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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: Thu, 04 Nov 2021 18:02:20
Message-Id: 1636048932.b7247fc18c155cd95c00162e91bfabecde70e611.alexxy@gentoo
1 commit: b7247fc18c155cd95c00162e91bfabecde70e611
2 Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
3 AuthorDate: Thu Nov 4 18:01:59 2021 +0000
4 Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
5 CommitDate: Thu Nov 4 18:02:12 2021 +0000
6 URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=b7247fc1
7
8 sci-chemistry/gromacs: Unbundle muParser
9
10 Closes: https://bugs.gentoo.org/820620
11 Package-Manager: Portage-3.0.28, Repoman-3.0.3
12 Signed-off-by: Alexey Shvetsov <alexxy <AT> gentoo.org>
13
14 sci-chemistry/gromacs/gromacs-2022.9999.ebuild | 19 +++++++++----------
15 ...2022_beta1.ebuild => gromacs-2022_beta1-r1.ebuild} | 19 +++++++++----------
16 sci-chemistry/gromacs/gromacs-9999.ebuild | 19 +++++++++----------
17 3 files changed, 27 insertions(+), 30 deletions(-)
18
19 diff --git a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
20 index 2cbb7ef61eb..243b51b9259 100644
21 --- a/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
22 +++ b/sci-chemistry/gromacs/gromacs-2022.9999.ebuild
23 @@ -24,7 +24,7 @@ else
24 http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
25 doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
26 test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
27 - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
28 + KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
29 fi
30
31 ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon"
32 @@ -37,7 +37,7 @@ HOMEPAGE="http://www.gromacs.org/"
33 # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
34 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
35 SLOT="0/${PV}"
36 -IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
37 +IUSE="blas 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}"
38
39 CDEPEND="
40 blas? ( virtual/blas )
41 @@ -46,9 +46,10 @@ CDEPEND="
42 fftw? ( sci-libs/fftw:3.0= )
43 hwloc? ( sys-apps/hwloc:= )
44 lapack? ( virtual/lapack )
45 - lmfit? ( sci-libs/lmfit:= )
46 mkl? ( sci-libs/mkl )
47 mpi? ( virtual/mpi )
48 + sci-libs/lmfit:=
49 + dev-cpp/muParser:=
50 ${PYTHON_DEPS}
51 !sci-chemistry/gmxapi
52 "
53 @@ -65,7 +66,8 @@ BDEPEND="${CDEPEND}
54 dev-texlive/texlive-latexextra
55 media-gfx/imagemagick
56 )"
57 -RDEPEND="${CDEPEND}"
58 +RDEPEND="${CDEPEND}
59 + <sci-chemistry/dssp-4"
60
61 REQUIRED_USE="
62 || ( single-precision double-precision )
63 @@ -198,15 +200,11 @@ src_configure() {
64 fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
65 fi
66
67 - if use lmfit; then
68 - local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
69 - else
70 - local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
71 - fi
72 -
73 mycmakeargs_pre+=(
74 "${fft_opts[@]}"
75 "${lmfit_opts[@]}"
76 + -DGMX_USE_LMFIT=EXTERNAL
77 + -DGMX_USE_MUPARSER=EXTERNAL
78 -DGMX_EXTERNAL_BLAS=$(usex blas)
79 -DGMX_EXTERNAL_LAPACK=$(usex lapack)
80 -DGMX_OPENMP=$(usex openmp)
81 @@ -217,6 +215,7 @@ src_configure() {
82 -DGMX_DEFAULT_SUFFIX=off
83 -DGMX_SIMD="$acce"
84 -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
85 + -DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp"
86 -DBUILD_TESTING=$(usex test)
87 -DGMX_BUILD_UNITTESTS=$(usex test)
88 -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
89
90 diff --git a/sci-chemistry/gromacs/gromacs-2022_beta1.ebuild b/sci-chemistry/gromacs/gromacs-2022_beta1-r1.ebuild
91 similarity index 96%
92 rename from sci-chemistry/gromacs/gromacs-2022_beta1.ebuild
93 rename to sci-chemistry/gromacs/gromacs-2022_beta1-r1.ebuild
94 index 2cbb7ef61eb..243b51b9259 100644
95 --- a/sci-chemistry/gromacs/gromacs-2022_beta1.ebuild
96 +++ b/sci-chemistry/gromacs/gromacs-2022_beta1-r1.ebuild
97 @@ -24,7 +24,7 @@ else
98 http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
99 doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
100 test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
101 - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
102 + KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
103 fi
104
105 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"
106 @@ -37,7 +37,7 @@ HOMEPAGE="http://www.gromacs.org/"
107 # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
108 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
109 SLOT="0/${PV}"
110 -IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
111 +IUSE="blas 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}"
112
113 CDEPEND="
114 blas? ( virtual/blas )
115 @@ -46,9 +46,10 @@ CDEPEND="
116 fftw? ( sci-libs/fftw:3.0= )
117 hwloc? ( sys-apps/hwloc:= )
118 lapack? ( virtual/lapack )
119 - lmfit? ( sci-libs/lmfit:= )
120 mkl? ( sci-libs/mkl )
121 mpi? ( virtual/mpi )
122 + sci-libs/lmfit:=
123 + dev-cpp/muParser:=
124 ${PYTHON_DEPS}
125 !sci-chemistry/gmxapi
126 "
127 @@ -65,7 +66,8 @@ BDEPEND="${CDEPEND}
128 dev-texlive/texlive-latexextra
129 media-gfx/imagemagick
130 )"
131 -RDEPEND="${CDEPEND}"
132 +RDEPEND="${CDEPEND}
133 + <sci-chemistry/dssp-4"
134
135 REQUIRED_USE="
136 || ( single-precision double-precision )
137 @@ -198,15 +200,11 @@ src_configure() {
138 fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
139 fi
140
141 - if use lmfit; then
142 - local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
143 - else
144 - local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
145 - fi
146 -
147 mycmakeargs_pre+=(
148 "${fft_opts[@]}"
149 "${lmfit_opts[@]}"
150 + -DGMX_USE_LMFIT=EXTERNAL
151 + -DGMX_USE_MUPARSER=EXTERNAL
152 -DGMX_EXTERNAL_BLAS=$(usex blas)
153 -DGMX_EXTERNAL_LAPACK=$(usex lapack)
154 -DGMX_OPENMP=$(usex openmp)
155 @@ -217,6 +215,7 @@ src_configure() {
156 -DGMX_DEFAULT_SUFFIX=off
157 -DGMX_SIMD="$acce"
158 -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
159 + -DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp"
160 -DBUILD_TESTING=$(usex test)
161 -DGMX_BUILD_UNITTESTS=$(usex test)
162 -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
163
164 diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild
165 index 2cbb7ef61eb..243b51b9259 100644
166 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild
167 +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild
168 @@ -24,7 +24,7 @@ else
169 http://ftp.gromacs.org/gromacs/${PN}-${PV/_/-}.tar.gz
170 doc? ( https://ftp.gromacs.org/manual/manual-${PV/_/-}.pdf -> manual-${PV}.pdf )
171 test? ( http://ftp.gromacs.org/regressiontests/regressiontests-${PV/_/-}.tar.gz )"
172 - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos"
173 + KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos"
174 fi
175
176 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"
177 @@ -37,7 +37,7 @@ HOMEPAGE="http://www.gromacs.org/"
178 # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib
179 LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )"
180 SLOT="0/${PV}"
181 -IUSE="blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng ${ACCE_IUSE}"
182 +IUSE="blas 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}"
183
184 CDEPEND="
185 blas? ( virtual/blas )
186 @@ -46,9 +46,10 @@ CDEPEND="
187 fftw? ( sci-libs/fftw:3.0= )
188 hwloc? ( sys-apps/hwloc:= )
189 lapack? ( virtual/lapack )
190 - lmfit? ( sci-libs/lmfit:= )
191 mkl? ( sci-libs/mkl )
192 mpi? ( virtual/mpi )
193 + sci-libs/lmfit:=
194 + dev-cpp/muParser:=
195 ${PYTHON_DEPS}
196 !sci-chemistry/gmxapi
197 "
198 @@ -65,7 +66,8 @@ BDEPEND="${CDEPEND}
199 dev-texlive/texlive-latexextra
200 media-gfx/imagemagick
201 )"
202 -RDEPEND="${CDEPEND}"
203 +RDEPEND="${CDEPEND}
204 + <sci-chemistry/dssp-4"
205
206 REQUIRED_USE="
207 || ( single-precision double-precision )
208 @@ -198,15 +200,11 @@ src_configure() {
209 fft_opts=( -DGMX_FFT_LIBRARY=fftpack )
210 fi
211
212 - if use lmfit; then
213 - local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL )
214 - else
215 - local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL )
216 - fi
217 -
218 mycmakeargs_pre+=(
219 "${fft_opts[@]}"
220 "${lmfit_opts[@]}"
221 + -DGMX_USE_LMFIT=EXTERNAL
222 + -DGMX_USE_MUPARSER=EXTERNAL
223 -DGMX_EXTERNAL_BLAS=$(usex blas)
224 -DGMX_EXTERNAL_LAPACK=$(usex lapack)
225 -DGMX_OPENMP=$(usex openmp)
226 @@ -217,6 +215,7 @@ src_configure() {
227 -DGMX_DEFAULT_SUFFIX=off
228 -DGMX_SIMD="$acce"
229 -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
230 + -DGMX_DSSP_PROGRAM_PATH="${EPREFIX}/usr/bin/dssp"
231 -DBUILD_TESTING=$(usex test)
232 -DGMX_BUILD_UNITTESTS=$(usex test)
233 -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}"
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