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Diffstat (limited to 'sci-chemistry/gamess/gamess-20080411.1.ebuild')
-rw-r--r-- | sci-chemistry/gamess/gamess-20080411.1.ebuild | 217 |
1 files changed, 0 insertions, 217 deletions
diff --git a/sci-chemistry/gamess/gamess-20080411.1.ebuild b/sci-chemistry/gamess/gamess-20080411.1.ebuild deleted file mode 100644 index 89b3ad81aab5..000000000000 --- a/sci-chemistry/gamess/gamess-20080411.1.ebuild +++ /dev/null @@ -1,217 +0,0 @@ -# Copyright 1999-2008 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20080411.1.ebuild,v 1.2 2008/06/29 08:21:03 tove 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="${P}.tar.gz" - -SLOT="0" -KEYWORDS="~ppc ~x86 ~amd64" -IUSE="hardened" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - hardened? ( sys-apps/paxctl ) - virtual/blas" - -RDEPEND="${DEPEND} - net-misc/openssh" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="11 APR 2008 (R1)" -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}/${P}.tar.gz" - echo -} - -pkg_setup() { - fortran_pkg_setup - - # currently amd64 is only supported with gfortran - if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]]; - then die "You will need gfortran to compile gamess on amd64" - fi -} - -src_unpack() { - unpack ${A} - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/${P}.gentoo.patch - - # select arch - # NOTE: please leave lked alone; it should be good as is!! - cd "${S}" - local active_arch; - if [[ "${ARCH}" == "amd64" ]]; then - active_arch="linux64"; - else - active_arch="linux32"; - fi - sed -e "s:gentoo-target:${active_arch}:" \ - -i comp compall ddi/compddi \ - || die "Failed to select proper architecure" - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - if use hardened && [[ "${FORTRANC}" = "g77" ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # enable NEO - sed -e "s:NEO=false:NEO=true:" -i compall lked || \ - die "Failed to enable NEO code" - - # 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 - - # 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() { - # the executables - dobin ${PN}.00.x ddi/ddikick.x rungms \ - || die "Failed installing binaries" - - # the docs - dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${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" - - insinto /usr/share/${PN}/neotests - insopts -m0644 - doins -r qmnuc/neotests/* || die "Failed to install NEO tests" -} - -pkg_postinst() { - echo - einfo "Before you use GAMESS for any serious work you HAVE" - einfo "to run the supplied test files located in" - einfo "/usr/share/gamess/tests and check them thoroughly." - einfo "Otherwise all scientific publications resulting from" - einfo "your GAMESS runs should be immediately rejected :)" - einfo "To do so copy the content of /usr/share/gamess/tests" - einfo "to some temporary location and execute './runall'. " - einfo "Then run the checktst script in the same directory to" - einfo "validate the tests." - einfo "Please consult TEST.DOC and the other docs!" - - if [[ "${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 -} |