diff options
author | Danny van Dyk <kugelfang@gentoo.org> | 2007-01-07 02:18:58 +0000 |
---|---|---|
committer | Danny van Dyk <kugelfang@gentoo.org> | 2007-01-07 02:18:58 +0000 |
commit | 11ec8f486974f074bcb5494e2a91a787a82a065d (patch) | |
tree | 4585b2215978204ab21ed4fbfc884ebcd664ed78 /sci-chemistry | |
parent | QA: Removed unused versions. (diff) | |
download | gentoo-2-11ec8f486974f074bcb5494e2a91a787a82a065d.tar.gz gentoo-2-11ec8f486974f074bcb5494e2a91a787a82a065d.tar.bz2 gentoo-2-11ec8f486974f074bcb5494e2a91a787a82a065d.zip |
QA: Removed unused versions.
(Portage version: 2.1.2_pre2-r1)
(Signed Manifest commit)
Diffstat (limited to 'sci-chemistry')
-rw-r--r-- | sci-chemistry/gamess/Manifest | 34 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/digest-gamess-20060222.2 | 3 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/digest-gamess-20060222.5 | 3 | ||||
-rw-r--r-- | sci-chemistry/gamess/gamess-20060222.2.ebuild | 247 | ||||
-rw-r--r-- | sci-chemistry/gamess/gamess-20060222.5.ebuild | 209 |
5 files changed, 14 insertions, 482 deletions
diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest index 7b727ad135ca..5ca591fd97c8 100644 --- a/sci-chemistry/gamess/Manifest +++ b/sci-chemistry/gamess/Manifest @@ -1,3 +1,6 @@ +-----BEGIN PGP SIGNED MESSAGE----- +Hash: SHA1 + AUX comp-lked-20060222.2.patch 3547 RMD160 a8b1a0a2e671ded8ea6dc72880c6858822cb88f2 SHA1 27f5451cde2f332bc29b669afbc084de0402b748 SHA256 1cca96ac59a1756f25c90efae67bfa00606dbfb97722054ba322b0e66d0c0206 MD5 f35051be79ba967ce07ad02fcbcbccb1 files/comp-lked-20060222.2.patch 3547 RMD160 a8b1a0a2e671ded8ea6dc72880c6858822cb88f2 files/comp-lked-20060222.2.patch 3547 @@ -22,35 +25,26 @@ AUX rungms-runall-20060222.2.patch 2293 RMD160 22b884e347d08a2041006a7789a7e9daf MD5 8088ad360fe8b034b5b36deeac7a9a3b files/rungms-runall-20060222.2.patch 2293 RMD160 22b884e347d08a2041006a7789a7e9daf3d83483 files/rungms-runall-20060222.2.patch 2293 SHA256 6b995a78ca1b74e2936f553e8cc286303211d040c9f35a8c540f4b8ce88ae331 files/rungms-runall-20060222.2.patch 2293 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b62a9d4c6995f792e14b6a66d55360a7ced3dc43682d6b154cf7bc0636ff9539 gamess-20060222.2.ebuild 7646 -EBUILD gamess-20060222.5.ebuild 6160 RMD160 e015c592facca2de9ae4a3dbaa6f00bf0118be42 SHA1 761eca7fb5d402c952ac84609101717457882568 SHA256 43e567cceb37f5318a752e6f66cb8eb6e08474430e56ae2118bf4eed01f3d5fe -MD5 8c91c53032104a1a9789e2c00aeea8b9 gamess-20060222.5.ebuild 6160 -RMD160 e015c592facca2de9ae4a3dbaa6f00bf0118be42 gamess-20060222.5.ebuild 6160 -SHA256 43e567cceb37f5318a752e6f66cb8eb6e08474430e56ae2118bf4eed01f3d5fe gamess-20060222.5.ebuild 6160 EBUILD gamess-20060907.4.ebuild 6389 RMD160 4a54c20a380ed94502bd6e2d43f1169139db81db SHA1 21bfaa151b199fc0d2e1aad31072338f6f372182 SHA256 e9464dd66c6e2ef6c04c89eb5b7efe82cc53055c7df848b60c47b106401c747c MD5 735849b937e40986b685994c6968064c gamess-20060907.4.ebuild 6389 RMD160 4a54c20a380ed94502bd6e2d43f1169139db81db gamess-20060907.4.ebuild 6389 SHA256 e9464dd66c6e2ef6c04c89eb5b7efe82cc53055c7df848b60c47b106401c747c gamess-20060907.4.ebuild 6389 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77147e914a4b31a9394148a47cccbf2d metadata.xml 264 RMD160 f2d7d7c401f209aec88c85770c5d1fc73ee66c89 metadata.xml 264 SHA256 a6dba0fee2e8489ae831c04e7240ee646ac65c2333485a3ae46da9ed000c4d9f metadata.xml 264 -MD5 48cee4f6d91822b3ecd488c91faa8edc files/digest-gamess-20060222.2 256 -RMD160 fe5736ffd391b5bbb8c2b0fd0ca1cc8f16d6289f files/digest-gamess-20060222.2 256 -SHA256 d4dfab6eb88cc38fcf5528e937579905ab4d21ed7d8e6947871d53a12e0c8b21 files/digest-gamess-20060222.2 256 -MD5 8d7a30849b18431a71e82c57c33114cf files/digest-gamess-20060222.5 256 -RMD160 e522464f96aded4ee678c21d15f6b8aa236b89fa files/digest-gamess-20060222.5 256 -SHA256 374123c0ff566869b45c0513e8aefddea579f42be9c7d9794d69956f1fa04465 files/digest-gamess-20060222.5 256 MD5 b68f0d67985e27d9dd87e253b24562b0 files/digest-gamess-20060907.4 256 RMD160 dee7f73ba970a9f2752d051bfe5b9fb63a64ccf2 files/digest-gamess-20060907.4 256 SHA256 9d599766437686873907e88b32e456763da018fb1c3a10291e5c34a8802dac9e files/digest-gamess-20060907.4 256 +-----BEGIN PGP SIGNATURE----- +Version: GnuPG v1.4.4 (GNU/Linux) + +iD8DBQFFoFiU5mJXAu5GbtIRAqPQAJ9OJnsWBe2TpFIBdKvNVPVYrwiCFQCfUmkI +ruFpkBmBBeVTCSTEI2Z1IBI= +=Taax +-----END PGP SIGNATURE----- diff --git a/sci-chemistry/gamess/files/digest-gamess-20060222.2 b/sci-chemistry/gamess/files/digest-gamess-20060222.2 deleted file mode 100644 index 6880ae0f9c7e..000000000000 --- a/sci-chemistry/gamess/files/digest-gamess-20060222.2 +++ /dev/null @@ -1,3 +0,0 @@ -MD5 d488b090c8b5001c5c22a06f4fe06997 gamess-20060222.2.tar.gz 6438153 -RMD160 e833f0562591ac1bc56b88653012733e63025b6f gamess-20060222.2.tar.gz 6438153 -SHA256 480c21c3c684fe384cb6612438b9e2112588ce7518a3fe1c82643e8a69edc304 gamess-20060222.2.tar.gz 6438153 diff --git a/sci-chemistry/gamess/files/digest-gamess-20060222.5 b/sci-chemistry/gamess/files/digest-gamess-20060222.5 deleted file mode 100644 index 93b4855cee72..000000000000 --- a/sci-chemistry/gamess/files/digest-gamess-20060222.5 +++ /dev/null @@ -1,3 +0,0 @@ -MD5 c39a64ddba87dffb8ac54db859565a70 gamess-20060222.5.tar.gz 7546444 -RMD160 3c0c0f758578106c5ae74a12a8c18d663cc81291 gamess-20060222.5.tar.gz 7546444 -SHA256 a383ce26a770c7ad0d5107f470f0baae80e45778e0f8b2c7a10a57e4aa3f662c gamess-20060222.5.tar.gz 7546444 diff --git a/sci-chemistry/gamess/gamess-20060222.2.ebuild b/sci-chemistry/gamess/gamess-20060222.2.ebuild deleted file mode 100644 index ba0a973fe03d..000000000000 --- a/sci-chemistry/gamess/gamess-20060222.2.ebuild +++ /dev/null @@ -1,247 +0,0 @@ -# Copyright 1999-2006 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20060222.2.ebuild,v 1.7 2006/06/30 14:33:50 markusle Exp $ - -inherit eutils toolchain-funcs fortran flag-o-matic - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" -SRC_URI="${P}.tar.gz" - -SLOT="0" -KEYWORDS="~ppc ~x86" -IUSE="hardened blas" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - hardened? ( sys-apps/paxctl ) - blas? ( virtual/blas )" - -RDEPEND="app-shells/tcsh - net-misc/openssh" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="22 FEB 2006 (R2)" -FORTRAN="ifc g77 gfortran" - -pkg_nofetch() { - echo - einfo "Please download ${PN}-current.tar.gz from" - einfo "${GAMESS_DOWNLOAD}." - einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!" - einfo "Then move the tarball to" - einfo "${DISTDIR}/${P}.tar.gz" - echo -} - -pkg_setup() { - fortran_pkg_setup - - # blas and ifc don't go together - if use blas && [[ "${FORTRANC}" = "ifc" ]]; then - echo - ewarn "${PN} can not be compiled with USE=blas and ifc." - ewarn "Linking against GAMESS' internal blas instead." - echo - fi -} - -src_unpack() { - unpack ${A} - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/comp-lked-20060222.2.patch - epatch "${FILESDIR}"/ddi-use-ssh-gentoo.patch - epatch "${FILESDIR}"/rungms-runall-20060222.2.patch - epatch "${FILESDIR}"/gamess-glibc-2.4-gentoo.patch - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - cd "${S}" - if use hardened && [[ "${FORTRANC}" = "g77" ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # some fixes for gfortan; - # also append -w otherwise we get flooded with Hollerith - # constant warnings - if [[ "${FORTRANC}" == "gfortran" ]]; then - FFLAGS="${FFLAGS} -w" - - sed -e "s|-fno-move-all-movables|-w|g" \ - -e "s|*F2C|*F77|g" \ - -e "s|-Wno-globals -fno-globals||g" \ - -i comp || die "Failed removing compile flags" - - # need to use _gfortran_ namespace - sed -e "s|iargc_|_gfortran_iargc|g" \ - -e "s|getarg_|_gfortran_getarg_i4|g" \ - -i ddi/src/ddi_fortran.c || \ - die "Failed to fix gfortran namespace in ddi_fortran.c" - fi - - # greate proper activate sourcefile - cp "./tools/actvte.code" "./tools/actvte.f" || \ - die || "Failed to create actvte.f" - sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ - die || "Failed to perform UNX substitutions in actvte.f" - - # fix GAMESS' compall script to use proper CC - sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \ - -i compall || die "Failed setting up compall script" - - # insert proper FFLAGS into GAMESS' comp makefile - # in case we're using ifc let's strip all the gcc - # specific stuff - if [[ "${FORTRANC}" == "ifc" ]]; then - sed -e "s/-malign-double -fautomatic /-cm -w \$MODULE.f/" \ - -e "s/-Wno-globals -fno-globals \$MODULE.f//" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - elif ! use x86; then - sed -e "s/-malign-double //" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - fi - - # use proper blas - if ! use blas || [[ "${FORTRANC}" = "ifc" ]]; then - sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \ - -i lked || die "Failed to adjust blas in lked" - fi - - # fix up GAMESS' linker script; - if [[ "${FORTRANC}" == "ifc" ]]; then - sed -e "s/gentoo-LDR='g77'/LDR='${FORTRANC}'/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - else - sed -e "s/gentoo-LDR='g77'/LDR='${FORTRANC}'/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed patching lked script" - fi - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - # for ifc/gcc-4.x we have to fix the number of underscores of - # fortran symbols, otherwise the linker will barf - if [[ "${FORTRANC}" == "ifc" ]] || \ - [[ $(gcc-major-version) -ge 4 ]]; then - sed -e "s/gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2/F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=1/" \ - -i ddi/compddi || die "Failed fixing underscores in compddi" - else - sed -e "s/gentoo-F77_OPTS/F77_OPTS/" \ - -i ddi/compddi || die "Failed fixing underscores in compddi" - fi - - # fix up the checker scripts for gamess tests - sed -e "s:set GMSPATH:#set GMSPATH:g" \ - -e "s:\$GMSPATH/tools/checktst:.:g" \ - -i tools/checktst/checktst -} - -src_compile() { - # build actvte - cd "${S}"/tools - "${FORTRANC}" -o actvte.x actvte.f || \ - die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${S}" - ./compall || die "compall failed" - - # build the ddi TCP/IP socket stuff - cd ${S}/"ddi" - ./compddi || die "compddi failed" - - # finally, link it all together - cd "${S}" - ./lked || die "lked failed" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi -} - -src_install() { - cd "${S}" - - # the executables - dobin ${PN}.00.x ddi/ddikick.x rungms \ - || die "Failed installing binaries" - - # the docs - dodoc *.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${PN}/ericfmt - doins ericfmt.dat || die "Failed installing ericfmt.dat" - - # install mcpdata - insinto /usr/share/${PN}/mcpdata - doins mcpdata/* || die "Failed installing mcpdata" - - # install the tests the user should run, and - # fix up the runscript; also grab a copy of rungms - # so the user is ready to run the tests - insinto /usr/share/${PN}/tests - insopts -m0644 - doins tests/* || die "Failed installing tests" - insopts -m0744 - doins runall || die "Failed installing tests" - doins tools/checktst/checktst tools/checktst/chkabs || \ - die "Failed to install main test checker" - doins tools/checktst/exam* || \ - die "Failed to install individual test files" -} - -pkg_postinst() { - echo - einfo "Before you use GAMESS for any serious work you HAVE" - einfo "to run the supplied test files located in" - einfo "/usr/share/gamess/tests and check them thoroughly." - einfo "Otherwise all scientific publications resulting from" - einfo "your GAMESS runs should be immediately rejected :)" - einfo "To do so copy the content of /usr/share/gamess/tests" - einfo "to some temporary location and execute './runall'. " - einfo "Then run the checktst script in the same directory to" - einfo "validate the tests." - einfo "Please consult TEST.DOC and the other docs!" - - if [[ "${FORTRANC}" == "ifc" ]]; then - echo - ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" - ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" - ewarn "compilers UNLESS you can run through ALL of the " - ewarn "test cases (see above) successfully." - fi - - echo - einfo "If you want to run on more than a single CPU" - einfo "you will have to acquaint yourself with the way GAMESS" - einfo "does multiprocessor runs and adjust rungms according to" - einfo "your target network architecture." - echo -} diff --git a/sci-chemistry/gamess/gamess-20060222.5.ebuild b/sci-chemistry/gamess/gamess-20060222.5.ebuild deleted file mode 100644 index 0e3af474ff13..000000000000 --- a/sci-chemistry/gamess/gamess-20060222.5.ebuild +++ /dev/null @@ -1,209 +0,0 @@ -# Copyright 1999-2006 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20060222.5.ebuild,v 1.1 2006/09/26 14:43:09 markusle Exp $ - -inherit eutils toolchain-funcs fortran flag-o-matic - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" -SRC_URI="${P}.tar.gz" - -SLOT="0" -KEYWORDS="~ppc ~x86" -IUSE="hardened blas" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - hardened? ( sys-apps/paxctl ) - blas? ( virtual/blas )" - -RDEPEND="app-shells/tcsh - net-misc/openssh" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="22 FEB 2006 (R5)" -FORTRAN="ifc g77 gfortran" - -pkg_nofetch() { - echo - einfo "Please download ${PN}-current.tar.gz from" - einfo "${GAMESS_DOWNLOAD}." - einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!" - einfo "Then move the tarball to" - einfo "${DISTDIR}/${P}.tar.gz" - echo -} - -pkg_setup() { - fortran_pkg_setup - - # blas and ifc don't go together - if use blas && [[ "${FORTRANC}" = "ifc" ]]; then - echo - ewarn "${PN} can not be compiled with USE=blas and ifc." - ewarn "Linking against GAMESS' internal blas instead." - echo - fi -} - -src_unpack() { - unpack ${A} - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/${P}.gentoo.patch - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - cd "${S}" - if use hardened && [[ "${FORTRANC}" = "g77" ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # greate proper activate sourcefile - cp "./tools/actvte.code" "./tools/actvte.f" || \ - die || "Failed to create actvte.f" - sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ - die || "Failed to perform UNX substitutions in actvte.f" - - # fix GAMESS' compall script to use proper CC - sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \ - -i compall || die "Failed setting up compall script" - - # insert proper FFLAGS into GAMESS' comp makefile - # in case we're using ifc let's strip all the gcc - # specific stuff - if [[ "${FORTRANC}" == "ifc" ]]; then - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - elif ! use x86; then - sed -e "s/-malign-double //" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - fi - - # use proper blas - if ! use blas || [[ "${FORTRANC}" = "ifc" ]]; then - sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \ - -i lked || die "Failed to adjust blas in lked" - fi - - # fix up GAMESS' linker script; - sed -e "s/gentoo-g77/${FORTRANC}/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - - # fix up the checker scripts for gamess tests - sed -e "s:set GMSPATH:#set GMSPATH:g" \ - -e "s:\$GMSPATH/tools/checktst:.:g" \ - -i tools/checktst/checktst -} - -src_compile() { - # build actvte - cd "${S}"/tools - "${FORTRANC}" -o actvte.x actvte.f || \ - die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${S}" - ./compall || die "compall failed" - - # build the ddi TCP/IP socket stuff - cd ${S}/"ddi" - ./compddi || die "compddi failed" - - # finally, link it all together - cd "${S}" - ./lked || die "lked failed" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi -} - -src_install() { - cd "${S}" - - # the executables - dobin ${PN}.00.x ddi/ddikick.x rungms \ - || die "Failed installing binaries" - - # the docs - dodoc *.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${PN}/ericfmt - doins ericfmt.dat || die "Failed installing ericfmt.dat" - - # install mcpdata - insinto /usr/share/${PN}/mcpdata - doins mcpdata/* || die "Failed installing mcpdata" - - # install the tests the user should run, and - # fix up the runscript; also grab a copy of rungms - # so the user is ready to run the tests - insinto /usr/share/${PN}/tests - insopts -m0644 - doins tests/* || die "Failed installing tests" - insopts -m0744 - doins runall || die "Failed installing tests" - doins tools/checktst/checktst tools/checktst/chkabs || \ - die "Failed to install main test checker" - doins tools/checktst/exam* || \ - die "Failed to install individual test files" -} - -pkg_postinst() { - echo - einfo "Before you use GAMESS for any serious work you HAVE" - einfo "to run the supplied test files located in" - einfo "/usr/share/gamess/tests and check them thoroughly." - einfo "Otherwise all scientific publications resulting from" - einfo "your GAMESS runs should be immediately rejected :)" - einfo "To do so copy the content of /usr/share/gamess/tests" - einfo "to some temporary location and execute './runall'. " - einfo "Then run the checktst script in the same directory to" - einfo "validate the tests." - einfo "Please consult TEST.DOC and the other docs!" - - if [[ "${FORTRANC}" == "ifc" ]]; then - echo - ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" - ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" - ewarn "compilers UNLESS you can run through ALL of the " - ewarn "test cases (see above) successfully." - fi - - echo - einfo "If you want to run on more than a single CPU" - einfo "you will have to acquaint yourself with the way GAMESS" - einfo "does multiprocessor runs and adjust rungms according to" - einfo "your target network architecture." - echo -} |