit_opts[@]}"
320 -DGMX_X11=$(usex X)
321 -DGMX_EXTERNAL_BLAS=$(usex blas)
322 -DGMX_EXTERNAL_LAPACK=$(usex lapack)
323 @@ -156,7 +168,6 @@ src_configure() {
324 -DGMX_HWLOC=$(usex hwloc)
325 -DGMX_DEFAULT_SUFFIX=off
326 -DGMX_SIMD="$acce"
327 - -DGMX_LIB_INSTALL_DIR="$(get_libdir)"
328 -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
329 -DBUILD_TESTING=$(usex test)
330 -DGMX_BUILD_UNITTESTS=$(usex test)
331 @@ -173,11 +184,15 @@ src_configure() {
332 [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF"
333 local cuda=( "-DGMX_GPU=OFF" )
334 [[ ${x} = "float" ]] && use cuda && \
335 - cuda=( -DGMX_GPU=ON )
336 + cuda=( "-DGMX_GPU=ON" )
337 + local opencl=( "-DGMX_USE_OPENCL=OFF" )
338 + use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" )
339 mycmakeargs=(
340 ${mycmakeargs_pre[@]} ${p}
341 -DGMX_MPI=OFF
342 -DGMX_THREAD_MPI=$(usex threads)
343 + -DGMXAPI=$(usex gmxapi)
344 + "${opencl[@]}"
345 "${cuda[@]}"
346 "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")"
347 -DGMX_BINARY_SUFFIX="${suffix}"
348 @@ -193,6 +208,7 @@ src_configure() {
349 -DGMX_THREAD_MPI=OFF
350 -DGMX_MPI=ON ${cuda}
351 -DGMX_OPENMM=OFF
352 + -DGMXAPI=OFF
353 -DGMX_BUILD_MDRUN_ONLY=ON
354 -DBUILD_SHARED_LIBS=OFF
355 -DGMX_BUILD_MANUAL=OFF
356
357 diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
358 index 844b34dd014..0dcc6a6c4d7 100644
359 --- a/sci-chemistry/gromacs/metadata.xml
360 +++ b/sci-chemistry/gromacs/metadata.xml
361 @@ -22,6 +22,8 @@
362 <flag name="hwloc">Enable HWLoc lib support</flag>
363 <flag name="tng">Enable new trajectory format - tng</flag>
364 <flag name="make-symlinks">Create symbolic links for pre-5.0 binary names</flag>
365 + <flag name="lmfit">Use external <pkg>sci-libs/lmfit</pkg></flag>
366 + <flag name="gmxapi">Add support for gmxapi library</flag>
367 <!-- acceleration optimization flags -->
368 <flag name="offensive">Enable gromacs partly offensive quotes</flag>
369 <flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag>
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