commit: 9770d9a78d9f1fcb5c003b1b0a2ae8114f0db707 Author: Andrew Savchenko <bircoph <AT> gentoo <DOT> org> AuthorDate: Wed Oct 24 14:52:39 2018 +0000 Commit: Andrew Savchenko <bircoph <AT> gentoo <DOT> org> CommitDate: Wed Oct 24 14:52:39 2018 +0000 URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=9770d9a7
sci-chemistry/gamess: remove old Old version sources are no longer reachable. Signed-off-by: Andrew Savchenko <bircoph <AT> gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11 .../gamess/files/gamess-20161808.1.gentoo.patch | 197 ------------ sci-chemistry/gamess/gamess-20161808.1.ebuild | 342 --------------------- 2 files changed, 539 deletions(-) diff --git a/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch deleted file mode 100644 index c29200fb6..000000000 --- a/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch +++ /dev/null @@ -1,197 +0,0 @@ -diff -urN gamess.orig/comp gamess/comp ---- gamess.orig/comp 2016-10-08 17:15:03.000000000 +0300 -+++ gamess/comp 2016-11-29 11:30:44.836507346 +0300 -@@ -1548,7 +1548,7 @@ - # - case gfortran: - # -- set OPT='-O2' -+ set gentoo-OPT='-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - - set EXTRAOPT=" " -@@ -1593,6 +1593,10 @@ - case 5.1: - case 5.2: - case 5.3: -+ case 5.4: -+ case 6.0: -+ case 6.1: -+ case 6.2: - if ($MODULE == cosmo) set OPT='-O0' - if ($MODULE == dcscf) set OPT='-O0' - if ($MODULE == tddgrd) set OPT='-O0' -@@ -1621,7 +1625,7 @@ - # optimizations in 32 bit mode, as a function of the ifort version. - # - case ifort: -- set OPT = '-O3' -+ set gentoo-OPT = '-O2' - if ($MODULE == delocl) set OPT='-O0' # from Cheol - if ($MODULE == prpamm) set OPT='-O0' # for exam13 - if ($MODULE == zheev) set OPT='-O0' -@@ -1766,7 +1770,7 @@ - # - # first, initialize OPT and EXTRAOPT - # -- set OPT='-O2' -+ set gentoo-OPT='-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - - set EXTRAOPT=" " -@@ -1823,6 +1827,10 @@ - case 5.1: - case 5.2: - case 5.3: -+ case 5.4: -+ case 6.0: -+ case 6.1: -+ case 6.2: - if ($MODULE == cosmo) set OPT='-O0' # same issue as seen in 4.6 - if ($MODULE == dcscf) set OPT='-O0' # exam44, continues from 4.7 - if ($MODULE == tddgrd) set OPT='-O0' # exam41, continues from 4.6 -@@ -1864,7 +1872,7 @@ - # -WB means warn but don't fail on out-of-bounds array references - # -ftz flushes underflow results to zero - # -- set OPT = '-O2' -+ set gentoo-OPT = '-O2' - if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" - # alas, I'm so tired of hearing about so many versions failing to - # diagonalize, that this time critical code is run w/o optimization. -diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi ---- gamess.orig/ddi/compddi 2016-06-22 21:28:44.000000000 +0300 -+++ gamess/ddi/compddi 2016-11-29 11:28:19.067151986 +0300 -@@ -627,7 +627,7 @@ - - set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" - set CLIBS = "-lpthread" - -@@ -681,7 +681,7 @@ - set ARCH='-m64' - if (`uname -p` == ia64) set ARCH='' - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" - set CLIBS = "-lpthread" - -diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c ---- gamess.orig/ddi/kickoff/ddikick.c 2011-11-22 23:54:33.000000000 +0400 -+++ gamess/ddi/kickoff/ddikick.c 2016-11-29 11:28:19.068151988 +0300 -@@ -105,7 +105,7 @@ - remoteshell = argv[++i]; - } else { - if((remoteshell = getenv("DDI_RSH")) == NULL) { -- remoteshell = (char *) strdup("rsh"); -+ remoteshell = (char *) strdup("ssh"); - } - } - -diff -urN gamess.orig/gms-files.csh gamess/gms-files.csh ---- gamess.orig/gms-files.csh 2016-09-07 22:42:51.000000000 +0300 -+++ gamess/gms-files.csh 2016-11-29 11:28:19.068151988 +0300 -@@ -28,7 +28,7 @@ - # to see all the file definitions (one is just below). - # - #---quiet---set echo --setenv AUXDATA $GMSPATH/auxdata -+setenv AUXDATA /usr/share/gamess - setenv EXTBAS /dev/null - setenv NUCBAS /dev/null - setenv POSBAS /dev/null -diff -urN gamess.orig/lked gamess/lked ---- gamess.orig/lked 2016-07-29 20:59:09.000000000 +0300 -+++ gamess/lked 2016-11-29 11:32:22.885745512 +0300 -@@ -362,12 +362,12 @@ - switch ($GMS_FORTRAN) - case gfortran: - set LDR='gfortran' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set FORTLIBS=' ' - breaksw - case ifort: - set LDR='ifort' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - set FORTLIBS='-Vaxlib' - breaksw - case pgfortran: -@@ -426,12 +426,7 @@ - # Otherwise, attempt a link against shared object libs. - # See the 64 bit Atlas below for a way to fix the linker's - # not being able to locate -lf77blas, if that happens. -- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then -- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" -- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" -- else -- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" -- endif -+ set MATHLIBS=`${PKG_CONFIG} --libs blas` - set BLAS=' ' - breaksw - -@@ -465,13 +460,13 @@ - switch ($GMS_FORTRAN) - case gfortran: - set LDR='gfortran' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set FORTLIBS=' ' - if ($GMS_OPENMP == true) set LDOPTS="$LDOPTS -fopenmp" - breaksw - case ifort: - set LDR='ifort' -- set LDOPTS='-i8' # -Wl,-M generates a load map -+ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map - # this auxiliary library seems to have disappeared in ifort 10 - set FORTLIBS=' ' - if ($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib' -@@ -616,13 +611,7 @@ - # ln -s liblapack_atlas.so.3.0 liblapack.so - # ln -s liblapack.so.3.0 liblapack.so - # It is strange the RPM's don't do these soft links for us. -- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then -- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" -- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" -- else -- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" -- if ($CCHEM == true) set MATHLIBS="$MATHLIBS -llapack" -- endif -+ set MATHLIBS=`${PKG_CONFIG} --libs blas` - set BLAS=' ' - breaksw - -diff -urN gamess.orig/runall gamess/runall ---- gamess.orig/runall 2012-02-03 03:55:01.000000000 +0400 -+++ gamess/runall 2016-11-29 11:28:19.069151991 +0300 -@@ -46,7 +46,7 @@ - xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM - sleep 2 - else -- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log -+ rungms exam$NUM $VERNO 1 >& exam$NUM.log - endif - @ i++ - end -diff -urN gamess.orig/rungms gamess/rungms ---- gamess.orig/rungms 2016-10-08 17:16:14.000000000 +0300 -+++ gamess/rungms 2016-11-29 11:28:19.070151993 +0300 -@@ -61,9 +61,9 @@ - # See also a very old LoadLeveler "ll-gms" for some IBM systems. - # - set TARGET=sockets --set SCR=/scr/$USER --set USERSCR=/u1/$USER/scr --set GMSPATH=/u1/mike/gamess -+set SCR=`pwd` -+set USERSCR=`pwd` -+set GMSPATH=/usr/bin - # - set JOB=$1 # name of the input file xxx.inp, give only the xxx part - set VERNO=$2 # revision number of the executable created by 'lked' step diff --git a/sci-chemistry/gamess/gamess-20161808.1.ebuild b/sci-chemistry/gamess/gamess-20161808.1.ebuild deleted file mode 100644 index 2cfc5747f..000000000 --- a/sci-chemistry/gamess/gamess-20161808.1.ebuild +++ /dev/null @@ -1,342 +0,0 @@ -# Copyright 1999-2016 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 - -EAPI=6 - -inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs - -DESCRIPTION="A powerful quantum chemistry package" -HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" -SRC_URI=" - ${P}.tar.gz - qmmm-tinker? ( tinker.tar.gz )" - -SLOT="0" -LICENSE="gamess" -# NOTE: PLEASE do not stabilize gamess. It does not make sense -# since the tarball has fetch restrictions and upstream only -# provides the latest version. In other words: As soon as a -# new version comes out the stable version will be useless since -# users can not get at the tarball any more. -KEYWORDS="~amd64 ~x86" -IUSE="mpi neo pax_kernel qmmm-tinker" - -CDEPEND=" - app-shells/tcsh - mpi? ( virtual/mpi ) - virtual/blas" -DEPEND="${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="18 AUG 2016 (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}/${P}.gentoo.patch" - eapply_user - # select arch - # NOTE: please leave lked alone; it should be good as is!! - cd "${S}" - local active_arch; - if [[ "${ARCH}" == "amd64" ]]; then - active_arch="linux64"; - else - active_arch="linux32"; - fi - - # 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=$QMMM_GAMESS_MAXHESS:g" \ - -i tinker/sizes.i \ - || die "Setting QMMM_GAMESS_MAXHESS failed" - fi - fi - # create proper activate sourcefile - cp "./tools/actvte.code" "./tools/actvte.f" || \ - die "Failed to create actvte.f" - sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ - die "Failed to perform UNX substitutions in actvte.f" - - # fix GAMESS' compall script to use proper CC - sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(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/$(get_libdir)/atlas - setenv GMS_DDI_COMM sockets - setenv GMS_LIBCCHEM false - setenv GMS_PHI false - setenv GMS_SHMTYPE sysv - setenv GMS_OPENMP false - EOF - -} - -src_compile() { - # build actvte - cd "${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/* -} - -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 -}