commit: 2b4ff412c812ef5f938702e54685ff9ffccc142e Author: Michał Górny <mgorny <AT> gentoo <DOT> org> AuthorDate: Thu Jun 15 07:53:45 2017 +0000 Commit: Michał Górny <mgorny <AT> gentoo <DOT> org> CommitDate: Thu Jun 15 08:01:00 2017 +0000 URL: https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=2b4ff412
sci-chemistry/gamess: Remove last-rited pkg, #612742 licenses/gamess | 42 --- profiles/base/package.use.mask | 4 - profiles/package.mask | 5 - sci-chemistry/gamess/Manifest | 2 - .../gamess/files/gamess-20110811.1.gentoo.patch | 263 ---------------- sci-chemistry/gamess/files/gamess-checktst.patch | 21 -- .../files/gamess-qmmm-tinker-fix-idate.patch | 20 -- sci-chemistry/gamess/gamess-20110811.1.ebuild | 336 --------------------- sci-chemistry/gamess/metadata.xml | 17 -- 9 files changed, 710 deletions(-) diff --git a/licenses/gamess b/licenses/gamess deleted file mode 100644 index 6dbd38bc1ca..00000000000 --- a/licenses/gamess +++ /dev/null @@ -1,42 +0,0 @@ -GAMESS User License Agreement - -All GAMESS requestors MUST agree to the following license -aggrement which covers all versions of GAMESS (source code, -and binaries for Windows, Macintosh and ChemOffice). -With regard to the ab initio quantum chemistry code GAMESS, -together with its associated graphics and utility programs, -with which you have supplied me a copy, I agree to the following -conditions: - -1. I will not supply a copy of the code to anyone outside my -institution or corporation for any reason whatsoever. Instead, -I will refer any requests for copies of the program to you at -ISUQCG. This in no way limits my making of copies of the code -for backup purposes, or for running on more than one computer -system at my institution or home. - -2. I understand that copyright or ownership rights to GAMESS -are retained by ISUQCG and contributors to the GAMESS package. -I will not incorporate any part of GAMESS into any other program -system, either for sale or for non-profit distribution, without -written permission from ISUQCG, - -3. I understand that no large program such as GAMESS can be -considered to be bug free, and accordingly the ISUQCG supplies -the GAMESS software on an "as is" basis, with no additional -responsibility or liability, - -4. If results obtained with GAMESS are published in the -scientific literature, I will reference the program from the -article M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, -M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, -S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery -J. Comput. Chem. 14, 1347-1363 (1993). Using specific methods -included in GAMESS may require citing additional articles, -as described in the manual. I agree to honor the request to -cite additional papers, as appropriate. - -5. This license is considered a "Research Group" license. -Thus anyone directly associated with your research group is -covered by the license and may share your copy of GAMESS on -all of your group's computer resources. diff --git a/profiles/base/package.use.mask b/profiles/base/package.use.mask index 3b2559c1e22..22827b1c0df 100644 --- a/profiles/base/package.use.mask +++ b/profiles/base/package.use.mask @@ -567,10 +567,6 @@ media-sound/pulseaudio system-wide # 299674 >net-misc/wicd-1.6.2.2 ioctl -# Alexey Shvetsov <ale...@gentoo.org> (3 Dec 2009) -# Mask very experimental mpi use flag dfor gamess -sci-chemistry/gamess mpi - # These are for BSD only net-proxy/squid ipf-transparent pf-transparent app-admin/sshguard ipfilter diff --git a/profiles/package.mask b/profiles/package.mask index 964a771beeb..43260607e35 100644 --- a/profiles/package.mask +++ b/profiles/package.mask @@ -514,14 +514,9 @@ x11-terms/rxvt # # sci-chemistry/ambertools - #612740, not touched since 2013, added # in 2011, not bumped since; includes sci-chemistry/acpype as a revdep -# -# sci-chemistry/gamess - #612742, not touched since 2013, last bump 2011, -# seems to be maintained in ::science; includes sci-chemistry/gtk-gamess -# as a revdep sci-biology/mammoth sci-chemistry/acpype sci-chemistry/ambertools -sci-chemistry/gamess # Bernard Cafarelli <voyag...@gentoo.org> (8 May 2017) # Coordinated conversion to wxGTK:3.0-gtk3 diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest deleted file mode 100644 index d6cb7f6ac13..00000000000 --- a/sci-chemistry/gamess/Manifest +++ /dev/null @@ -1,2 +0,0 @@ -DIST gamess-20110811.1.tar.gz 21105973 SHA256 b7b7af0eb141c140da31bcd9ef29fbafd82fbe45c087cadd7948d4c0a3cefe57 -DIST tinker.tar.Z 1902051 SHA256 7c52454ade7dd81d1b70a7e7722eda3672c644a3ba67ab444824a0212b4a7a8c diff --git a/sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch deleted file mode 100644 index 7bf5797bf51..00000000000 --- a/sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch +++ /dev/null @@ -1,263 +0,0 @@ -diff -urN gamess.orig/comp gamess/comp ---- gamess.orig/comp 2011-08-11 17:37:48.000000000 +0200 -+++ gamess/comp 2011-10-11 15:17:23.349829478 +0200 -@@ -1444,7 +1444,7 @@ - # g77 does not support FORTRAN logical units above 99, or 128 bit math. - # - case g77: -- set OPT = '-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3 - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if (($MODULE == qeigen) || ($MODULE == int2c)) then -@@ -1474,7 +1474,7 @@ - # -std=legacy suppresses warnings about use of f77 constructs. - # - case gfortran: -- set OPT='-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2 - if (($MODULE == qeigen) || ($MODULE == int2c)) then -@@ -1500,7 +1500,7 @@ - # 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 ($MODULE == zheev) set OPT='-O0' -@@ -1617,7 +1617,7 @@ - case gfortran: - # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt - # -fno-automatic forces static storage of all local variables -- set OPT='-O2' -+ set gentoo-OPT = '-O2' - if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if (($MODULE == qeigen) || ($MODULE == int2c)) then -@@ -1648,7 +1648,7 @@ - # -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/compall gamess/compall ---- gamess.orig/compall 2011-05-17 22:53:33.000000000 +0200 -+++ gamess/compall 2011-10-11 12:13:30.041087251 +0200 -@@ -84,12 +84,11 @@ - endif - endif - if ($TARGET == linux32) set extraflags='-DLINUX32' --if ($TARGET == linux64) then -+if ($TARGET == linux64) then -+ set chip=`uname -m` - # Ubuntu uses the non-standard -m flag, its -p replies "unknown" -- set chip=`uname -p` -- if ($chip == unknown) set chip=`uname -m` -- if ($chip == x86_64) set extraflags='-DLINUX64 -m64' -- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits -+ if ($chip == x86_64) set extraflags='-DLINUX64 -m64' -+ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits - endif - if ($TARGET == mac32) set extraflags='-DLINUX32' - if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' -diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi ---- gamess.orig/ddi/compddi 2011-02-15 21:31:30.000000000 +0100 -+++ gamess/ddi/compddi 2011-10-11 12:23:45.513796580 +0200 -@@ -634,7 +634,7 @@ - - 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" - -@@ -687,7 +687,7 @@ - set ARCH='-m64' - if (`uname -p` == ia64) set ARCH='' - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" - set CLIBS = "-lpthread" - -diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c ---- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 12:16:12.000000000 +0200 -+++ gamess/ddi/kickoff/ddikick.c 2011-10-11 12:25:11.862714681 +0200 -@@ -105,7 +105,7 @@ - remoteshell = argv[++i]; - } else { - if((remoteshell = getenv("DDI_RSH")) == NULL) { -- remoteshell = (char *) strdup("rsh"); -+ remoteshell = (char *) strdup("ssh"); - } - } - -diff -urN gamess.orig/lked gamess/lked ---- gamess.orig/lked 2011-08-11 17:41:02.000000000 +0200 -+++ gamess/lked 2011-10-11 12:26:38.564634821 +0200 -@@ -53,7 +53,7 @@ - # - # 3. optional Nuclear-Electronic Orbital method, using NEO code - # --set NEO=false -+set NEO=true - # - # 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction - # see ~/gamess/libcchem/aaa.readme.1st for more information -@@ -356,17 +356,17 @@ - switch ($GMS_FORTRAN) - case g77: - set LDR='g77' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - set FORTLIBS=' ' - breaksw - 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 pgf77: -@@ -376,7 +376,7 @@ - breaksw - case f2c: - set LDR='gcc' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set FORTLIBS='-lf2c -lm' - breaksw - default: -@@ -427,12 +427,7 @@ - # 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=`${PKG_CONFIG} --libs blas` - set BLAS=' ' - breaksw - -@@ -466,12 +461,12 @@ - switch ($GMS_FORTRAN) - case gfortran: - set LDR='gfortran' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set FORTLIBS=' ' - 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' -@@ -556,12 +551,7 @@ - # 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" -- endif -+ set MATHLIBS=`${PKG_CONFIG} --libs blas` - set BLAS=' ' - breaksw - -diff -urN gamess.orig/runall gamess/runall ---- gamess.orig/runall 2009-02-28 00:57:18.000000000 +0100 -+++ gamess/runall 2011-10-11 12:27:32.195586568 +0200 -@@ -10,7 +10,6 @@ - # - # Only the following two lines need to be customized: - # --chdir /u1/mike/gamess - set VERNO=00 - # - # Loop over all Ntest jobs supplied with GAMESS -@@ -27,7 +26,7 @@ - gms -v $VERNO -q ti -l exam$NUM.log exam$NUM - sleep 5 - else -- ./rungms exam$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 2011-08-04 21:03:11.000000000 +0200 -+++ gamess/rungms 2011-10-11 12:30:05.244448126 +0200 -@@ -55,7 +55,7 @@ - # one for LoadLeveler "ll-gms" on the IBM SP line. - # - set TARGET=sockets --set SCR=/scr/$USER -+set SCR=`pwd` - # - 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 -@@ -144,7 +144,7 @@ - # used by the NEO method. See NEO's documentation for more details. - # - set echo --setenv AUXDATA ~mike/gamess/auxdata -+setenv AUXDATA /usr/share/gamess - setenv EXTBAS /dev/null - setenv NUCBAS /dev/null - setenv POSBAS /dev/null -@@ -153,12 +153,12 @@ - setenv MCPPATH $AUXDATA/MCP - setenv BASPATH $AUXDATA/BASES - setenv QUANPOL $AUXDATA/QUANPOL --setenv MAKEFP ~$USER/scr/$JOB.efp --setenv GAMMA ~$USER/scr/$JOB.gamma --setenv TRAJECT ~$USER/scr/$JOB.trj --setenv RESTART ~$USER/scr/$JOB.rst -+setenv MAKEFP $SCR/$JOB.efp -+setenv GAMMA $SCR/$JOB.gamma -+setenv TRAJECT $SCR/$JOB.trj -+setenv RESTART $SCR/$JOB.rst - setenv INPUT $SCR/$JOB.F05 --setenv PUNCH ~$USER/scr/$JOB.dat -+setenv PUNCH $SCR/$JOB.dat - setenv AOINTS $SCR/$JOB.F08 - setenv MOINTS $SCR/$JOB.F09 - setenv DICTNRY $SCR/$JOB.F10 -@@ -347,7 +347,7 @@ - if (null$4 == null) set ELGNAME=ELGFILE - set echo - setenv AOINTS $SCR/$ELGNAME.F08 -- setenv ELGDOS ~$USER/scr/$JOB.ldos -+ setenv ELGDOS $SCR/$JOB.ldos - setenv ELGDAT $SCR/$ELGNAME.F71 - setenv ELGPAR $SCR/$ELGNAME.F72 - setenv ELGCUT $SCR/$ELGNAME.F74 -@@ -500,7 +500,7 @@ - if ($os == AIX) set GMSPATH=/u1/mike/gamess - if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess - if ($os == HP-UX) set GMSPATH=/zr/mike/gamess -- if ($os == Linux) set GMSPATH=/cu/mike/gamess -+ if ($os == Linux) set GMSPATH=/usr/bin - if ($os == OSF1) set GMSPATH=/in/mike/gamess - if ($os == SunOS) set GMSPATH=/hf/mike/gamess - # special compilation for Sun E450 uSPARC (uname also= SunOS) diff --git a/sci-chemistry/gamess/files/gamess-checktst.patch b/sci-chemistry/gamess/files/gamess-checktst.patch deleted file mode 100644 index 9fc1547e454..00000000000 --- a/sci-chemistry/gamess/files/gamess-checktst.patch +++ /dev/null @@ -1,21 +0,0 @@ ---- gamess.orig/tools/checktst/checktst 2008-12-30 16:33:09.000000000 +0100 -+++ gamess/tools/checktst/checktst 2011-10-11 22:06:26.019798622 +0200 -@@ -6,7 +6,6 @@ - # - # Only the path name in the very next line needs to be customized. - # --set GMSPATH=~/gamess - - # The Ntest outputs are assumed to be named exam01.log, exam02.log, ... - # but the user will be allowed to specify the directory containing them. -@@ -66,8 +65,8 @@ - setenv tolW 0.1 - setenv tolX 0.00001 - --set script=$GMSPATH/tools/checktst/exam --setenv chkabs $GMSPATH/tools/checktst/chkabs -+set script=./exam -+setenv chkabs ./chkabs - - # If we don't see the message about GAMESS exiting normally, - # then there is surely a mistake, and we want to focus the diff --git a/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch b/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch deleted file mode 100644 index 34f291382d4..00000000000 --- a/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch +++ /dev/null @@ -1,20 +0,0 @@ -diff -urN gamess/tinker.orig/Libtad.f gamess/tinker/Libtad.f ---- gamess/tinker.orig/Libtad.f 2010-05-12 21:41:56.000000000 +0400 -+++ gamess/tinker/Libtad.f 2010-12-08 01:05:31.000000000 +0300 -@@ -1332,11 +1332,15 @@ - c and for Macintosh under Absoft Pro Fortran 5.0 - c - integer hms(3) -+ integer tarray(3) - call itime (hms) - hour = hms(1) - minute = hms(2) - second = hms(3) -- call idate (month,day,year) -+ call idate (tarray) -+ month = tarray(1) -+ day = tarray(2) -+ year = tarray(3) - c - c code for IBM RS/6000 under AIX appends an underscore - c diff --git a/sci-chemistry/gamess/gamess-20110811.1.ebuild b/sci-chemistry/gamess/gamess-20110811.1.ebuild deleted file mode 100644 index 9e11e55d3ce..00000000000 --- a/sci-chemistry/gamess/gamess-20110811.1.ebuild +++ /dev/null @@ -1,336 +0,0 @@ -# Copyright 1999-2013 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 - -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 -} diff --git a/sci-chemistry/gamess/metadata.xml b/sci-chemistry/gamess/metadata.xml deleted file mode 100644 index f255ea09217..00000000000 --- a/sci-chemistry/gamess/metadata.xml +++ /dev/null @@ -1,17 +0,0 @@ -<?xml version="1.0" encoding="UTF-8"?> -<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> -<pkgmetadata> - <maintainer type="person"> - <email>ale...@gentoo.org</email> - <name>Alexey Shvetsov</name> - </maintainer> - <maintainer type="project"> - <email>sci-chemis...@gentoo.org</email> - <name>Gentoo Chemistry Project</name> - </maintainer> - <use> - <flag name="neo">Enable NEO for nuclear basis support</flag> - <flag name="pax_kernel">Make this package work on PAX kernels</flag> - <flag name="qmmm-tinker">Enable tinker qmmm code</flag> - </use> -</pkgmetadata>