gamess is in sci overlay now

5 files changed, 0 insertions, 599 deletions

diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest
deleted file mode 100644
index 50ef194..0000000
--- a/sci-chemistry/gamess/Manifest
+++ /dev/null
@@ -1,2 +0,0 @@
-DIST gamess-20180930.3.tar.gz 95358083 BLAKE2B 145015808e9dcc1ab0b19766f1c968bc5f2ffcb74f1a3f94a7aa1b21368b79e3c2114a13aa0493e0475784bdbcfd3ced8351c9e0e2f5d7dab04e47c4387e9bd5 SHA512 f483b45df450aa47399086113d68603c20e2c9cbd2f7e124e3ce43b3e2d0c6c1b583b956ac470d59614e259ad2dbc603e52bb91448a5c1dc2f2a919ab60dbeed
-DIST tinker.tar.gz 1205320 BLAKE2B fb80a73a70c263fa19ea1f7a4f7829ccd02faca23cf57641e089a68b392092f504bb1d025084623cb4cd23f143020b359facc9d3681458d597720af60012fbab SHA512 3bfd94d1f992db0fba4c58aed3656c6450faf60b689f037b1408ec32b7ad1c1e35f4193da80873925edf73de9ce50d08a179b66b81b1dd4c95de5468aa25fc7e
diff --git a/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch b/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch
deleted file mode 100644
index 883e6d8..0000000
--- a/sci-chemistry/gamess/files/gamess-20180930.3.gentoo.patch
+++ /dev/null
@@ -1,185 +0,0 @@
-diff -Naurd gamess.orig/comp gamess/comp
---- gamess.orig/comp	2018-10-01 06:45:26.000000000 +0300
-+++ gamess/comp	2018-10-23 17:24:42.094888310 +0300
-@@ -1585,7 +1585,7 @@
- #
-    case gfortran:
- #
--      set OPT='-O2'
-+      set gentoo-OPT='-O2'
-       if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
- 
-       set EXTRAOPT=" "
-@@ -1698,7 +1698,7 @@
- #    optimizations in 32 bit mode, as a function of the ifort version.
- #
-    case ifort:
--   set OPT = '-O3'
-+   set gentoo-OPT = '-O2'
-    if ($MODULE == delocl) set OPT='-O0'  # from Cheol
-    if ($MODULE == prpamm) set OPT='-O0'  # for exam13
-    if ($MODULE == zheev)  set OPT='-O0'
-@@ -1944,7 +1944,7 @@
- #
- #         first, initialize OPT and EXTRAOPT
- #
--      set OPT='-O2'
-+      set gentoo-OPT='-O2'
-       if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
- 
-       set EXTRAOPT=" "
-@@ -2109,7 +2109,7 @@
- #     -WB means warn but don't fail on out-of-bounds array references
- #     -ftz flushes underflow results to zero
- #
--      set OPT = '-O2'
-+      set gentoo-OPT = '-O2'
-       if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
- #       alas, I'm so tired of hearing about so many versions failing to
- #       diagonalize, that this time critical code is run w/o optimization.
-@@ -2331,6 +2331,10 @@
-          case 5.1:
-          case 5.2:
-          case 5.3:
-+	 case 5.4:
-+	 case 6.0:
-+	 case 6.1:
-+	 case 6.2:
-             if ($MODULE == cosmo)  set OPT='-O0'
-             if ($MODULE == dcscf)  set OPT='-O0'
-             if ($MODULE == tddgrd) set OPT='-O0'
-diff -Naurd gamess.orig/ddi/compddi gamess/ddi/compddi
---- gamess.orig/ddi/compddi	2018-08-07 10:23:20.000000000 +0300
-+++ gamess/ddi/compddi	2018-10-23 17:14:31.801671875 +0300
-@@ -696,7 +696,7 @@
- 
-      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"
- 
-@@ -751,7 +751,7 @@
-      if (`uname -p` == ia64) set ARCH=''
-      if (`uname -p` == aarch64) set ARCH='-mcpu=native'
- 
--     set CC = 'gcc'
-+     set gentoo-CC = 'gcc'
-      set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
-      set CLIBS  = "-lpthread"
- 
-diff -Naurd gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
---- gamess.orig/ddi/kickoff/ddikick.c	2018-02-08 00:15:23.000000000 +0300
-+++ gamess/ddi/kickoff/ddikick.c	2018-10-23 17:14:31.801671875 +0300
-@@ -105,7 +105,7 @@
-           remoteshell = argv[++i];
-        } else {
-           if((remoteshell = getenv("DDI_RSH")) == NULL) {
--              remoteshell = (char *) strdup("rsh");
-+              remoteshell = (char *) strdup("ssh");
-           }
-        }
- 
-diff -Naurd gamess.orig/gms-files.csh gamess/gms-files.csh
---- gamess.orig/gms-files.csh	2018-10-01 06:45:26.000000000 +0300
-+++ gamess/gms-files.csh	2018-10-23 17:14:31.802671840 +0300
-@@ -28,7 +28,7 @@
- #     to see all the file definitions (one is just below).
- #
- #---quiet---set echo
--setenv AUXDATA $GMSPATH/auxdata
-+setenv AUXDATA /usr/share/gamess
- setenv  EXTBAS /dev/null
- setenv  NUCBAS /dev/null
- setenv  EXTCAB /dev/null
-diff -Naurd gamess.orig/lked gamess/lked
---- gamess.orig/lked	2018-10-01 06:45:26.000000000 +0300
-+++ gamess/lked	2018-10-23 17:28:20.981434120 +0300
-@@ -368,12 +368,12 @@
-    switch ($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:
-@@ -432,12 +432,7 @@
-       #     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=`${PKG_CONFIG} --libs blas`
-       set BLAS=' '
-       breaksw
- 
-@@ -506,13 +501,13 @@
-    switch ($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'
-@@ -672,12 +667,7 @@
-       #          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=`${PKG_CONFIG} --libs blas`
-       if ($CCHEM == true) then
-         set MATHLIBS="-L$GMS_MATHLIB_PATH -Wl,--start-group -lf77blas -latlas -lcblas -llapack -Wl,--end-group"
-       endif
-diff -Naurd gamess.orig/runall gamess/runall
---- gamess.orig/runall	2018-02-08 00:15:24.000000000 +0300
-+++ gamess/runall	2018-10-23 17:14:31.802671840 +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 -Naurd gamess.orig/rungms gamess/rungms
---- gamess.orig/rungms	2018-10-01 06:45:26.000000000 +0300
-+++ gamess/rungms	2018-10-23 17:29:37.732820347 +0300
-@@ -61,9 +61,9 @@
- #       See also a very old LoadLeveler "ll-gms" for some IBM systems.
- #
- set TARGET=sockets
--set SCR=/scr1/$USER
--set USERSCR=~/gamess-devv
--set GMSPATH=~/gamess-devv
-+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/files/gamess-qmmm-tinker-fix-idate.patch b/sci-chemistry/gamess/files/gamess-qmmm-tinker-fix-idate.patch
deleted file mode 100644
index 34f2913..0000000
--- 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-20180930.3.ebuild b/sci-chemistry/gamess/gamess-20180930.3.ebuild
deleted file mode 100644
index ce3b8eb..0000000
--- a/sci-chemistry/gamess/gamess-20180930.3.ebuild
+++ /dev/null
@@ -1,372 +0,0 @@
-# Copyright 1999-2018 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=6
-
-inherit 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="
-	${P}.tar.gz
-	qmmm-tinker? ( tinker.tar.gz )"
-
-SLOT="0"
-LICENSE="gamess"
-# NOTE: PLEASE do not stabilize gamess. It does not make sense
-# since the tarball has fetch restrictions and upstream only
-# provides the latest version. In other words: As soon as a
-# new version comes out the stable version will be useless since
-# users can not get at the tarball any more.
-KEYWORDS="~amd64 ~x86"
-IUSE="mpi msucc neo openmp pax_kernel qmmm-tinker vb2000"
-
-CDEPEND="
-	app-shells/tcsh
-	mpi? ( virtual/mpi )
-	virtual/blas"
-DEPEND="${CDEPEND}
-	virtual/pkgconfig"
-RDEPEND="${CDEPEND}
-	net-misc/openssh"
-
-REQUIRED_USE="(
-	openmp? ( !neo !vb2000 ) )"
-
-S="${WORKDIR}/${PN}"
-
-RESTRICT="fetch"
-
-GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="September 30, 2018 R3"
-
-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.gz"
-		elog "and place tinker.tar.gz 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
-
-	if use openmp; then
-		tc-has-openmp || die "Please use an openmp capable compiler like gcc[openmp]"
-	fi
-}
-
-src_unpack() {
-	unpack ${A}
-
-	if use qmmm-tinker; then
-		mv tinker gamess/ || die "failed to move tinker directory"
-	fi
-}
-
-src_prepare() {
-	tc-export PKG_CONFIG
-	# apply LINUX-arch patches to gamess makesfiles
-	eapply "${FILESDIR}/${P}.gentoo.patch"
-	eapply_user
-	# select arch
-	# NOTE: please leave lked alone; it should be good as is!!
-	cd "${S}"
-	local active_arch;
-	if [[ "${ARCH}" == "amd64" ]]; then
-		active_arch="linux64";
-	else
-		active_arch="linux32";
-	fi
-
-	# fix "relocation truncated to fit" problem
-	append-flags -mcmodel=medium
-	append-ldflags -mcmodel=medium
-
-	# for hardened-gcc let't turn off ssp, since it breakes
-	# a few routines
-	if use pax_kernel && [[ ${FCOMP} == g77 ]]; then
-		FFLAGS="${FFLAGS} -fno-stack-protector-all"
-	fi
-
-	# Enable mpi stuff
-	if use mpi; then
-		sed -e "s:set COMM = sockets:set COMM = mpi:g" \
-			-i ddi/compddi || die "Enabling mpi build failed"
-		sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH =	'-I/usr/include ':g" \
-			-i ddi/compddi || die "Enabling mpi build failed"
-		sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \
-			-i lked || die "Enabling mpi build failed"
-	fi
-
-	# enable NEO
-	if use neo; then
-		sed -e "s:NEO=false:NEO=true:" -i compall lked || \
-			die "Failed to enable NEO code"
-	else
-		sed -e "s:NEO=true:NEO=false:" -i compall lked || \
-			die "Failed to disable NEO code"
-	fi
-	# enable VB2000
-	if use vb2000; then
-		sed -e "s:VB2000=false:VB2000=true:" -i compall lked || \
-			die "Failed to enable VB2000 code"
-	else
-		sed -e "s:VB2000=true:VB2000=false:" -i compall lked || \
-			die "Failed to disable VB2000 code"
-	fi
-	# enable GAMESS-qmmm
-	if use qmmm-tinker; then
-		eapply "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch"
-		sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \
-			die "Failed to enable TINKER code"
-		if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000"
-		else
-			einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM"
-			sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \
-			 -i tinker/sizes.i \
-			 || die "Setting QMMM_GAMESS_MAXMM failed"
-			sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \
-			 -i source/inputb.src \
-			 || die "Setting QMMM_GAMESS_MAXMM failed"
-		fi
-		if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250"
-		else
-			sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \
-				-i tinker/sizes.i \
-				|| die "Setting QMMM_GAMESS_MAXCLASS failed"
-		fi
-		if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500"
-		else
-			sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \
-				-i tinker/sizes.i \
-				|| die "Setting QMMM_GAMESS_MAXCTYP failed"
-		fi
-		if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000"
-		else
-			sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \
-				-i tinker/sizes.i \
-				|| die "Setting QMMM_GAMESS_MAXHESS failed"
-		fi
-	fi
-	# create proper activate sourcefile
-	cp "./tools/actvte.code" "./tools/actvte.f" || \
-		die "Failed to create actvte.f"
-	sed -e "s/^\*UNX/    /" -i "./tools/actvte.f" || \
-		die "Failed to perform UNX substitutions in actvte.f"
-
-	# fix GAMESS' compall script to use proper CC
-	sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \
-		-i compall || die "Failed setting up compall script"
-
-	# insert proper FFLAGS into GAMESS' comp makefile
-	# in case we're using ifc let's strip all the gcc
-	# specific stuff
-	if [[ ${FCOMP} == "ifort" ]]; then
-		sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
-			-i comp || die "Failed setting up comp script"
-	elif ! use x86; then
-		sed -e "s/-malign-double //" \
-			-e "s/gentoo-OPT='-O2'/OPT='${FFLAGS}'/" \
-			-i comp || die "Failed setting up comp script"
-	else
-		sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
-			-i comp || die "Failed setting up comp script"
-	fi
-
-	# fix up GAMESS' linker script;
-	sed -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
-		-i lked || die "Failed setting up lked script"
-	# fix up GAMESS' ddi TCP/IP socket build
-	sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
-		-i ddi/compddi || die "Failed setting up compddi script"
-	# Creating install.info
-	cat > install.info <<-EOF
-	#!/bin/csh
-	setenv GMS_PATH $WORKDIR/gamess
-	setenv GMS_BUILD_DIR $WORKDIR/gamess
-	setenv GMS_TARGET $active_arch
-	setenv GMS_FORTRAN $FCOMP
-	setenv GMS_GFORTRAN_VERNO $(gcc-major-version).$(gcc-minor-version)
-	setenv GMS_MATHLIB atlas
-	setenv GMS_MATHLIB_PATH  /usr/$(get_libdir)/atlas
-	setenv GMS_DDI_COMM sockets
-	setenv GMS_LIBCCHEM false
-	setenv GMS_PHI false
-	setenv GMS_SHMTYPE sysv
-	setenv GMS_OPENMP $(usex openmp true false)
-	setenv GMS_MSUCC $(usex msucc true false)
-	EOF
-
-}
-
-src_compile() {
-	# build actvte
-	cd "${S}"/tools
-	${FCOMP} -o actvte.x actvte.f || \
-		die "Failed to compile actvte.x"
-
-	# for hardened (PAX) users and ifc we need to turn
-	# MPROTECT off
-	if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
-		pax-mark -PemRxS actvte.x
-	fi
-
-	# build gamess
-	cd "${S}"
-	./compall || die "compall failed"
-
-	# build the ddi TCP/IP socket stuff
-	cd ${S}/"ddi"
-	./compddi || die "compddi failed"
-
-	# finally, link it all together
-	cd "${S}"
-	./lked || die "lked failed"
-
-	# for hardened (PAX) users and ifc we need to turn
-	# MPROTECT off
-	if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
-		pax-mark -PemRxS ${PN}.00.x
-	fi
-}
-
-src_install() {
-	# the executables
-	dobin ${PN}.00.x rungms gms-files.csh \
-		|| die "Failed installing binaries"
-	if use !mpi; then
-		dobin ddi/ddikick.x \
-			|| die "Failed installing binaries"
-	fi
-
-	# the docs
-	dodoc *.DOC qmnuc/*.DOC
-
-	# install ericftm
-	insinto /usr/share/${PN}
-	doins auxdata/ericfmt.dat
-
-	# install mcpdata
-	insinto /usr/share/${PN}/MCP
-	doins auxdata/MCP/*
-
-	# install BASES
-	insinto /usr/share/${PN}/BASES
-	doins auxdata/BASES/*
-
-	# install QUANPOL
-	insinto /usr/share/${PN}/QUANPOL
-	doins auxdata/QUANPOL/*
-
-	# install tinker params in case of qmmm
-	if use qmmm-tinker ; then
-			dodoc tinker/simomm.doc
-			insinto /usr/share/${PN}
-			doins -r tinker/params51
-	fi
-
-	# install the tests the user should run, and
-	# fix up the runscript; also grab a copy of rungms
-	# so the user is ready to run the tests
-	insinto /usr/share/${PN}/tests
-	insopts -m0644
-	doins -r tests/*
-	insopts -m0744
-	doins runall
-	#doins tools/checktst/checktst tools/checktst/chkabs || \
-	#	die "Failed to install main test checker"
-	#doins tools/checktst/exam* || \
-	#	die "Failed to install individual test files"
-
-	insinto /usr/share/${PN}/neotests
-	insopts -m0644
-	doins -r qmnuc/neotests/*
-
-	if use vb2000; then
-		insinto /usr/share/${PN}/vb2000
-		insopts -m0644
-		doins -r vb2000/{MAP,VBOLIB,test_results,tests}
-		insopts -m0744
-		doins -r vb2000/{checktst,checkvbtst,runallvb}
-		docinto vb2000
-		dodoc vb2000/DOC/*
-	fi
-}
-
-pkg_postinst() {
-	echo
-	einfo "Before you use GAMESS for any serious work you HAVE"
-	einfo "to run the supplied test files located in"
-	einfo "/usr/share/gamess/tests and check them thoroughly."
-	einfo "Otherwise all scientific publications resulting from"
-	einfo "your GAMESS runs should be immediately rejected :)"
-	einfo "To do so copy the content of /usr/share/gamess/tests"
-	einfo "to some temporary location and execute './runall'. "
-	einfo "Then run the checktst script in the same directory to"
-	einfo "validate the tests."
-	einfo "Please consult TEST.DOC and the other docs!"
-
-	if [[ ${FCOMP} == "ifort" ]]; then
-		echo
-		ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away"
-		ewarn "from ifc-9.0 for now and use the ifc-8.1 series of"
-		ewarn "compilers UNLESS you can run through ALL of the "
-		ewarn "test cases (see above) successfully."
-	fi
-
-	echo
-	einfo "If you want to run on more than a single CPU"
-	einfo "you will have to acquaint yourself with the way GAMESS"
-	einfo "does multiprocessor runs and adjust rungms according to"
-	einfo "your target network architecture."
-	echo
-}
diff --git a/sci-chemistry/gamess/metadata.xml b/sci-chemistry/gamess/metadata.xml
deleted file mode 100644
index 7c7fbea..0000000
--- a/sci-chemistry/gamess/metadata.xml
+++ /dev/null
@@ -1,20 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
-	<maintainer type="person">
-		<email>alexxy@gentoo.org</email>
-		<name>Alexey Shvetsov</name>
-	</maintainer>
-	<maintainer type="project">
-		<email>sci-chemistry@gentoo.org</email>
-		<name>Gentoo Chemistry Project</name>
-	</maintainer>
-	<use>
-		<flag name="msucc">Build Michigan State University CCT3 and CCSD3A methods.
-			This will increase build time and memory requirements by multiple times</flag>
-		<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>
-		<flag name="vb2000">Enable Valence Bond method using VB2000 code</flag>
-	</use>
-</pkgmetadata>