| 1 |
alexxy 11/01/23 12:42:59 |
| 2 |
|
| 3 |
Modified: ChangeLog |
| 4 |
Added: gamess-20101001.1-r1.ebuild |
| 5 |
Removed: gamess-20101001.1.ebuild |
| 6 |
Log: |
| 7 |
[sci-chemistry/gamess] Fix neo build |
| 8 |
|
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(Portage version: 2.2.0_alpha18_p3/cvs/Linux x86_64) |
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|
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Revision Changes Path |
| 12 |
1.49 sci-chemistry/gamess/ChangeLog |
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|
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file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/ChangeLog?rev=1.49&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/ChangeLog?rev=1.49&content-type=text/plain |
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diff : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/ChangeLog?r1=1.48&r2=1.49 |
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|
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Index: ChangeLog |
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=================================================================== |
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RCS file: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v |
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retrieving revision 1.48 |
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retrieving revision 1.49 |
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diff -u -r1.48 -r1.49 |
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--- ChangeLog 29 Dec 2010 18:31:56 -0000 1.48 |
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+++ ChangeLog 23 Jan 2011 12:42:58 -0000 1.49 |
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@@ -1,6 +1,12 @@ |
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# ChangeLog for sci-chemistry/gamess |
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-# Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2 |
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-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.48 2010/12/29 18:31:56 alexxy Exp $ |
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+# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2 |
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+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.49 2011/01/23 12:42:58 alexxy Exp $ |
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+ |
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+*gamess-20101001.1-r1 (23 Jan 2011) |
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+ |
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+ 23 Jan 2011; Alexey Shvetsov <alexxy@g.o> -gamess-20101001.1.ebuild, |
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+ +gamess-20101001.1-r1.ebuild, +files/gamess-neo-fix.patch: |
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+ Fix neo build for gamess |
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|
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29 Dec 2010; Alexey Shvetsov <alexxy@g.o> |
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-gamess-20090112.1-r1.ebuild, -files/gamess-20090112.1.gentoo.patch, |
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|
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|
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|
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1.1 sci-chemistry/gamess/gamess-20101001.1-r1.ebuild |
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|
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file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/gamess-20101001.1-r1.ebuild?rev=1.1&view=markup |
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plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/gamess/gamess-20101001.1-r1.ebuild?rev=1.1&content-type=text/plain |
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|
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Index: gamess-20101001.1-r1.ebuild |
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=================================================================== |
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# Copyright 1999-2011 Gentoo Foundation |
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# Distributed under the terms of the GNU General Public License v2 |
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# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20101001.1-r1.ebuild,v 1.1 2011/01/23 12:42:58 alexxy Exp $ |
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|
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EAPI="3" |
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|
| 57 |
inherit eutils toolchain-funcs flag-o-matic |
| 58 |
|
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DESCRIPTION="A powerful quantum chemistry package" |
| 60 |
LICENSE="gamess" |
| 61 |
HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" |
| 62 |
SRC_URI=" |
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${P}.tar.gz |
| 64 |
qmmm-tinker? ( tinker.tar.Z )" |
| 65 |
|
| 66 |
SLOT="0" |
| 67 |
# NOTE: PLEASE do not stabilize gamess. It does not make sense |
| 68 |
# since the tarball has fetch restrictions and upstream only |
| 69 |
# provides the latest version. In other words: As soon as a |
| 70 |
# new version comes out the stable version will be useless since |
| 71 |
# users can not get at the tarball any more. |
| 72 |
KEYWORDS="~amd64 ~ppc ~x86" |
| 73 |
IUSE="hardened mpi neo qmmm-tinker" |
| 74 |
|
| 75 |
CDEPEND="app-shells/tcsh |
| 76 |
hardened? ( sys-apps/paxctl ) |
| 77 |
mpi? ( virtual/mpi ) |
| 78 |
virtual/blas" |
| 79 |
DEPEND="${CDEPEND} |
| 80 |
dev-util/pkgconfig" |
| 81 |
RDEPEND="${CDEPEND} |
| 82 |
net-misc/openssh" |
| 83 |
|
| 84 |
S="${WORKDIR}/${PN}" |
| 85 |
|
| 86 |
RESTRICT="fetch" |
| 87 |
|
| 88 |
GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" |
| 89 |
GAMESS_VERSION="1 OCT 2010 (R1)" |
| 90 |
|
| 91 |
pkg_nofetch() { |
| 92 |
echo |
| 93 |
elog "Please download ${PN}-current.tar.gz from" |
| 94 |
elog "${GAMESS_DOWNLOAD}." |
| 95 |
elog "Be sure to select the version ${GAMESS_VERSION} tarball!!" |
| 96 |
elog "Then move the tarball to" |
| 97 |
elog "${DISTDIR}/${P}.tar.gz" |
| 98 |
if use qmmm-tinker ; then |
| 99 |
elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z" |
| 100 |
elog "and place tinker.tar.Z to ${DISTDIR}" |
| 101 |
fi |
| 102 |
echo |
| 103 |
} |
| 104 |
|
| 105 |
get_fcomp() { |
| 106 |
case $(tc-getFC) in |
| 107 |
*gfortran* ) |
| 108 |
FCOMP="gfortran" ;; |
| 109 |
ifort ) |
| 110 |
FCOMP="ifc" ;; |
| 111 |
* ) |
| 112 |
FCOMP=$(tc-getFC) ;; |
| 113 |
esac |
| 114 |
} |
| 115 |
|
| 116 |
pkg_setup() { |
| 117 |
get_fcomp |
| 118 |
# currently amd64 is only supported with gfortran |
| 119 |
if [[ "${ARCH}" == "amd64" ]] && [[ ${FCOMP} != *gfortran* ]]; |
| 120 |
then die "You will need gfortran to compile gamess on amd64" |
| 121 |
fi |
| 122 |
|
| 123 |
# note about qmmm-tinker |
| 124 |
if use qmmm-tinker; then |
| 125 |
einfo "By default MM subsistem is restricted to 1000 atoms" |
| 126 |
einfo "if you want larger MM subsystems then you should set" |
| 127 |
einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf" |
| 128 |
einfo "By default maximum number of atom classes types and size of" |
| 129 |
einfo "hessian are restricted to 250, 500 and 1000000 respectively" |
| 130 |
einfo "If you want larger sizes set:" |
| 131 |
einfo "QMMM_GAMESS_MAXCLASS" |
| 132 |
einfo "QMMM_GAMESS_MAXCTYP" |
| 133 |
einfo "QMMM_GAMESS_MAXHESS" |
| 134 |
einfo "in your make.conf" |
| 135 |
fi |
| 136 |
|
| 137 |
#note about mpi |
| 138 |
if use mpi; then |
| 139 |
ewarn "" |
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ewarn "You should adjust rungms script for your mpi implentation" |
| 141 |
ewarn "because deafult one will not work" |
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ewarn "" |
| 143 |
fi |
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} |
| 145 |
|
| 146 |
src_unpack() { |
| 147 |
unpack ${A} |
| 148 |
|
| 149 |
if use qmmm-tinker; then |
| 150 |
mv tinker gamess/ || die "failed to move tinker directory" |
| 151 |
fi |
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} |
| 153 |
|
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src_prepare() { |
| 155 |
# apply LINUX-arch patches to gamess makesfiles |
| 156 |
epatch "${FILESDIR}"/${P}.gentoo.patch |
| 157 |
# select arch |
| 158 |
# NOTE: please leave lked alone; it should be good as is!! |
| 159 |
cd "${S}" |
| 160 |
local active_arch; |
| 161 |
if [[ "${ARCH}" == "amd64" ]]; then |
| 162 |
active_arch="linux64"; |
| 163 |
else |
| 164 |
active_arch="linux32"; |
| 165 |
fi |
| 166 |
|
| 167 |
# for hardened-gcc let't turn off ssp, since it breakes |
| 168 |
# a few routines |
| 169 |
if use hardened && [[ ${FCOMP} == g77 ]]; then |
| 170 |
FFLAGS="${FFLAGS} -fno-stack-protector-all" |
| 171 |
fi |
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|
| 173 |
# Enable mpi stuff |
| 174 |
if use mpi; then |
| 175 |
sed -e "s:set COMM = sockets:set COMM = mpi:g" \ |
| 176 |
-i ddi/compddi || die "Enabling mpi build failed" |
| 177 |
sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH = '-I/usr/include ':g" \ |
| 178 |
-i ddi/compddi || die "Enabling mpi build failed" |
| 179 |
sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \ |
| 180 |
-i lked || die "Enabling mpi build failed" |
| 181 |
fi |
| 182 |
|
| 183 |
# enable NEO |
| 184 |
if use neo; then |
| 185 |
epatch "${FILESDIR}/${PN}-neo-fix.patch" |
| 186 |
sed -e "s:NEO=false:NEO=true:" -i compall lked || \ |
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die "Failed to enable NEO code" |
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else |
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sed -e "s:NEO=true:NEO=false:" -i compall lked || \ |
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die "Failed to disable NEO code" |
| 191 |
fi |
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# enable GAMESS-qmmm |
| 193 |
if use qmmm-tinker; then |
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epatch "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch" |
| 195 |
sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \ |
| 196 |
die "Failed to enable TINKER code" |
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if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then |
| 198 |
einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000" |
| 199 |
else |
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einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM" |
| 201 |
sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \ |
| 202 |
-i tinker/sizes.i \ |
| 203 |
|| die "Setting QMMM_GAMESS_MAXMM failed" |
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sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \ |
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-i source/inputb.src \ |
| 206 |
|| die "Setting QMMM_GAMESS_MAXMM failed" |
| 207 |
fi |
| 208 |
if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then |
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einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250" |
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else |
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sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \ |
| 212 |
-i tinker/sizes.i \ |
| 213 |
|| die "Setting QMMM_GAMESS_MAXCLASS failed" |
| 214 |
fi |
| 215 |
if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then |
| 216 |
einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500" |
| 217 |
else |
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sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \ |
| 219 |
-i tinker/sizes.i \ |
| 220 |
|| die "Setting QMMM_GAMESS_MAXCTYP failed" |
| 221 |
fi |
| 222 |
if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then |
| 223 |
einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000" |
| 224 |
else |
| 225 |
sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \ |
| 226 |
-i tinker/sizes.i \ |
| 227 |
|| die "Setting QMMM_GAMESS_MAXHESS failed" |
| 228 |
fi |
| 229 |
fi |
| 230 |
# greate proper activate sourcefile |
| 231 |
cp "./tools/actvte.code" "./tools/actvte.f" || \ |
| 232 |
die "Failed to create actvte.f" |
| 233 |
sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ |
| 234 |
die "Failed to perform UNX substitutions in actvte.f" |
| 235 |
|
| 236 |
# fix GAMESS' compall script to use proper CC |
| 237 |
sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \ |
| 238 |
-i compall || die "Failed setting up compall script" |
| 239 |
|
| 240 |
# insert proper FFLAGS into GAMESS' comp makefile |
| 241 |
# in case we're using ifc let's strip all the gcc |
| 242 |
# specific stuff |
| 243 |
if [[ ${FCOMP} == "ifort" ]]; then |
| 244 |
sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ |
| 245 |
-i comp || die "Failed setting up comp script" |
| 246 |
elif ! use x86; then |
| 247 |
sed -e "s/-malign-double //" \ |
| 248 |
-e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ |
| 249 |
-i comp || die "Failed setting up comp script" |
| 250 |
else |
| 251 |
sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ |
| 252 |
-i comp || die "Failed setting up comp script" |
| 253 |
fi |
| 254 |
|
| 255 |
# fix up GAMESS' linker script; |
| 256 |
sed -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ |
| 257 |
-i lked || die "Failed setting up lked script" |
| 258 |
# fix up GAMESS' ddi TCP/IP socket build |
| 259 |
sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ |
| 260 |
-i ddi/compddi || die "Failed setting up compddi script" |
| 261 |
# Creating install.info |
| 262 |
cat > install.info <<-EOF |
| 263 |
#!/bin/csh |
| 264 |
setenv GMS_PATH $WORKDIR/gamess |
| 265 |
setenv GMS_TARGET $active_arch |
| 266 |
setenv GMS_FORTRAN $FCOMP |
| 267 |
setenv GMS_MATHLIB atlas |
| 268 |
setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas |
| 269 |
setenv GMS_DDI_COMM sockets |
| 270 |
EOF |
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|
| 272 |
} |
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|
| 274 |
src_compile() { |
| 275 |
# build actvte |
| 276 |
cd "${S}"/tools |
| 277 |
${FCOMP} -o actvte.x actvte.f || \ |
| 278 |
die "Failed to compile actvte.x" |
| 279 |
|
| 280 |
# for hardened (PAX) users and ifc we need to turn |
| 281 |
# MPROTECT off |
| 282 |
if [[ ${FCOMP} == "ifort" ]] && use hardened; then |
| 283 |
/sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ |
| 284 |
die "paxctl failed on actvte.x" |
| 285 |
fi |
| 286 |
|
| 287 |
# build gamess |
| 288 |
cd "${S}" |
| 289 |
./compall || die "compall failed" |
| 290 |
|
| 291 |
# build the ddi TCP/IP socket stuff |
| 292 |
cd ${S}/"ddi" |
| 293 |
./compddi || die "compddi failed" |
| 294 |
|
| 295 |
# finally, link it all together |
| 296 |
cd "${S}" |
| 297 |
./lked || die "lked failed" |
| 298 |
|
| 299 |
# for hardened (PAX) users and ifc we need to turn |
| 300 |
# MPROTECT off |
| 301 |
if [[ ${FCOMP} == "ifort" ]] && use hardened; then |
| 302 |
/sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ |
| 303 |
die "paxctl failed on actvte.x" |
| 304 |
fi |
| 305 |
} |
| 306 |
|
| 307 |
src_install() { |
| 308 |
# the executables |
| 309 |
dobin ${PN}.00.x rungms \ |
| 310 |
|| die "Failed installing binaries" |
| 311 |
if use !mpi; then |
| 312 |
dobin ddi/ddikick.x \ |
| 313 |
|| die "Failed installing binaries" |
| 314 |
fi |
| 315 |
|
| 316 |
# the docs |
| 317 |
dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" |
| 318 |
|
| 319 |
# install ericftm |
| 320 |
insinto /usr/share/${PN}/ericfmt |
| 321 |
doins ericfmt.dat || die "Failed installing ericfmt.dat" |
| 322 |
|
| 323 |
# install mcpdata |
| 324 |
insinto /usr/share/${PN}/mcpdata |
| 325 |
doins mcpdata/* || die "Failed installing mcpdata" |
| 326 |
|
| 327 |
# install tinker params in case of qmmm |
| 328 |
if use qmmm-tinker ; then |
| 329 |
dodoc tinker/simomm.doc || die "Failed installing docs" |
| 330 |
insinto /usr/share/${PN} |
| 331 |
doins -r tinker/params51 || die "Failed to install Tinker params" |
| 332 |
fi |
| 333 |
|
| 334 |
# install the tests the user should run, and |
| 335 |
# fix up the runscript; also grab a copy of rungms |
| 336 |
# so the user is ready to run the tests |
| 337 |
insinto /usr/share/${PN}/tests |
| 338 |
insopts -m0644 |
| 339 |
doins tests/* || die "Failed installing tests" |
| 340 |
insopts -m0744 |
| 341 |
doins runall || die "Failed installing tests" |
| 342 |
doins tools/checktst/checktst tools/checktst/chkabs || \ |
| 343 |
die "Failed to install main test checker" |
| 344 |
doins tools/checktst/exam* || \ |
| 345 |
die "Failed to install individual test files" |
| 346 |
|
| 347 |
insinto /usr/share/${PN}/neotests |
| 348 |
insopts -m0644 |
| 349 |
doins -r qmnuc/neotests/* || die "Failed to install NEO tests" |
| 350 |
} |
| 351 |
|
| 352 |
pkg_postinst() { |
| 353 |
echo |
| 354 |
einfo "Before you use GAMESS for any serious work you HAVE" |
| 355 |
einfo "to run the supplied test files located in" |
| 356 |
einfo "/usr/share/gamess/tests and check them thoroughly." |
| 357 |
einfo "Otherwise all scientific publications resulting from" |
| 358 |
einfo "your GAMESS runs should be immediately rejected :)" |
| 359 |
einfo "To do so copy the content of /usr/share/gamess/tests" |
| 360 |
einfo "to some temporary location and execute './runall'. " |
| 361 |
einfo "Then run the checktst script in the same directory to" |
| 362 |
einfo "validate the tests." |
| 363 |
einfo "Please consult TEST.DOC and the other docs!" |
| 364 |
|
| 365 |
if [[ ${FCOMP} == "ifort" ]]; then |
| 366 |
echo |
| 367 |
ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" |
| 368 |
ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" |
| 369 |
ewarn "compilers UNLESS you can run through ALL of the " |
| 370 |
ewarn "test cases (see above) successfully." |
| 371 |
fi |
| 372 |
|
| 373 |
echo |
| 374 |
einfo "If you want to run on more than a single CPU" |
| 375 |
einfo "you will have to acquaint yourself with the way GAMESS" |
| 376 |
einfo "does multiprocessor runs and adjust rungms according to" |
| 377 |
einfo "your target network architecture." |
| 378 |
echo |
| 379 |
} |
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