1 |
markusle 08/05/08 17:42:47 |
2 |
|
3 |
Modified: ChangeLog |
4 |
Added: gamess-20080411.1.ebuild |
5 |
Removed: gamess-20060907.4.ebuild gamess-20070324.1.ebuild |
6 |
Log: |
7 |
Version bump (fixes bug #220855). |
8 |
(Portage version: 2.1.5_rc7) |
9 |
|
10 |
Revision Changes Path |
11 |
1.25 sci-chemistry/gamess/ChangeLog |
12 |
|
13 |
file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?rev=1.25&view=markup |
14 |
plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?rev=1.25&content-type=text/plain |
15 |
diff : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/ChangeLog?r1=1.24&r2=1.25 |
16 |
|
17 |
Index: ChangeLog |
18 |
=================================================================== |
19 |
RCS file: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v |
20 |
retrieving revision 1.24 |
21 |
retrieving revision 1.25 |
22 |
diff -u -r1.24 -r1.25 |
23 |
--- ChangeLog 18 Mar 2008 21:35:53 -0000 1.24 |
24 |
+++ ChangeLog 8 May 2008 17:42:47 -0000 1.25 |
25 |
@@ -1,6 +1,15 @@ |
26 |
# ChangeLog for sci-chemistry/gamess |
27 |
# Copyright 1999-2008 Gentoo Foundation; Distributed under the GPL v2 |
28 |
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.24 2008/03/18 21:35:53 markusle Exp $ |
29 |
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.25 2008/05/08 17:42:47 markusle Exp $ |
30 |
+ |
31 |
+*gamess-20080411.1 (08 May 2008) |
32 |
+ |
33 |
+ 08 May 2008; Markus Dittrich <markusle@g.o> |
34 |
+ -files/gamess-20060907.4.gentoo.patch, |
35 |
+ -files/gamess-20070324.1.gentoo.patch, |
36 |
+ +files/gamess-20080411.1.gentoo.patch, -gamess-20060907.4.ebuild, |
37 |
+ -gamess-20070324.1.ebuild, +gamess-20080411.1.ebuild: |
38 |
+ Version bump (fixes bug #220855). |
39 |
|
40 |
*gamess-20070324.6 (18 Mar 2008) |
41 |
|
42 |
|
43 |
|
44 |
|
45 |
1.1 sci-chemistry/gamess/gamess-20080411.1.ebuild |
46 |
|
47 |
file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/gamess-20080411.1.ebuild?rev=1.1&view=markup |
48 |
plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/gamess/gamess-20080411.1.ebuild?rev=1.1&content-type=text/plain |
49 |
|
50 |
Index: gamess-20080411.1.ebuild |
51 |
=================================================================== |
52 |
# Copyright 1999-2008 Gentoo Foundation |
53 |
# Distributed under the terms of the GNU General Public License v2 |
54 |
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20080411.1.ebuild,v 1.1 2008/05/08 17:42:47 markusle Exp $ |
55 |
|
56 |
inherit eutils toolchain-funcs fortran flag-o-matic |
57 |
|
58 |
DESCRIPTION="A powerful quantum chemistry package" |
59 |
LICENSE="gamess" |
60 |
HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" |
61 |
SRC_URI="${P}.tar.gz" |
62 |
|
63 |
SLOT="0" |
64 |
KEYWORDS="~ppc ~x86 ~amd64" |
65 |
IUSE="hardened" |
66 |
|
67 |
RESTRICT="fetch" |
68 |
|
69 |
DEPEND="app-shells/tcsh |
70 |
hardened? ( sys-apps/paxctl ) |
71 |
virtual/blas" |
72 |
|
73 |
RDEPEND="${DEPEND} |
74 |
net-misc/openssh" |
75 |
|
76 |
S="${WORKDIR}/${PN}" |
77 |
|
78 |
GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" |
79 |
GAMESS_VERSION="11 APR 2008 (R1)" |
80 |
FORTRAN="ifc g77 gfortran" |
81 |
|
82 |
pkg_nofetch() { |
83 |
echo |
84 |
einfo "Please download ${PN}-current.tar.gz from" |
85 |
einfo "${GAMESS_DOWNLOAD}." |
86 |
einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!" |
87 |
einfo "Then move the tarball to" |
88 |
einfo "${DISTDIR}/${P}.tar.gz" |
89 |
echo |
90 |
} |
91 |
|
92 |
pkg_setup() { |
93 |
fortran_pkg_setup |
94 |
|
95 |
# currently amd64 is only supported with gfortran |
96 |
if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]]; |
97 |
then die "You will need gfortran to compile gamess on amd64" |
98 |
fi |
99 |
} |
100 |
|
101 |
src_unpack() { |
102 |
unpack ${A} |
103 |
|
104 |
# apply LINUX-arch patches to gamess makesfiles |
105 |
epatch "${FILESDIR}"/${P}.gentoo.patch |
106 |
|
107 |
# select arch |
108 |
# NOTE: please leave lked alone; it should be good as is!! |
109 |
cd "${S}" |
110 |
local active_arch; |
111 |
if [[ "${ARCH}" == "amd64" ]]; then |
112 |
active_arch="linux64"; |
113 |
else |
114 |
active_arch="linux32"; |
115 |
fi |
116 |
sed -e "s:gentoo-target:${active_arch}:" \ |
117 |
-i comp compall ddi/compddi \ |
118 |
|| die "Failed to select proper architecure" |
119 |
|
120 |
# for hardened-gcc let't turn off ssp, since it breakes |
121 |
# a few routines |
122 |
if use hardened && [[ "${FORTRANC}" = "g77" ]]; then |
123 |
FFLAGS="${FFLAGS} -fno-stack-protector-all" |
124 |
fi |
125 |
|
126 |
# enable NEO |
127 |
sed -e "s:NEO=false:NEO=true:" -i compall lked || \ |
128 |
die "Failed to enable NEO code" |
129 |
|
130 |
# greate proper activate sourcefile |
131 |
cp "./tools/actvte.code" "./tools/actvte.f" || \ |
132 |
die || "Failed to create actvte.f" |
133 |
sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ |
134 |
die || "Failed to perform UNX substitutions in actvte.f" |
135 |
|
136 |
# fix GAMESS' compall script to use proper CC |
137 |
sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \ |
138 |
-i compall || die "Failed setting up compall script" |
139 |
|
140 |
# insert proper FFLAGS into GAMESS' comp makefile |
141 |
# in case we're using ifc let's strip all the gcc |
142 |
# specific stuff |
143 |
if [[ "${FORTRANC}" == "ifc" ]]; then |
144 |
sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ |
145 |
-e "s/gentoo-g77/${FORTRANC}/" \ |
146 |
-i comp || die "Failed setting up comp script" |
147 |
elif ! use x86; then |
148 |
sed -e "s/-malign-double //" \ |
149 |
-e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ |
150 |
-e "s/gentoo-g77/${FORTRANC}/" \ |
151 |
-i comp || die "Failed setting up comp script" |
152 |
else |
153 |
sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ |
154 |
-e "s/gentoo-g77/${FORTRANC}/" \ |
155 |
-i comp || die "Failed setting up comp script" |
156 |
fi |
157 |
|
158 |
# fix up GAMESS' linker script; |
159 |
sed -e "s/gentoo-g77/${FORTRANC}/" \ |
160 |
-e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ |
161 |
-i lked || die "Failed setting up lked script" |
162 |
|
163 |
# fix up GAMESS' ddi TCP/IP socket build |
164 |
sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ |
165 |
-e "s/gentoo-g77/${FORTRANC}/" \ |
166 |
-i ddi/compddi || die "Failed setting up compddi script" |
167 |
|
168 |
# fix up the checker scripts for gamess tests |
169 |
sed -e "s:set GMSPATH:#set GMSPATH:g" \ |
170 |
-e "s:\$GMSPATH/tools/checktst:.:g" \ |
171 |
-i tools/checktst/checktst |
172 |
} |
173 |
|
174 |
src_compile() { |
175 |
# build actvte |
176 |
cd "${S}"/tools |
177 |
"${FORTRANC}" -o actvte.x actvte.f || \ |
178 |
die "Failed to compile actvte.x" |
179 |
|
180 |
# for hardened (PAX) users and ifc we need to turn |
181 |
# MPROTECT off |
182 |
if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then |
183 |
/sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ |
184 |
die "paxctl failed on actvte.x" |
185 |
fi |
186 |
|
187 |
# build gamess |
188 |
cd "${S}" |
189 |
./compall || die "compall failed" |
190 |
|
191 |
# build the ddi TCP/IP socket stuff |
192 |
cd ${S}/"ddi" |
193 |
./compddi || die "compddi failed" |
194 |
|
195 |
# finally, link it all together |
196 |
cd "${S}" |
197 |
./lked || die "lked failed" |
198 |
|
199 |
# for hardened (PAX) users and ifc we need to turn |
200 |
# MPROTECT off |
201 |
if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then |
202 |
/sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ |
203 |
die "paxctl failed on actvte.x" |
204 |
fi |
205 |
} |
206 |
|
207 |
src_install() { |
208 |
# the executables |
209 |
dobin ${PN}.00.x ddi/ddikick.x rungms \ |
210 |
|| die "Failed installing binaries" |
211 |
|
212 |
# the docs |
213 |
dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" |
214 |
|
215 |
# install ericftm |
216 |
insinto /usr/share/${PN}/ericfmt |
217 |
doins ericfmt.dat || die "Failed installing ericfmt.dat" |
218 |
|
219 |
# install mcpdata |
220 |
insinto /usr/share/${PN}/mcpdata |
221 |
doins mcpdata/* || die "Failed installing mcpdata" |
222 |
|
223 |
# install the tests the user should run, and |
224 |
# fix up the runscript; also grab a copy of rungms |
225 |
# so the user is ready to run the tests |
226 |
insinto /usr/share/${PN}/tests |
227 |
insopts -m0644 |
228 |
doins tests/* || die "Failed installing tests" |
229 |
insopts -m0744 |
230 |
doins runall || die "Failed installing tests" |
231 |
doins tools/checktst/checktst tools/checktst/chkabs || \ |
232 |
die "Failed to install main test checker" |
233 |
doins tools/checktst/exam* || \ |
234 |
die "Failed to install individual test files" |
235 |
|
236 |
insinto /usr/share/${PN}/neotests |
237 |
insopts -m0644 |
238 |
doins -r qmnuc/neotests/* || die "Failed to install NEO tests" |
239 |
} |
240 |
|
241 |
pkg_postinst() { |
242 |
echo |
243 |
einfo "Before you use GAMESS for any serious work you HAVE" |
244 |
einfo "to run the supplied test files located in" |
245 |
einfo "/usr/share/gamess/tests and check them thoroughly." |
246 |
einfo "Otherwise all scientific publications resulting from" |
247 |
einfo "your GAMESS runs should be immediately rejected :)" |
248 |
einfo "To do so copy the content of /usr/share/gamess/tests" |
249 |
einfo "to some temporary location and execute './runall'. " |
250 |
einfo "Then run the checktst script in the same directory to" |
251 |
einfo "validate the tests." |
252 |
einfo "Please consult TEST.DOC and the other docs!" |
253 |
|
254 |
if [[ "${FORTRANC}" == "ifc" ]]; then |
255 |
echo |
256 |
ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" |
257 |
ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" |
258 |
ewarn "compilers UNLESS you can run through ALL of the " |
259 |
ewarn "test cases (see above) successfully." |
260 |
fi |
261 |
|
262 |
echo |
263 |
einfo "If you want to run on more than a single CPU" |
264 |
einfo "you will have to acquaint yourself with the way GAMESS" |
265 |
einfo "does multiprocessor runs and adjust rungms according to" |
266 |
einfo "your target network architecture." |
267 |
echo |
268 |
} |
269 |
|
270 |
|
271 |
|
272 |
-- |
273 |
gentoo-commits@l.g.o mailing list |