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>
