proj/gentoo: Initial commit

This commit represents a new era for Gentoo:
Storing the gentoo-x86 tree in Git, as converted from CVS.

This commit is the start of the NEW history.
Any historical data is intended to be grafted onto this point.

Creation process:
1. Take final CVS checkout snapshot
2. Remove ALL ChangeLog* files
3. Transform all Manifests to thin
4. Remove empty Manifests
5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$
5.1. Do not touch files with -kb/-ko keyword flags.

Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests
X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project
X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration
X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn
X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts
X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration
X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging
X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed

6 files changed, 657 insertions, 0 deletions

diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest
new file mode 100644
index 000000000000..d6cb7f6ac130
--- /dev/null
+++ b/sci-chemistry/gamess/Manifest
@@ -0,0 +1,2 @@
+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
new file mode 100644
index 000000000000..7bf5797bf513
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-20110811.1.gentoo.patch
@@ -0,0 +1,263 @@
+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 ($os == SunOS)   set GMSPATH=/hf/mike/gamess
+ #       special compilation for Sun E450 uSPARC       (uname also= SunOS)
diff --git a/sci-chemistry/gamess/files/gamess-checktst.patch b/sci-chemistry/gamess/files/gamess-checktst.patch
new file mode 100644
index 000000000000..9fc1547e4540
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-checktst.patch
@@ -0,0 +1,21 @@
+--- gamess.orig/tools/checktst/checktst	2008-12-30 16:33:09.000000000 +0100
++++ gamess/tools/checktst/checktst	2011-10-11 22:06:26.019798622 +0200
+@@ -6,7 +6,6 @@
+ #
+ # Only the path name in the very next line needs to be customized.
+ #
+-set GMSPATH=~/gamess
+ 
+ # The Ntest outputs are assumed to be named exam01.log, exam02.log, ...
+ # but the user will be allowed to specify the directory containing them.
+@@ -66,8 +65,8 @@
+ setenv tolW 0.1
+ setenv tolX 0.00001
+ 
+-set script=$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
new file mode 100644
index 000000000000..34f291382d41
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch
@@ -0,0 +1,20 @@
+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
new file mode 100644
index 000000000000..363353adb793
--- /dev/null
+++ b/sci-chemistry/gamess/gamess-20110811.1.ebuild
@@ -0,0 +1,337 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+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
new file mode 100644
index 000000000000..65e218a68820
--- /dev/null
+++ b/sci-chemistry/gamess/metadata.xml
@@ -0,0 +1,14 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+  <maintainer>
+    <email>alexxy@gentoo.org</email>
+    <name>Alexey Shvetsov</name>
+  </maintainer>
+  <herd>sci-chemistry</herd>
+  <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>