# Copyright 1999-2013 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 # $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20110811.1.ebuild,v 1.4 2013/02/27 16:50:41 jlec Exp $ EAPI=4 inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs DESCRIPTION="A powerful quantum chemistry package" LICENSE="gamess" HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" SRC_URI=" ${P}.tar.gz qmmm-tinker? ( tinker.tar.Z )" SLOT="0" # NOTE: PLEASE do not stabilize gamess. It does not make sense # since the tarball has fetch restrictions and upstream only # provides the latest version. In other words: As soon as a # new version comes out the stable version will be useless since # users can not get at the tarball any more. KEYWORDS="~amd64 ~ppc ~x86" IUSE="mpi neo pax_kernel qmmm-tinker" CDEPEND=" app-shells/tcsh mpi? ( virtual/mpi ) virtual/blas" DEPEND="${CDEPEND} virtual/pkgconfig" RDEPEND="${CDEPEND} net-misc/openssh" S="${WORKDIR}/${PN}" RESTRICT="fetch" GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" GAMESS_VERSION="1 AUG 2011 (R1)" pkg_nofetch() { echo elog "Please download ${PN}-current.tar.gz from" elog "${GAMESS_DOWNLOAD}." elog "Be sure to select the version ${GAMESS_VERSION} tarball!!" elog "Then move the tarball to" elog "${DISTDIR}/${P}.tar.gz" if use qmmm-tinker ; then elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z" elog "and place tinker.tar.Z to ${DISTDIR}" fi echo } get_fcomp() { case $(tc-getFC) in *gfortran* ) FCOMP="gfortran" ;; ifort ) FCOMP="ifc" ;; * ) FCOMP=$(tc-getFC) ;; esac } pkg_setup() { fortran-2_pkg_setup get_fcomp # currently amd64 is only supported with gfortran if [[ "${ARCH}" == "amd64" ]] && [[ ${FCOMP} != *gfortran* ]]; then die "You will need gfortran to compile gamess on amd64" fi # note about qmmm-tinker if use qmmm-tinker; then einfo "By default MM subsistem is restricted to 1000 atoms" einfo "if you want larger MM subsystems then you should set" einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf" einfo "By default maximum number of atom classes types and size of" einfo "hessian are restricted to 250, 500 and 1000000 respectively" einfo "If you want larger sizes set:" einfo "QMMM_GAMESS_MAXCLASS" einfo "QMMM_GAMESS_MAXCTYP" einfo "QMMM_GAMESS_MAXHESS" einfo "in your make.conf" fi #note about mpi if use mpi; then ewarn "" ewarn "You should adjust rungms script for your mpi implentation" ewarn "because deafult one will not work" ewarn "" fi } src_unpack() { unpack ${A} if use qmmm-tinker; then mv tinker gamess/ || die "failed to move tinker directory" fi } src_prepare() { tc-export PKG_CONFIG # apply LINUX-arch patches to gamess makesfiles epatch "${FILESDIR}/${P}.gentoo.patch" epatch "${FILESDIR}/${PN}-checktst.patch" # select arch # NOTE: please leave lked alone; it should be good as is!! cd "${S}" local active_arch; if [[ "${ARCH}" == "amd64" ]]; then active_arch="linux64"; else active_arch="linux32"; fi # for hardened-gcc let't turn off ssp, since it breakes # a few routines if use pax_kernel && [[ ${FCOMP} == g77 ]]; then FFLAGS="${FFLAGS} -fno-stack-protector-all" fi # Enable mpi stuff if use mpi; then sed -e "s:set COMM = sockets:set COMM = mpi:g" \ -i ddi/compddi || die "Enabling mpi build failed" sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH = '-I/usr/include ':g" \ -i ddi/compddi || die "Enabling mpi build failed" sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \ -i lked || die "Enabling mpi build failed" fi # enable NEO if use neo; then sed -e "s:NEO=false:NEO=true:" -i compall lked || \ die "Failed to enable NEO code" else sed -e "s:NEO=true:NEO=false:" -i compall lked || \ die "Failed to disable NEO code" fi # enable GAMESS-qmmm if use qmmm-tinker; then epatch "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch" sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \ die "Failed to enable TINKER code" if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000" else einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM" sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \ -i tinker/sizes.i \ || die "Setting QMMM_GAMESS_MAXMM failed" sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \ -i source/inputb.src \ || die "Setting QMMM_GAMESS_MAXMM failed" fi if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250" else sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \ -i tinker/sizes.i \ || die "Setting QMMM_GAMESS_MAXCLASS failed" fi if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500" else sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \ -i tinker/sizes.i \ || die "Setting QMMM_GAMESS_MAXCTYP failed" fi if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000" else sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \ -i tinker/sizes.i \ || die "Setting QMMM_GAMESS_MAXHESS failed" fi fi # greate proper activate sourcefile cp "./tools/actvte.code" "./tools/actvte.f" || \ die "Failed to create actvte.f" sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ die "Failed to perform UNX substitutions in actvte.f" # fix GAMESS' compall script to use proper CC sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(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 [[ ${FCOMP} == "ifort" ]]; then sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ -i comp || die "Failed setting up comp script" elif ! use x86; then sed -e "s/-malign-double //" \ -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ -i comp || die "Failed setting up comp script" else sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ -i comp || die "Failed setting up comp script" fi # fix up GAMESS' linker script; sed -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)'/" \ -i ddi/compddi || die "Failed setting up compddi script" # Creating install.info cat > install.info <<-EOF #!/bin/csh setenv GMS_PATH $WORKDIR/gamess setenv GMS_TARGET $active_arch setenv GMS_FORTRAN $FCOMP setenv GMS_MATHLIB atlas setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas setenv GMS_DDI_COMM sockets EOF } src_compile() { # build actvte cd "${S}"/tools ${FCOMP} -o actvte.x actvte.f || \ die "Failed to compile actvte.x" # for hardened (PAX) users and ifc we need to turn # MPROTECT off if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then pax-mark -PemRxS actvte.x fi # build gamess cd "${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 [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then pax-mark -PemRxS ${PN}.00.x fi } src_install() { # the executables dobin ${PN}.00.x rungms \ || die "Failed installing binaries" if use !mpi; then dobin ddi/ddikick.x \ || die "Failed installing binaries" fi # the docs dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" # install ericftm insinto /usr/share/${PN} doins auxdata/ericfmt.dat || die "Failed installing ericfmt.dat" # install mcpdata insinto /usr/share/${PN}/MCP doins auxdata/MCP/* || die "Failed installing MCP" # install BASES insinto /usr/share/${PN}/BASES doins auxdata/BASES/* || die "Failed installing BASES" # install QUANPOL insinto /usr/share/${PN}/QUANPOL doins auxdata/QUANPOL/* || die "Failed installing QUANPOL" # install tinker params in case of qmmm if use qmmm-tinker ; then dodoc tinker/simomm.doc || die "Failed installing docs" insinto /usr/share/${PN} doins -r tinker/params51 || die "Failed to install Tinker params" fi # 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 [[ ${FCOMP} == "ifort" ]]; 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 }