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Diffstat (limited to 'sci-chemistry/gamess/gamess-20180930.3-r1.ebuild')
| -rw-r--r-- | sci-chemistry/gamess/gamess-20180930.3-r1.ebuild | 379 |
1 files changed, 379 insertions, 0 deletions
diff --git a/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild b/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild new file mode 100644 index 000000000..17fe76f76 --- /dev/null +++ b/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild @@ -0,0 +1,379 @@ +# Copyright 1999-2021 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 + +inherit check-reqs fortran-2 flag-o-matic pax-utils toolchain-funcs + +DESCRIPTION="A powerful quantum chemistry package" +HOMEPAGE="https://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" +SRC_URI=" + ${P}.tar.gz + qmmm-tinker? ( tinker.tar.gz )" + +SLOT="0" +LICENSE="gamess" +# NOTE: PLEASE do not stabilize gamess. It does not make sense +# since the tarball has fetch restrictions and upstream only +# provides the latest version. In other words: As soon as a +# new version comes out the stable version will be useless since +# users can not get at the tarball any more. +KEYWORDS="~amd64 ~x86" +IUSE="mpi msucc neo openmp pax-kernel qmmm-tinker vb2000" + +CDEPEND=" + app-shells/tcsh + mpi? ( virtual/mpi ) + virtual/blas" +DEPEND="${CDEPEND}" +BDEPEND="virtual/pkgconfig" +RDEPEND="${CDEPEND} + net-misc/openssh" + +REQUIRED_USE="( openmp? ( !neo !vb2000 ) )" + +S="${WORKDIR}/${PN}" + +RESTRICT="fetch" + +GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" +GAMESS_VERSION="September 30, 2018 R3" + +pre_build_checks() { + if use msucc; then + CHECKREQS_MEMORY=6G + check-reqs_pkg_setup + fi +} + +pkg_pretend() { + pre_build_checks +} + +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 into your DISTDIR folder" + if use qmmm-tinker ; then + elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.gz" + elog "and place tinker.tar.gz into your DISTDIR folder" + fi + echo +} + +get_fcomp() { + case $(tc-getFC) in + *gfortran* ) + FCOMP="gfortran" ;; + ifort ) + FCOMP="ifc" ;; + * ) + FCOMP=$(tc-getFC) ;; + esac +} + +pkg_setup() { + pre_build_checks + use openmp && FORTRAN_NEED_OPENMP=1 + 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 ${A} + + if use qmmm-tinker; then + mv tinker gamess/ || die "failed to move tinker directory" + fi +} + +src_prepare() { + tc-export PKG_CONFIG + # apply LINUX-arch patches to gamess makesfiles + eapply "${FILESDIR}/${P}.gentoo.patch" + eapply_user + # select arch + # NOTE: please leave lked alone; it should be good as is!! + cd "${S}" + local active_arch; + if [[ "${ARCH}" == "amd64" ]]; then + active_arch="linux64"; + else + active_arch="linux32"; + fi + + # fix "relocation truncated to fit" problem + append-flags -mcmodel=medium + append-ldflags -mcmodel=medium + + # 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 VB2000 + if use vb2000; then + sed -e "s:VB2000=false:VB2000=true:" -i compall lked || \ + die "Failed to enable VB2000 code" + else + sed -e "s:VB2000=true:VB2000=false:" -i compall lked || \ + die "Failed to disable VB2000 code" + fi + # enable GAMESS-qmmm + if use qmmm-tinker; then + eapply "${FILESDIR}/${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=$QMMM_GAMESS_MAXHESS:g" \ + -i tinker/sizes.i \ + || die "Setting QMMM_GAMESS_MAXHESS failed" + fi + fi + # create proper activate sourcefile + cp "./tools/actvte.code" "./tools/actvte.f" || \ + die "Failed to create actvte.f" + sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ + die "Failed to perform UNX substitutions in actvte.f" + + # fix GAMESS' compall script to use proper CC + sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(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_BUILD_DIR $WORKDIR/gamess + setenv GMS_TARGET $active_arch + setenv GMS_FORTRAN $FCOMP + setenv GMS_GFORTRAN_VERNO $(gcc-major-version).$(gcc-minor-version) + setenv GMS_MATHLIB atlas + setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas + setenv GMS_DDI_COMM sockets + setenv GMS_LIBCCHEM false + setenv GMS_PHI false + setenv GMS_SHMTYPE sysv + setenv GMS_OPENMP $(usex openmp true false) + setenv GMS_MSUCC $(usex msucc true false) + EOF + +} + +src_compile() { + # build actvte + cd "${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 ${PN}.00.x rungms gms-files.csh \ + || die "Failed installing binaries" + if use !mpi; then + dobin ddi/ddikick.x \ + || die "Failed installing binaries" + fi + + # the docs + dodoc *.DOC qmnuc/*.DOC + + # install ericftm + insinto /usr/share/${PN} + doins auxdata/ericfmt.dat + + # install mcpdata + insinto /usr/share/${PN}/MCP + doins auxdata/MCP/* + + # install BASES + insinto /usr/share/${PN}/BASES + doins auxdata/BASES/* + + # install QUANPOL + insinto /usr/share/${PN}/QUANPOL + doins auxdata/QUANPOL/* + + # install tinker params in case of qmmm + if use qmmm-tinker ; then + dodoc tinker/simomm.doc + insinto /usr/share/${PN} + doins -r tinker/params51 + 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/${PN}/tests + insopts -m0644 + doins -r tests/* + insopts -m0744 + doins runall + #doins tools/checktst/checktst tools/checktst/chkabs || \ + # die "Failed to install main test checker" + #doins tools/checktst/exam* || \ + # die "Failed to install individual test files" + + insinto /usr/share/${PN}/neotests + insopts -m0644 + doins -r qmnuc/neotests/* + + if use vb2000; then + insinto /usr/share/${PN}/vb2000 + insopts -m0644 + doins -r vb2000/{MAP,VBOLIB,test_results,tests} + insopts -m0744 + doins -r vb2000/{checktst,checkvbtst,runallvb} + docinto vb2000 + dodoc vb2000/DOC/* + fi +} + +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 +} |