1 |
commit: 9770d9a78d9f1fcb5c003b1b0a2ae8114f0db707 |
2 |
Author: Andrew Savchenko <bircoph <AT> gentoo <DOT> org> |
3 |
AuthorDate: Wed Oct 24 14:52:39 2018 +0000 |
4 |
Commit: Andrew Savchenko <bircoph <AT> gentoo <DOT> org> |
5 |
CommitDate: Wed Oct 24 14:52:39 2018 +0000 |
6 |
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=9770d9a7 |
7 |
|
8 |
sci-chemistry/gamess: remove old |
9 |
|
10 |
Old version sources are no longer reachable. |
11 |
|
12 |
Signed-off-by: Andrew Savchenko <bircoph <AT> gentoo.org> |
13 |
Package-Manager: Portage-2.3.51, Repoman-2.3.11 |
14 |
|
15 |
.../gamess/files/gamess-20161808.1.gentoo.patch | 197 ------------ |
16 |
sci-chemistry/gamess/gamess-20161808.1.ebuild | 342 --------------------- |
17 |
2 files changed, 539 deletions(-) |
18 |
|
19 |
diff --git a/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch |
20 |
deleted file mode 100644 |
21 |
index c29200fb6..000000000 |
22 |
--- a/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch |
23 |
+++ /dev/null |
24 |
@@ -1,197 +0,0 @@ |
25 |
-diff -urN gamess.orig/comp gamess/comp |
26 |
---- gamess.orig/comp 2016-10-08 17:15:03.000000000 +0300 |
27 |
-+++ gamess/comp 2016-11-29 11:30:44.836507346 +0300 |
28 |
-@@ -1548,7 +1548,7 @@ |
29 |
- # |
30 |
- case gfortran: |
31 |
- # |
32 |
-- set OPT='-O2' |
33 |
-+ set gentoo-OPT='-O2' |
34 |
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
35 |
- |
36 |
- set EXTRAOPT=" " |
37 |
-@@ -1593,6 +1593,10 @@ |
38 |
- case 5.1: |
39 |
- case 5.2: |
40 |
- case 5.3: |
41 |
-+ case 5.4: |
42 |
-+ case 6.0: |
43 |
-+ case 6.1: |
44 |
-+ case 6.2: |
45 |
- if ($MODULE == cosmo) set OPT='-O0' |
46 |
- if ($MODULE == dcscf) set OPT='-O0' |
47 |
- if ($MODULE == tddgrd) set OPT='-O0' |
48 |
-@@ -1621,7 +1625,7 @@ |
49 |
- # optimizations in 32 bit mode, as a function of the ifort version. |
50 |
- # |
51 |
- case ifort: |
52 |
-- set OPT = '-O3' |
53 |
-+ set gentoo-OPT = '-O2' |
54 |
- if ($MODULE == delocl) set OPT='-O0' # from Cheol |
55 |
- if ($MODULE == prpamm) set OPT='-O0' # for exam13 |
56 |
- if ($MODULE == zheev) set OPT='-O0' |
57 |
-@@ -1766,7 +1770,7 @@ |
58 |
- # |
59 |
- # first, initialize OPT and EXTRAOPT |
60 |
- # |
61 |
-- set OPT='-O2' |
62 |
-+ set gentoo-OPT='-O2' |
63 |
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling |
64 |
- |
65 |
- set EXTRAOPT=" " |
66 |
-@@ -1823,6 +1827,10 @@ |
67 |
- case 5.1: |
68 |
- case 5.2: |
69 |
- case 5.3: |
70 |
-+ case 5.4: |
71 |
-+ case 6.0: |
72 |
-+ case 6.1: |
73 |
-+ case 6.2: |
74 |
- if ($MODULE == cosmo) set OPT='-O0' # same issue as seen in 4.6 |
75 |
- if ($MODULE == dcscf) set OPT='-O0' # exam44, continues from 4.7 |
76 |
- if ($MODULE == tddgrd) set OPT='-O0' # exam41, continues from 4.6 |
77 |
-@@ -1864,7 +1872,7 @@ |
78 |
- # -WB means warn but don't fail on out-of-bounds array references |
79 |
- # -ftz flushes underflow results to zero |
80 |
- # |
81 |
-- set OPT = '-O2' |
82 |
-+ set gentoo-OPT = '-O2' |
83 |
- if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" |
84 |
- # alas, I'm so tired of hearing about so many versions failing to |
85 |
- # diagonalize, that this time critical code is run w/o optimization. |
86 |
-diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi |
87 |
---- gamess.orig/ddi/compddi 2016-06-22 21:28:44.000000000 +0300 |
88 |
-+++ gamess/ddi/compddi 2016-11-29 11:28:19.067151986 +0300 |
89 |
-@@ -627,7 +627,7 @@ |
90 |
- |
91 |
- set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c |
92 |
- |
93 |
-- set CC = 'gcc' |
94 |
-+ set gentoo-CC = 'gcc' |
95 |
- set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" |
96 |
- set CLIBS = "-lpthread" |
97 |
- |
98 |
-@@ -681,7 +681,7 @@ |
99 |
- set ARCH='-m64' |
100 |
- if (`uname -p` == ia64) set ARCH='' |
101 |
- |
102 |
-- set CC = 'gcc' |
103 |
-+ set gentoo-CC = 'gcc' |
104 |
- set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" |
105 |
- set CLIBS = "-lpthread" |
106 |
- |
107 |
-diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c |
108 |
---- gamess.orig/ddi/kickoff/ddikick.c 2011-11-22 23:54:33.000000000 +0400 |
109 |
-+++ gamess/ddi/kickoff/ddikick.c 2016-11-29 11:28:19.068151988 +0300 |
110 |
-@@ -105,7 +105,7 @@ |
111 |
- remoteshell = argv[++i]; |
112 |
- } else { |
113 |
- if((remoteshell = getenv("DDI_RSH")) == NULL) { |
114 |
-- remoteshell = (char *) strdup("rsh"); |
115 |
-+ remoteshell = (char *) strdup("ssh"); |
116 |
- } |
117 |
- } |
118 |
- |
119 |
-diff -urN gamess.orig/gms-files.csh gamess/gms-files.csh |
120 |
---- gamess.orig/gms-files.csh 2016-09-07 22:42:51.000000000 +0300 |
121 |
-+++ gamess/gms-files.csh 2016-11-29 11:28:19.068151988 +0300 |
122 |
-@@ -28,7 +28,7 @@ |
123 |
- # to see all the file definitions (one is just below). |
124 |
- # |
125 |
- #---quiet---set echo |
126 |
--setenv AUXDATA $GMSPATH/auxdata |
127 |
-+setenv AUXDATA /usr/share/gamess |
128 |
- setenv EXTBAS /dev/null |
129 |
- setenv NUCBAS /dev/null |
130 |
- setenv POSBAS /dev/null |
131 |
-diff -urN gamess.orig/lked gamess/lked |
132 |
---- gamess.orig/lked 2016-07-29 20:59:09.000000000 +0300 |
133 |
-+++ gamess/lked 2016-11-29 11:32:22.885745512 +0300 |
134 |
-@@ -362,12 +362,12 @@ |
135 |
- switch ($GMS_FORTRAN) |
136 |
- case gfortran: |
137 |
- set LDR='gfortran' |
138 |
-- set LDOPTS=' ' |
139 |
-+ set gentoo-LDOPTS=' ' |
140 |
- set FORTLIBS=' ' |
141 |
- breaksw |
142 |
- case ifort: |
143 |
- set LDR='ifort' |
144 |
-- set LDOPTS=' ' # add '-Wl,-M' to see load map |
145 |
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map |
146 |
- set FORTLIBS='-Vaxlib' |
147 |
- breaksw |
148 |
- case pgfortran: |
149 |
-@@ -426,12 +426,7 @@ |
150 |
- # Otherwise, attempt a link against shared object libs. |
151 |
- # See the 64 bit Atlas below for a way to fix the linker's |
152 |
- # not being able to locate -lf77blas, if that happens. |
153 |
-- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then |
154 |
-- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" |
155 |
-- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" |
156 |
-- else |
157 |
-- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" |
158 |
-- endif |
159 |
-+ set MATHLIBS=`${PKG_CONFIG} --libs blas` |
160 |
- set BLAS=' ' |
161 |
- breaksw |
162 |
- |
163 |
-@@ -465,13 +460,13 @@ |
164 |
- switch ($GMS_FORTRAN) |
165 |
- case gfortran: |
166 |
- set LDR='gfortran' |
167 |
-- set LDOPTS=' ' |
168 |
-+ set gentoo-LDOPTS=' ' |
169 |
- set FORTLIBS=' ' |
170 |
- if ($GMS_OPENMP == true) set LDOPTS="$LDOPTS -fopenmp" |
171 |
- breaksw |
172 |
- case ifort: |
173 |
- set LDR='ifort' |
174 |
-- set LDOPTS='-i8' # -Wl,-M generates a load map |
175 |
-+ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map |
176 |
- # this auxiliary library seems to have disappeared in ifort 10 |
177 |
- set FORTLIBS=' ' |
178 |
- if ($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib' |
179 |
-@@ -616,13 +611,7 @@ |
180 |
- # ln -s liblapack_atlas.so.3.0 liblapack.so |
181 |
- # ln -s liblapack.so.3.0 liblapack.so |
182 |
- # It is strange the RPM's don't do these soft links for us. |
183 |
-- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then |
184 |
-- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" |
185 |
-- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" |
186 |
-- else |
187 |
-- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" |
188 |
-- if ($CCHEM == true) set MATHLIBS="$MATHLIBS -llapack" |
189 |
-- endif |
190 |
-+ set MATHLIBS=`${PKG_CONFIG} --libs blas` |
191 |
- set BLAS=' ' |
192 |
- breaksw |
193 |
- |
194 |
-diff -urN gamess.orig/runall gamess/runall |
195 |
---- gamess.orig/runall 2012-02-03 03:55:01.000000000 +0400 |
196 |
-+++ gamess/runall 2016-11-29 11:28:19.069151991 +0300 |
197 |
-@@ -46,7 +46,7 @@ |
198 |
- xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM |
199 |
- sleep 2 |
200 |
- else |
201 |
-- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log |
202 |
-+ rungms exam$NUM $VERNO 1 >& exam$NUM.log |
203 |
- endif |
204 |
- @ i++ |
205 |
- end |
206 |
-diff -urN gamess.orig/rungms gamess/rungms |
207 |
---- gamess.orig/rungms 2016-10-08 17:16:14.000000000 +0300 |
208 |
-+++ gamess/rungms 2016-11-29 11:28:19.070151993 +0300 |
209 |
-@@ -61,9 +61,9 @@ |
210 |
- # See also a very old LoadLeveler "ll-gms" for some IBM systems. |
211 |
- # |
212 |
- set TARGET=sockets |
213 |
--set SCR=/scr/$USER |
214 |
--set USERSCR=/u1/$USER/scr |
215 |
--set GMSPATH=/u1/mike/gamess |
216 |
-+set SCR=`pwd` |
217 |
-+set USERSCR=`pwd` |
218 |
-+set GMSPATH=/usr/bin |
219 |
- # |
220 |
- set JOB=$1 # name of the input file xxx.inp, give only the xxx part |
221 |
- set VERNO=$2 # revision number of the executable created by 'lked' step |
222 |
|
223 |
diff --git a/sci-chemistry/gamess/gamess-20161808.1.ebuild b/sci-chemistry/gamess/gamess-20161808.1.ebuild |
224 |
deleted file mode 100644 |
225 |
index 2cfc5747f..000000000 |
226 |
--- a/sci-chemistry/gamess/gamess-20161808.1.ebuild |
227 |
+++ /dev/null |
228 |
@@ -1,342 +0,0 @@ |
229 |
-# Copyright 1999-2016 Gentoo Foundation |
230 |
-# Distributed under the terms of the GNU General Public License v2 |
231 |
- |
232 |
-EAPI=6 |
233 |
- |
234 |
-inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs |
235 |
- |
236 |
-DESCRIPTION="A powerful quantum chemistry package" |
237 |
-HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" |
238 |
-SRC_URI=" |
239 |
- ${P}.tar.gz |
240 |
- qmmm-tinker? ( tinker.tar.gz )" |
241 |
- |
242 |
-SLOT="0" |
243 |
-LICENSE="gamess" |
244 |
-# NOTE: PLEASE do not stabilize gamess. It does not make sense |
245 |
-# since the tarball has fetch restrictions and upstream only |
246 |
-# provides the latest version. In other words: As soon as a |
247 |
-# new version comes out the stable version will be useless since |
248 |
-# users can not get at the tarball any more. |
249 |
-KEYWORDS="~amd64 ~x86" |
250 |
-IUSE="mpi neo pax_kernel qmmm-tinker" |
251 |
- |
252 |
-CDEPEND=" |
253 |
- app-shells/tcsh |
254 |
- mpi? ( virtual/mpi ) |
255 |
- virtual/blas" |
256 |
-DEPEND="${CDEPEND} |
257 |
- virtual/pkgconfig" |
258 |
-RDEPEND="${CDEPEND} |
259 |
- net-misc/openssh" |
260 |
- |
261 |
-S="${WORKDIR}/${PN}" |
262 |
- |
263 |
-RESTRICT="fetch" |
264 |
- |
265 |
-GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" |
266 |
-GAMESS_VERSION="18 AUG 2016 (R1)" |
267 |
- |
268 |
-pkg_nofetch() { |
269 |
- echo |
270 |
- elog "Please download ${PN}-current.tar.gz from" |
271 |
- elog "${GAMESS_DOWNLOAD}." |
272 |
- elog "Be sure to select the version ${GAMESS_VERSION} tarball!!" |
273 |
- elog "Then move the tarball to" |
274 |
- elog "${DISTDIR}/${P}.tar.gz" |
275 |
- if use qmmm-tinker ; then |
276 |
- elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z" |
277 |
- elog "and place tinker.tar.Z to ${DISTDIR}" |
278 |
- fi |
279 |
- echo |
280 |
-} |
281 |
- |
282 |
-get_fcomp() { |
283 |
- case $(tc-getFC) in |
284 |
- *gfortran* ) |
285 |
- FCOMP="gfortran" ;; |
286 |
- ifort ) |
287 |
- FCOMP="ifc" ;; |
288 |
- * ) |
289 |
- FCOMP=$(tc-getFC) ;; |
290 |
- esac |
291 |
-} |
292 |
- |
293 |
-pkg_setup() { |
294 |
- fortran-2_pkg_setup |
295 |
- get_fcomp |
296 |
- # currently amd64 is only supported with gfortran |
297 |
- if [[ "${ARCH}" == "amd64" ]] && [[ ${FCOMP} != *gfortran* ]]; |
298 |
- then die "You will need gfortran to compile gamess on amd64" |
299 |
- fi |
300 |
- |
301 |
- # note about qmmm-tinker |
302 |
- if use qmmm-tinker; then |
303 |
- einfo "By default MM subsistem is restricted to 1000 atoms" |
304 |
- einfo "if you want larger MM subsystems then you should set" |
305 |
- einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf" |
306 |
- einfo "By default maximum number of atom classes types and size of" |
307 |
- einfo "hessian are restricted to 250, 500 and 1000000 respectively" |
308 |
- einfo "If you want larger sizes set:" |
309 |
- einfo "QMMM_GAMESS_MAXCLASS" |
310 |
- einfo "QMMM_GAMESS_MAXCTYP" |
311 |
- einfo "QMMM_GAMESS_MAXHESS" |
312 |
- einfo "in your make.conf" |
313 |
- fi |
314 |
- |
315 |
- #note about mpi |
316 |
- if use mpi; then |
317 |
- ewarn "" |
318 |
- ewarn "You should adjust rungms script for your mpi implentation" |
319 |
- ewarn "because deafult one will not work" |
320 |
- ewarn "" |
321 |
- fi |
322 |
-} |
323 |
- |
324 |
-src_unpack() { |
325 |
- unpack ${A} |
326 |
- |
327 |
- if use qmmm-tinker; then |
328 |
- mv tinker gamess/ || die "failed to move tinker directory" |
329 |
- fi |
330 |
-} |
331 |
- |
332 |
-src_prepare() { |
333 |
- tc-export PKG_CONFIG |
334 |
- # apply LINUX-arch patches to gamess makesfiles |
335 |
- epatch "${FILESDIR}/${P}.gentoo.patch" |
336 |
- eapply_user |
337 |
- # select arch |
338 |
- # NOTE: please leave lked alone; it should be good as is!! |
339 |
- cd "${S}" |
340 |
- local active_arch; |
341 |
- if [[ "${ARCH}" == "amd64" ]]; then |
342 |
- active_arch="linux64"; |
343 |
- else |
344 |
- active_arch="linux32"; |
345 |
- fi |
346 |
- |
347 |
- # for hardened-gcc let't turn off ssp, since it breakes |
348 |
- # a few routines |
349 |
- if use pax_kernel && [[ ${FCOMP} == g77 ]]; then |
350 |
- FFLAGS="${FFLAGS} -fno-stack-protector-all" |
351 |
- fi |
352 |
- |
353 |
- # Enable mpi stuff |
354 |
- if use mpi; then |
355 |
- sed -e "s:set COMM = sockets:set COMM = mpi:g" \ |
356 |
- -i ddi/compddi || die "Enabling mpi build failed" |
357 |
- sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH = '-I/usr/include ':g" \ |
358 |
- -i ddi/compddi || die "Enabling mpi build failed" |
359 |
- sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \ |
360 |
- -i lked || die "Enabling mpi build failed" |
361 |
- fi |
362 |
- |
363 |
- # enable NEO |
364 |
- if use neo; then |
365 |
- sed -e "s:NEO=false:NEO=true:" -i compall lked || \ |
366 |
- die "Failed to enable NEO code" |
367 |
- else |
368 |
- sed -e "s:NEO=true:NEO=false:" -i compall lked || \ |
369 |
- die "Failed to disable NEO code" |
370 |
- fi |
371 |
- # enable GAMESS-qmmm |
372 |
- if use qmmm-tinker; then |
373 |
- epatch "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch" |
374 |
- sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \ |
375 |
- die "Failed to enable TINKER code" |
376 |
- if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then |
377 |
- einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000" |
378 |
- else |
379 |
- einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM" |
380 |
- sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \ |
381 |
- -i tinker/sizes.i \ |
382 |
- || die "Setting QMMM_GAMESS_MAXMM failed" |
383 |
- sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \ |
384 |
- -i source/inputb.src \ |
385 |
- || die "Setting QMMM_GAMESS_MAXMM failed" |
386 |
- fi |
387 |
- if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then |
388 |
- einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250" |
389 |
- else |
390 |
- sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \ |
391 |
- -i tinker/sizes.i \ |
392 |
- || die "Setting QMMM_GAMESS_MAXCLASS failed" |
393 |
- fi |
394 |
- if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then |
395 |
- einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500" |
396 |
- else |
397 |
- sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \ |
398 |
- -i tinker/sizes.i \ |
399 |
- || die "Setting QMMM_GAMESS_MAXCTYP failed" |
400 |
- fi |
401 |
- if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then |
402 |
- einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000" |
403 |
- else |
404 |
- sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \ |
405 |
- -i tinker/sizes.i \ |
406 |
- || die "Setting QMMM_GAMESS_MAXHESS failed" |
407 |
- fi |
408 |
- fi |
409 |
- # create proper activate sourcefile |
410 |
- cp "./tools/actvte.code" "./tools/actvte.f" || \ |
411 |
- die "Failed to create actvte.f" |
412 |
- sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ |
413 |
- die "Failed to perform UNX substitutions in actvte.f" |
414 |
- |
415 |
- # fix GAMESS' compall script to use proper CC |
416 |
- sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \ |
417 |
- -i compall || die "Failed setting up compall script" |
418 |
- |
419 |
- # insert proper FFLAGS into GAMESS' comp makefile |
420 |
- # in case we're using ifc let's strip all the gcc |
421 |
- # specific stuff |
422 |
- if [[ ${FCOMP} == "ifort" ]]; then |
423 |
- sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ |
424 |
- -i comp || die "Failed setting up comp script" |
425 |
- elif ! use x86; then |
426 |
- sed -e "s/-malign-double //" \ |
427 |
- -e "s/gentoo-OPT='-O2'/OPT='${FFLAGS}'/" \ |
428 |
- -i comp || die "Failed setting up comp script" |
429 |
- else |
430 |
- sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ |
431 |
- -i comp || die "Failed setting up comp script" |
432 |
- fi |
433 |
- |
434 |
- # fix up GAMESS' linker script; |
435 |
- sed -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ |
436 |
- -i lked || die "Failed setting up lked script" |
437 |
- # fix up GAMESS' ddi TCP/IP socket build |
438 |
- sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ |
439 |
- -i ddi/compddi || die "Failed setting up compddi script" |
440 |
- # Creating install.info |
441 |
- cat > install.info <<-EOF |
442 |
- #!/bin/csh |
443 |
- setenv GMS_PATH $WORKDIR/gamess |
444 |
- setenv GMS_BUILD_DIR $WORKDIR/gamess |
445 |
- setenv GMS_TARGET $active_arch |
446 |
- setenv GMS_FORTRAN $FCOMP |
447 |
- setenv GMS_GFORTRAN_VERNO $(gcc-major-version).$(gcc-minor-version) |
448 |
- setenv GMS_MATHLIB atlas |
449 |
- setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas |
450 |
- setenv GMS_DDI_COMM sockets |
451 |
- setenv GMS_LIBCCHEM false |
452 |
- setenv GMS_PHI false |
453 |
- setenv GMS_SHMTYPE sysv |
454 |
- setenv GMS_OPENMP false |
455 |
- EOF |
456 |
- |
457 |
-} |
458 |
- |
459 |
-src_compile() { |
460 |
- # build actvte |
461 |
- cd "${S}"/tools |
462 |
- ${FCOMP} -o actvte.x actvte.f || \ |
463 |
- die "Failed to compile actvte.x" |
464 |
- |
465 |
- # for hardened (PAX) users and ifc we need to turn |
466 |
- # MPROTECT off |
467 |
- if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then |
468 |
- pax-mark -PemRxS actvte.x |
469 |
- fi |
470 |
- |
471 |
- # build gamess |
472 |
- cd "${S}" |
473 |
- ./compall || die "compall failed" |
474 |
- |
475 |
- # build the ddi TCP/IP socket stuff |
476 |
- cd ${S}/"ddi" |
477 |
- ./compddi || die "compddi failed" |
478 |
- |
479 |
- # finally, link it all together |
480 |
- cd "${S}" |
481 |
- ./lked || die "lked failed" |
482 |
- |
483 |
- # for hardened (PAX) users and ifc we need to turn |
484 |
- # MPROTECT off |
485 |
- if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then |
486 |
- pax-mark -PemRxS ${PN}.00.x |
487 |
- fi |
488 |
-} |
489 |
- |
490 |
-src_install() { |
491 |
- # the executables |
492 |
- dobin ${PN}.00.x rungms gms-files.csh \ |
493 |
- || die "Failed installing binaries" |
494 |
- if use !mpi; then |
495 |
- dobin ddi/ddikick.x \ |
496 |
- || die "Failed installing binaries" |
497 |
- fi |
498 |
- |
499 |
- # the docs |
500 |
- dodoc *.DOC qmnuc/*.DOC |
501 |
- |
502 |
- # install ericftm |
503 |
- insinto /usr/share/${PN} |
504 |
- doins auxdata/ericfmt.dat |
505 |
- |
506 |
- # install mcpdata |
507 |
- insinto /usr/share/${PN}/MCP |
508 |
- doins auxdata/MCP/* |
509 |
- |
510 |
- # install BASES |
511 |
- insinto /usr/share/${PN}/BASES |
512 |
- doins auxdata/BASES/* |
513 |
- |
514 |
- # install QUANPOL |
515 |
- insinto /usr/share/${PN}/QUANPOL |
516 |
- doins auxdata/QUANPOL/* |
517 |
- |
518 |
- # install tinker params in case of qmmm |
519 |
- if use qmmm-tinker ; then |
520 |
- dodoc tinker/simomm.doc |
521 |
- insinto /usr/share/${PN} |
522 |
- doins -r tinker/params51 |
523 |
- fi |
524 |
- |
525 |
- # install the tests the user should run, and |
526 |
- # fix up the runscript; also grab a copy of rungms |
527 |
- # so the user is ready to run the tests |
528 |
- insinto /usr/share/${PN}/tests |
529 |
- insopts -m0644 |
530 |
- doins -r tests/* |
531 |
- insopts -m0744 |
532 |
- doins runall |
533 |
- #doins tools/checktst/checktst tools/checktst/chkabs || \ |
534 |
- # die "Failed to install main test checker" |
535 |
- #doins tools/checktst/exam* || \ |
536 |
- # die "Failed to install individual test files" |
537 |
- |
538 |
- insinto /usr/share/${PN}/neotests |
539 |
- insopts -m0644 |
540 |
- doins -r qmnuc/neotests/* |
541 |
-} |
542 |
- |
543 |
-pkg_postinst() { |
544 |
- echo |
545 |
- einfo "Before you use GAMESS for any serious work you HAVE" |
546 |
- einfo "to run the supplied test files located in" |
547 |
- einfo "/usr/share/gamess/tests and check them thoroughly." |
548 |
- einfo "Otherwise all scientific publications resulting from" |
549 |
- einfo "your GAMESS runs should be immediately rejected :)" |
550 |
- einfo "To do so copy the content of /usr/share/gamess/tests" |
551 |
- einfo "to some temporary location and execute './runall'. " |
552 |
- einfo "Then run the checktst script in the same directory to" |
553 |
- einfo "validate the tests." |
554 |
- einfo "Please consult TEST.DOC and the other docs!" |
555 |
- |
556 |
- if [[ ${FCOMP} == "ifort" ]]; then |
557 |
- echo |
558 |
- ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" |
559 |
- ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" |
560 |
- ewarn "compilers UNLESS you can run through ALL of the " |
561 |
- ewarn "test cases (see above) successfully." |
562 |
- fi |
563 |
- |
564 |
- echo |
565 |
- einfo "If you want to run on more than a single CPU" |
566 |
- einfo "you will have to acquaint yourself with the way GAMESS" |
567 |
- einfo "does multiprocessor runs and adjust rungms according to" |
568 |
- einfo "your target network architecture." |
569 |
- echo |
570 |
-} |