1 |
commit: 379b7d2b4be5ebc8a952f2531e07396ba8d24a96 |
2 |
Author: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
3 |
AuthorDate: Thu Oct 8 12:31:31 2015 +0000 |
4 |
Commit: Nicolas Bock <nicolasbock <AT> gentoo <DOT> org> |
5 |
CommitDate: Thu Oct 8 12:32:01 2015 +0000 |
6 |
URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=379b7d2b |
7 |
|
8 |
sci-physics/lammps: Version bump. |
9 |
|
10 |
Package-Manager: portage-2.2.20.1 |
11 |
|
12 |
sci-physics/lammps/Manifest | 1 + |
13 |
sci-physics/lammps/lammps-20151005.ebuild | 267 ++++++++++++++++++++++++++++++ |
14 |
2 files changed, 268 insertions(+) |
15 |
|
16 |
diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest |
17 |
index 5562a01..9d1cdf0 100644 |
18 |
--- a/sci-physics/lammps/Manifest |
19 |
+++ b/sci-physics/lammps/Manifest |
20 |
@@ -7,4 +7,5 @@ DIST lammps-21Aug15.tar.gz 87096749 SHA256 46f68e7b61e50ab3e790c53cadd82fde7c7aa |
21 |
DIST lammps-24Sep15.tar.gz 87307191 SHA256 e03cdeb2b3b6107d98969febea26575c85590603ab4f79d26efc46bac6d6cc60 SHA512 356dd556f845cec456865062375120c0898cef1870617d80b31b0e8e964585140120b21f891cd9b40ecde7aaf43beb34d7b15396830e08273624a9b14da551e4 WHIRLPOOL 667b8aaf927d268c569a192c835b7dbdc80a0f25abb1f2c96007517ea218a69b2816dde4ebe28ca82974d01472c0e1126b67e89a19fb3ef49e4020f3d9c69fba |
22 |
DIST lammps-29Aug15.tar.gz 87253305 SHA256 fff69b47c40936d4ccd90a8443ce5bb1bcf4cb449ae06a5822c1b11a2ab2dd67 SHA512 991c56608a3288ebdcd2fb0857c595d42047b5ed0780b6d4ddb98388627499727b6c04fe0eff3e7221238dba2a8601f0b4b4067b5aa5ec2f356b4ee13f6c129c WHIRLPOOL 88da74fa65aeb187330439417512d516fe8adf4a5df4be48fdafafa198e8c4d657ecce7f04f749d77cb2f8a7881ac47f4604cf6bc8eb3ca8b2cbc7988d866a87 |
23 |
DIST lammps-4Sep15.tar.gz 87259558 SHA256 8652c801e4ce8b6b7d42a6c71f76b68a6e741dc8efb8d7d3dad36b624fe8f150 SHA512 ee730c8bd96e14931192a68c12e4ebde301cc3525b20816d051059f155b70c6edcea7dc2ed911e0b89685d751cd5a74b4bb5eedd6c16a042a2191bf8a9665fc9 WHIRLPOOL 271ac0d74e03d3e3e118a8b2385d98ce3f566ead67f1c329a219c265f886dc267b11be17c2caa52749ebac212bbc7456fba2d0d6ec69cd25815316e601b3360a |
24 |
+DIST lammps-5Oct15.tar.gz 88451532 SHA256 a76f92ae05b99f9257abf7d79d9365c5743fa5a16b941a5e40f74036c5879211 SHA512 e0a034778cd5e3b9a27c9fc6257f1f7a6a9161732cd83bac2c4b0f82c39d5a6a385bb4640322478bfbe9467afb28b998cd19108b3d4a21e369b80c39a486e065 WHIRLPOOL 291e7820d4736421aeda9a1295854bd7b52d8ca3f14900e9394373410ee5db02ad6ab53991cf4dc8e73328b24fa44659d10693aca7cb48301227299ad622ce31 |
25 |
DIST lammps-9Sep15.tar.gz 87275742 SHA256 c783be8bf2c2fbef75522b09b4420006d94104f2a60b82f55f7bc255c6163079 SHA512 60fa8c818c72c3c236095c7aa23c2ec30cc3370b6dc14d0c1d9e347772e70c96dab43019092eb93f2327377f1b4cc642416be65d156b1faf934bfa805d228bcf WHIRLPOOL 4a9dbb0f1b493177614646dcef124c723a3b6171d0894fee8b34e9fff7d0962ada0a2a27564338fef6551aaff322f4b50784b98c250555173cba5478cc60e9af |
26 |
|
27 |
diff --git a/sci-physics/lammps/lammps-20151005.ebuild b/sci-physics/lammps/lammps-20151005.ebuild |
28 |
new file mode 100644 |
29 |
index 0000000..5400e87 |
30 |
--- /dev/null |
31 |
+++ b/sci-physics/lammps/lammps-20151005.ebuild |
32 |
@@ -0,0 +1,267 @@ |
33 |
+# Copyright 1999-2015 Gentoo Foundation |
34 |
+# Distributed under the terms of the GNU General Public License v2 |
35 |
+# $Id$ |
36 |
+ |
37 |
+EAPI=5 |
38 |
+ |
39 |
+PYTHON_COMPAT=( python{2_7,3_3} ) |
40 |
+ |
41 |
+inherit eutils flag-o-matic fortran-2 multilib python-r1 |
42 |
+ |
43 |
+convert_month() { |
44 |
+ case $1 in |
45 |
+ 01) echo Jan |
46 |
+ ;; |
47 |
+ 02) echo Feb |
48 |
+ ;; |
49 |
+ 03) echo Mar |
50 |
+ ;; |
51 |
+ 04) echo Apr |
52 |
+ ;; |
53 |
+ 05) echo May |
54 |
+ ;; |
55 |
+ 06) echo Jun |
56 |
+ ;; |
57 |
+ 07) echo Jul |
58 |
+ ;; |
59 |
+ 08) echo Aug |
60 |
+ ;; |
61 |
+ 09) echo Sep |
62 |
+ ;; |
63 |
+ 10) echo Oct |
64 |
+ ;; |
65 |
+ 11) echo Nov |
66 |
+ ;; |
67 |
+ 12) echo Dec |
68 |
+ ;; |
69 |
+ *) echo unknown |
70 |
+ ;; |
71 |
+ esac |
72 |
+} |
73 |
+ |
74 |
+MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2} |
75 |
+ |
76 |
+DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator" |
77 |
+HOMEPAGE="http://lammps.sandia.gov/" |
78 |
+SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz" |
79 |
+ |
80 |
+LICENSE="GPL-2" |
81 |
+SLOT="0" |
82 |
+KEYWORDS="~amd64 ~x86" |
83 |
+IUSE="doc examples gzip lammps-memalign mpi python static-libs" |
84 |
+ |
85 |
+DEPEND=" |
86 |
+ mpi? ( |
87 |
+ virtual/blas |
88 |
+ virtual/lapack |
89 |
+ virtual/mpi |
90 |
+ ) |
91 |
+ gzip? ( app-arch/gzip ) |
92 |
+ sci-libs/voro++ |
93 |
+ python? ( ${PYTHON_DEPS} ) |
94 |
+ " |
95 |
+RDEPEND="${DEPEND}" |
96 |
+ |
97 |
+REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" |
98 |
+ |
99 |
+S="${WORKDIR}/${MY_P}" |
100 |
+ |
101 |
+lmp_emake() { |
102 |
+ local LAMMPS_INCLUDEFLAGS |
103 |
+ LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')" |
104 |
+ LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')" |
105 |
+ |
106 |
+ # The lammps makefile uses CC to indicate the C++ compiler. |
107 |
+ emake \ |
108 |
+ ARCHIVE=$(tc-getAR) \ |
109 |
+ CC=$(usex mpi "mpic++" "$(tc-getCXX)") \ |
110 |
+ F90=$(usex mpi "mpif90" "$(tc-getFC)") \ |
111 |
+ LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \ |
112 |
+ CCFLAGS="${CXXFLAGS}" \ |
113 |
+ F90FLAGS="${FCFLAGS}" \ |
114 |
+ LINKFLAGS="${LDFLAGS}" \ |
115 |
+ LMP_INC="${LAMMPS_INCLUDEFLAGS}" \ |
116 |
+ MPI_INC=$(usex mpi "" "-I../STUBS") \ |
117 |
+ MPI_PATH=$(usex mpi "" "-L../STUBS") \ |
118 |
+ MPI_LIB=$(usex mpi "" "-lmpi_stubs") \ |
119 |
+ user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\ |
120 |
+ "$@" |
121 |
+} |
122 |
+ |
123 |
+lmp_activate_packages() { |
124 |
+ # Build packages |
125 |
+ lmp_emake -C src yes-asphere |
126 |
+ lmp_emake -C src yes-body |
127 |
+ lmp_emake -C src yes-class2 |
128 |
+ lmp_emake -C src yes-colloid |
129 |
+ lmp_emake -C src yes-coreshell |
130 |
+ lmp_emake -C src yes-dipole |
131 |
+ lmp_emake -C src yes-fld |
132 |
+ #lmp_emake -C src yes-gpu |
133 |
+ lmp_emake -C src yes-granular |
134 |
+ # Need OpenKIM external dependency. |
135 |
+ #lmp_emake -C src yes-kim |
136 |
+ # Need Kokkos external dependency. |
137 |
+ #lmp_emake -C src yes-kokkos |
138 |
+ lmp_emake -C src yes-kspace |
139 |
+ lmp_emake -C src yes-manybody |
140 |
+ lmp_emake -C src yes-mc |
141 |
+ lmp_emake -C src yes-meam |
142 |
+ lmp_emake -C src yes-misc |
143 |
+ lmp_emake -C src yes-molecule |
144 |
+ #lmp_emake -C src yes-mpiio |
145 |
+ lmp_emake -C src yes-opt |
146 |
+ lmp_emake -C src yes-peri |
147 |
+ lmp_emake -C src yes-poems |
148 |
+ lmp_emake -C src yes-qeq |
149 |
+ lmp_emake -C src yes-reax |
150 |
+ lmp_emake -C src yes-replica |
151 |
+ lmp_emake -C src yes-rigid |
152 |
+ lmp_emake -C src yes-shock |
153 |
+ lmp_emake -C src yes-snap |
154 |
+ lmp_emake -C src yes-srd |
155 |
+ lmp_emake -C src yes-voronoi |
156 |
+ lmp_emake -C src yes-xtc |
157 |
+ |
158 |
+ if use mpi; then |
159 |
+ lmp_emake -C src yes-user-atc |
160 |
+ fi |
161 |
+ lmp_emake -C src yes-user-eff |
162 |
+ lmp_emake -C src yes-user-fep |
163 |
+ use mpi && lmp_emake -C src yes-user-lb |
164 |
+ lmp_emake -C src yes-user-phonon |
165 |
+ lmp_emake -C src yes-user-sph |
166 |
+} |
167 |
+ |
168 |
+lmp_build_packages() { |
169 |
+ lmp_emake -C lib/meam -j1 -f Makefile.gfortran |
170 |
+ lmp_emake -C lib/poems -f Makefile.g++ |
171 |
+ lmp_emake -C lib/reax -j1 -f Makefile.gfortran |
172 |
+ use mpi && lmp_emake -C lib/atc -f Makefile.g++ |
173 |
+} |
174 |
+ |
175 |
+lmp_clean_packages() { |
176 |
+ lmp_emake -C lib/meam -f Makefile.gfortran clean |
177 |
+ lmp_emake -C lib/poems -f Makefile.g++ clean |
178 |
+ lmp_emake -C lib/reax -f Makefile.gfortran clean |
179 |
+ use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean |
180 |
+} |
181 |
+ |
182 |
+src_prepare() { |
183 |
+ # Fix inconsistent use of SHFLAGS. |
184 |
+ sed -i \ |
185 |
+ -e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \ |
186 |
+ -e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \ |
187 |
+ lib/voronoi/Makefile.lammps || die |
188 |
+ |
189 |
+ # Fix missing .so name. |
190 |
+ sed -i \ |
191 |
+ -e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \ |
192 |
+ src/MAKE/Makefile.serial || die |
193 |
+ |
194 |
+ # Fix makefile in tools. |
195 |
+ sed -i \ |
196 |
+ -e 's:g++:$(CXX) $(CXXFLAGS):' \ |
197 |
+ -e 's:gcc:$(CC) $(CCFLAGS):' \ |
198 |
+ -e 's:ifort:$(FC) $(FCFLAGS):' \ |
199 |
+ tools/Makefile || die |
200 |
+ |
201 |
+ # Patch python. |
202 |
+ epatch "${FILESDIR}/lammps-python3-r1.patch" |
203 |
+ epatch "${FILESDIR}/python-shebang.patch" |
204 |
+} |
205 |
+ |
206 |
+src_compile() { |
207 |
+ # Fix atc... |
208 |
+ append-cxxflags -I../../src |
209 |
+ |
210 |
+ # Acticate packages. |
211 |
+ elog "Activating lammps packages..." |
212 |
+ lmp_activate_packages |
213 |
+ |
214 |
+ # Compile stubs for serial version. |
215 |
+ use mpi || lmp_emake -C src mpi-stubs |
216 |
+ |
217 |
+ elog "Building packages..." |
218 |
+ lmp_build_packages |
219 |
+ |
220 |
+ if use static-libs; then |
221 |
+ # Build static library. |
222 |
+ elog "Building static library..." |
223 |
+ lmp_emake -C src mode=lib serial |
224 |
+ fi |
225 |
+ |
226 |
+ # Clean out packages (that's not done by the build system with the clean |
227 |
+ # target), so we can rebuild the packages with -fPIC. |
228 |
+ elog "Cleaning packages..." |
229 |
+ lmp_clean_packages |
230 |
+ |
231 |
+ # The build system does not rebuild the packages with -fPIC, adding flag |
232 |
+ # manually. |
233 |
+ append-cxxflags -fPIC |
234 |
+ append-fflags -fPIC |
235 |
+ |
236 |
+ # Compile stubs for serial version. |
237 |
+ use mpi || lmp_emake -C src mpi-stubs |
238 |
+ |
239 |
+ elog "Building packages..." |
240 |
+ lmp_build_packages |
241 |
+ |
242 |
+ # Build shared library. |
243 |
+ elog "Building shared library..." |
244 |
+ lmp_emake -C src mode=shlib serial |
245 |
+ |
246 |
+ # Compile main executable. The shared library is always built, and |
247 |
+ # mode=shexe is simply a way to re-use the object files built in the |
248 |
+ # "shlib" step when linking the executable. The executable is not actually |
249 |
+ # using the shared library. If we have built the static library, then we |
250 |
+ # link that into the executable. |
251 |
+ elog "Linking executable..." |
252 |
+ if use static-libs; then |
253 |
+ lmp_emake -C src mode=exe serial |
254 |
+ else |
255 |
+ lmp_emake -C src mode=shexe serial |
256 |
+ fi |
257 |
+ |
258 |
+ # Compile tools. |
259 |
+ elog "Building tools..." |
260 |
+ lmp_emake -C tools binary2txt chain data2xmovie micelle2d |
261 |
+} |
262 |
+ |
263 |
+src_install() { |
264 |
+ use static-libs && newlib.a src/liblammps_serial.a liblammps.a |
265 |
+ newlib.so src/liblammps_serial.so liblammps.so.0.0.0 |
266 |
+ dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so |
267 |
+ dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0 |
268 |
+ newbin src/lmp_serial lmp |
269 |
+ dobin tools/binary2txt |
270 |
+ dobin tools/chain |
271 |
+ dobin tools/data2xmovie |
272 |
+ dobin tools/micelle2d |
273 |
+ # Don't forget to add header files of optional packages as they are added |
274 |
+ # to this ebuild. There may also be .mod files from Fortran based |
275 |
+ # packages. |
276 |
+ insinto "/usr/include/${PN}" |
277 |
+ doins -r src/*.h lib/meam/*.mod |
278 |
+ |
279 |
+ local LAMMPS_POTENTIALS="usr/share/${PN}/potentials" |
280 |
+ insinto "/${LAMMPS_POTENTIALS}" |
281 |
+ doins potentials/* |
282 |
+ echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps |
283 |
+ doenvd 99lammps |
284 |
+ |
285 |
+ # Install python script. |
286 |
+ use python && python_foreach_impl python_domodule python/lammps.py |
287 |
+ |
288 |
+ if use examples; then |
289 |
+ local LAMMPS_EXAMPLES="/usr/share/${PN}/examples" |
290 |
+ insinto "${LAMMPS_EXAMPLES}" |
291 |
+ doins -r examples/* |
292 |
+ fi |
293 |
+ |
294 |
+ dodoc README |
295 |
+ if use doc; then |
296 |
+ dodoc doc/Manual.pdf |
297 |
+ dohtml -r doc/* |
298 |
+ fi |
299 |
+} |