[gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/files/, sci-chemistry/gamess/

[Alexey Shvetsov]

commit:     95cf7846a9ea6fb89107b90286f560a69fd8a251
Author:     Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Tue Nov 29 08:38:18 2016 +0000
Commit:     Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Tue Nov 29 08:38:18 2016 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=95cf7846

sci-chemistry/gamess: Update gamess version. Clean old ones

Package-Manager: portage-2.3.0

 .../gamess/files/gamess-20130501.1.gentoo.patch    | 206 -------------
 ...gentoo.patch => gamess-20161808.1.gentoo.patch} |  79 +++--
 sci-chemistry/gamess/gamess-20130501.1.ebuild      | 338 ---------------------
 ...-20141205.1.ebuild => gamess-20161808.1.ebuild} |   5 +-
 4 files changed, 42 insertions(+), 586 deletions(-)

diff --git a/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch
deleted file mode 100644
index 54a403b..0000000
--- a/sci-chemistry/gamess/files/gamess-20130501.1.gentoo.patch
+++ /dev/null
@@ -1,206 +0,0 @@
-diff -urN gamess.orig/comp gamess.new/comp
---- gamess.orig/comp	2013-05-03 23:18:53.000000000 +0300
-+++ gamess.new/comp	2013-09-28 18:32:46.621341822 +0300
-@@ -1544,7 +1544,7 @@
- #   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
-@@ -1574,7 +1574,7 @@
- #      -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 ($GMS_GFORTRAN_VERNO == 4.6) then
-@@ -1636,7 +1636,7 @@
- #    optimizations in 32 bit mode, as a function of the ifort version.
- #
-    case ifort:
--   set OPT = '-O3'
-+   set gentoo-OPT = '-O2'
-    if ($MODULE == delocl) set OPT='-O0'  # from Cheol
-    if ($MODULE == prpamm) set OPT='-O0'  # for exam13
-    if ($MODULE == zheev)  set OPT='-O0'
-@@ -1755,7 +1755,7 @@
- #           -finit-real=<zero|inf|-inf|nan>  could be interesting debug opt
- #           -fno-automatic forces static storage of all local variables
- #           -fno-whole-file suppresses argument's data type checking
--      set OPT='-O2'
-+      set gentoo-OPT='-O2'
-       if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
- 
-       if ($GMS_GFORTRAN_VERNO == 4.6) then
-@@ -1804,6 +1804,7 @@
-             breaksw
-          case 4.6:
-          case 4.7:
-+         case 4.8:
-             set EXTRAOPT="$EXTRAOPT -fno-whole-file"
-             breaksw
-          default:
-@@ -1833,7 +1834,7 @@
- #     -WB means warn but don't fail on out-of-bounds array references
- #     -ftz flushes underflow results to zero
- #
--      set OPT = '-O2'
-+      set gentoo-OPT = '-O2'
-       if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
- #       alas, I'm so tired of hearing about so many versions failing to
- #       diagonalize, that this time critical code is run w/o optimization.
-diff -urN gamess.orig/ddi/compddi gamess.new/ddi/compddi
---- gamess.orig/ddi/compddi	2013-05-03 23:14:15.000000000 +0300
-+++ gamess.new/ddi/compddi	2013-09-28 18:09:10.390246354 +0300
-@@ -640,7 +640,7 @@
- 
-      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"
- 
-@@ -694,7 +694,7 @@
-                              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.new/ddi/kickoff/ddikick.c
---- gamess.orig/ddi/kickoff/ddikick.c	2011-11-22 21:54:33.000000000 +0200
-+++ gamess.new/ddi/kickoff/ddikick.c	2013-09-28 18:10:27.380423340 +0300
-@@ -105,7 +105,7 @@
-           remoteshell = argv[++i];
-        } else {
-           if((remoteshell = getenv("DDI_RSH")) == NULL) {
--              remoteshell = (char *) strdup("rsh");
-+              remoteshell = (char *) strdup("ssh");
-           }
-        }
- 
-diff -urN gamess.orig/gms-files.csh gamess.new/gms-files.csh
---- gamess.orig/gms-files.csh	2013-05-03 22:18:03.000000000 +0300
-+++ gamess.new/gms-files.csh	2013-09-28 18:28:04.952744349 +0300
-@@ -28,7 +28,7 @@
- #     to see all the file definitions (one is just below).
- #
- #---quiet---set echo
--setenv AUXDATA $GMSPATH/auxdata
-+setenv AUXDATA /usr/share/gamess
- setenv  EXTBAS /dev/null
- setenv  NUCBAS /dev/null
- setenv  POSBAS /dev/null
-diff -urN gamess.orig/lked gamess.new/lked
---- gamess.orig/lked	2013-05-17 19:15:06.000000000 +0300
-+++ gamess.new/lked	2013-09-28 18:20:14.922777944 +0300
-@@ -384,17 +384,17 @@
-    switch ($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 pgfortran
-@@ -405,7 +405,7 @@
-         breaksw
-      case f2c:
-         set LDR='gcc'
--        set LDOPTS=' '
-+        set gentoo-LDOPTS=' '
-         set FORTLIBS='-lf2c -lm'
-         breaksw
-      default:
-@@ -458,12 +458,7 @@
-       #     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=`${PKG_CONFIG} --libs blas`
-       set BLAS=' '
-       breaksw
- 
-@@ -497,12 +492,12 @@
-    switch ($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'
-@@ -619,13 +614,7 @@
-       #          ln -s liblapack_atlas.so.3.0 liblapack.so
-       #          ln -s liblapack.so.3.0       liblapack.so
-       #     It is strange the RPM's don't do these soft links for us.
--      if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
--         set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
--         set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
--      else
--         set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
--         if ($CCHEM == true) set MATHLIBS="$MATHLIBS -llapack"
--      endif
-+      set MATHLIBS=`${PKG_CONFIG} --libs blas`
-       set BLAS=' '
-       breaksw
- 
-diff -urN gamess.orig/runall gamess.new/runall
---- gamess.orig/runall	2012-02-03 01:55:01.000000000 +0200
-+++ gamess.new/runall	2013-09-28 18:20:59.446867749 +0300
-@@ -46,7 +46,7 @@
-      xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM
-      sleep 2
-   else
--     ./rungms exam$NUM $VERNO 1  >&  exam$NUM.log
-+     rungms exam$NUM $VERNO 1  >&  exam$NUM.log
-   endif
-   @ i++
- end
-diff -urN gamess.orig/rungms gamess.new/rungms
---- gamess.orig/rungms	2013-05-17 19:15:11.000000000 +0300
-+++ gamess.new/rungms	2013-09-28 18:26:53.268594417 +0300
-@@ -60,9 +60,9 @@
- #       See also a very old LoadLeveler "ll-gms" for some IBM systems.
- #
- set TARGET=sockets
--set SCR=/scr/$USER
--set USERSCR=~$USER/scr
--set GMSPATH=/u1/mike/gamess
-+set SCR=`pwd`
-+set USERSCR=`pwd`
-+set GMSPATH=/usr/bin
- #
- set JOB=$1      # name of the input file xxx.inp, give only the xxx part
- set VERNO=$2    # revision number of the executable created by 'lked' step

diff --git a/sci-chemistry/gamess/files/gamess-20141205.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch
similarity index 80%
rename from sci-chemistry/gamess/files/gamess-20141205.1.gentoo.patch
rename to sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch
index 742ea46..c29200f 100644
--- a/sci-chemistry/gamess/files/gamess-20141205.1.gentoo.patch
+++ b/sci-chemistry/gamess/files/gamess-20161808.1.gentoo.patch
@@ -1,7 +1,7 @@
 diff -urN gamess.orig/comp gamess/comp
---- gamess.orig/comp	2015-01-15 17:49:05.000000000 +0300
-+++ gamess/comp	2016-05-26 11:40:00.143511481 +0300
-@@ -1535,7 +1535,7 @@
+--- gamess.orig/comp	2016-10-08 17:15:03.000000000 +0300
++++ gamess/comp	2016-11-29 11:30:44.836507346 +0300
+@@ -1548,7 +1548,7 @@
  #
     case gfortran:
  #
@@ -10,19 +10,18 @@ diff -urN gamess.orig/comp gamess/comp
        if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
  
        set EXTRAOPT=" "
-@@ -1577,6 +1577,11 @@
-             breaksw
-          case 4.8:
-          case 4.9:
-+	 case 5.0:
-+	 case 5.1:
-+	 case 5.2:
-+	 case 5.3:
+@@ -1593,6 +1593,10 @@
+          case 5.1:
+          case 5.2:
+          case 5.3:
++	 case 5.4:
 +	 case 6.0:
++	 case 6.1:
++	 case 6.2:
              if ($MODULE == cosmo)  set OPT='-O0'
              if ($MODULE == dcscf)  set OPT='-O0'
              if ($MODULE == tddgrd) set OPT='-O0'
-@@ -1605,7 +1610,7 @@
+@@ -1621,7 +1625,7 @@
  #    optimizations in 32 bit mode, as a function of the ifort version.
  #
     case ifort:
@@ -31,7 +30,7 @@ diff -urN gamess.orig/comp gamess/comp
     if ($MODULE == delocl) set OPT='-O0'  # from Cheol
     if ($MODULE == prpamm) set OPT='-O0'  # for exam13
     if ($MODULE == zheev)  set OPT='-O0'
-@@ -1740,7 +1745,7 @@
+@@ -1766,7 +1770,7 @@
  #
  #         first, initialize OPT and EXTRAOPT
  #
@@ -40,19 +39,18 @@ diff -urN gamess.orig/comp gamess/comp
        if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
  
        set EXTRAOPT=" "
-@@ -1793,6 +1798,11 @@
-             breaksw
-          case 4.8:
-          case 4.9:
-+	 case 5.0:
-+	 case 5.1:
-+	 case 5.2:
-+	 case 5.3:
+@@ -1823,6 +1827,10 @@
+          case 5.1:
+          case 5.2:
+          case 5.3:
++	 case 5.4:
 +	 case 6.0:
++	 case 6.1:
++	 case 6.2:
              if ($MODULE == cosmo)  set OPT='-O0'  # same issue as seen in 4.6
              if ($MODULE == dcscf)  set OPT='-O0'  # exam44, continues from 4.7
              if ($MODULE == tddgrd) set OPT='-O0'  # exam41, continues from 4.6
-@@ -1829,7 +1839,7 @@
+@@ -1864,7 +1872,7 @@
  #     -WB means warn but don't fail on out-of-bounds array references
  #     -ftz flushes underflow results to zero
  #
@@ -62,9 +60,9 @@ diff -urN gamess.orig/comp gamess/comp
  #       alas, I'm so tired of hearing about so many versions failing to
  #       diagonalize, that this time critical code is run w/o optimization.
 diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
---- gamess.orig/ddi/compddi	2015-01-15 17:49:05.000000000 +0300
-+++ gamess/ddi/compddi	2016-05-26 11:30:34.601322818 +0300
-@@ -610,7 +610,7 @@
+--- gamess.orig/ddi/compddi	2016-06-22 21:28:44.000000000 +0300
++++ gamess/ddi/compddi	2016-11-29 11:28:19.067151986 +0300
+@@ -627,7 +627,7 @@
  
       set FORTRAN=$GMS_FORTRAN   # might be g77, gfortran, ifort, pgf77, f2c
  
@@ -73,7 +71,7 @@ diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
       set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
       set CLIBS  = "-lpthread"
  
-@@ -664,7 +664,7 @@
+@@ -681,7 +681,7 @@
                               set ARCH='-m64'
       if (`uname -p` == ia64) set ARCH=''
  
@@ -84,7 +82,7 @@ diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
  
 diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
 --- gamess.orig/ddi/kickoff/ddikick.c	2011-11-22 23:54:33.000000000 +0400
-+++ gamess/ddi/kickoff/ddikick.c	2016-05-26 11:30:34.601322818 +0300
++++ gamess/ddi/kickoff/ddikick.c	2016-11-29 11:28:19.068151988 +0300
 @@ -105,7 +105,7 @@
            remoteshell = argv[++i];
         } else {
@@ -95,8 +93,8 @@ diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
         }
  
 diff -urN gamess.orig/gms-files.csh gamess/gms-files.csh
---- gamess.orig/gms-files.csh	2014-05-16 18:14:43.000000000 +0400
-+++ gamess/gms-files.csh	2016-05-26 11:30:34.601322818 +0300
+--- gamess.orig/gms-files.csh	2016-09-07 22:42:51.000000000 +0300
++++ gamess/gms-files.csh	2016-11-29 11:28:19.068151988 +0300
 @@ -28,7 +28,7 @@
  #     to see all the file definitions (one is just below).
  #
@@ -107,9 +105,9 @@ diff -urN gamess.orig/gms-files.csh gamess/gms-files.csh
  setenv  NUCBAS /dev/null
  setenv  POSBAS /dev/null
 diff -urN gamess.orig/lked gamess/lked
---- gamess.orig/lked	2014-12-08 20:56:59.000000000 +0300
-+++ gamess/lked	2016-05-26 11:41:11.124667982 +0300
-@@ -356,12 +356,12 @@
+--- gamess.orig/lked	2016-07-29 20:59:09.000000000 +0300
++++ gamess/lked	2016-11-29 11:32:22.885745512 +0300
+@@ -362,12 +362,12 @@
     switch ($GMS_FORTRAN)
       case gfortran:
          set LDR='gfortran'
@@ -124,7 +122,7 @@ diff -urN gamess.orig/lked gamess/lked
          set FORTLIBS='-Vaxlib'
          breaksw
       case pgfortran:
-@@ -420,12 +420,7 @@
+@@ -426,12 +426,7 @@
        #     Otherwise, attempt a link against shared object libs.
        #     See the 64 bit Atlas below for a way to fix the linker's
        #     not being able to locate -lf77blas, if that happens.
@@ -138,13 +136,14 @@ diff -urN gamess.orig/lked gamess/lked
        set BLAS=' '
        breaksw
  
-@@ -459,12 +454,12 @@
+@@ -465,13 +460,13 @@
     switch ($GMS_FORTRAN)
        case gfortran:
           set LDR='gfortran'
 -         set LDOPTS=' '
 +         set gentoo-LDOPTS=' '
           set FORTLIBS=' '
+          if ($GMS_OPENMP == true) set LDOPTS="$LDOPTS -fopenmp"
           breaksw
        case ifort:
           set LDR='ifort'
@@ -152,8 +151,8 @@ diff -urN gamess.orig/lked gamess/lked
 +         set gentoo-LDOPTS=' '  # -Wl,-M generates a load map
  #            this auxiliary library seems to have disappeared in ifort 10
           set FORTLIBS=' '
-          if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
-@@ -581,13 +576,7 @@
+          if ($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
+@@ -616,13 +611,7 @@
        #          ln -s liblapack_atlas.so.3.0 liblapack.so
        #          ln -s liblapack.so.3.0       liblapack.so
        #     It is strange the RPM's don't do these soft links for us.
@@ -170,7 +169,7 @@ diff -urN gamess.orig/lked gamess/lked
  
 diff -urN gamess.orig/runall gamess/runall
 --- gamess.orig/runall	2012-02-03 03:55:01.000000000 +0400
-+++ gamess/runall	2016-05-26 11:30:34.603322822 +0300
++++ gamess/runall	2016-11-29 11:28:19.069151991 +0300
 @@ -46,7 +46,7 @@
       xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM
       sleep 2
@@ -181,9 +180,9 @@ diff -urN gamess.orig/runall gamess/runall
    @ i++
  end
 diff -urN gamess.orig/rungms gamess/rungms
---- gamess.orig/rungms	2014-12-10 19:01:06.000000000 +0300
-+++ gamess/rungms	2016-05-26 11:42:23.316828732 +0300
-@@ -60,9 +60,9 @@
+--- gamess.orig/rungms	2016-10-08 17:16:14.000000000 +0300
++++ gamess/rungms	2016-11-29 11:28:19.070151993 +0300
+@@ -61,9 +61,9 @@
  #       See also a very old LoadLeveler "ll-gms" for some IBM systems.
  #
  set TARGET=sockets

diff --git a/sci-chemistry/gamess/gamess-20130501.1.ebuild b/sci-chemistry/gamess/gamess-20130501.1.ebuild
deleted file mode 100644
index 8cc04fb..0000000
--- a/sci-chemistry/gamess/gamess-20130501.1.ebuild
+++ /dev/null
@@ -1,338 +0,0 @@
-# Copyright 1999-2015 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Id$
-
-EAPI=5
-
-inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs
-
-DESCRIPTION="A powerful quantum chemistry package"
-HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
-SRC_URI="
-	${P}.tar.gz
-	qmmm-tinker? ( tinker.tar.Z )"
-
-SLOT="0"
-LICENSE="gamess"
-# NOTE: PLEASE do not stabilize gamess. It does not make sense
-# since the tarball has fetch restrictions and upstream only
-# provides the latest version. In other words: As soon as a
-# new version comes out the stable version will be useless since
-# users can not get at the tarball any more.
-KEYWORDS="~amd64 ~ppc ~x86"
-IUSE="mpi neo pax_kernel qmmm-tinker"
-
-CDEPEND="
-	app-shells/tcsh
-	mpi? ( virtual/mpi )
-	virtual/blas"
-DEPEND="${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 MAY 2013 (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}/${P}.gentoo.patch"
-	# select arch
-	# NOTE: please leave lked alone; it should be good as is!!
-	cd "${S}"
-	local active_arch;
-	if [[ "${ARCH}" == "amd64" ]]; then
-		active_arch="linux64";
-	else
-		active_arch="linux32";
-	fi
-
-	# for hardened-gcc let't turn off ssp, since it breakes
-	# a few routines
-	if use pax_kernel && [[ ${FCOMP} == g77 ]]; then
-		FFLAGS="${FFLAGS} -fno-stack-protector-all"
-	fi
-
-	# Enable mpi stuff
-	if use mpi; then
-		sed -e "s:set COMM = sockets:set COMM = mpi:g" \
-			-i ddi/compddi || die "Enabling mpi build failed"
-		sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH =	'-I/usr/include ':g" \
-			-i ddi/compddi || die "Enabling mpi build failed"
-		sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \
-			-i lked || die "Enabling mpi build failed"
-	fi
-
-	# enable NEO
-	if use neo; then
-		sed -e "s:NEO=false:NEO=true:" -i compall lked || \
-			die "Failed to enable NEO code"
-	else
-		sed -e "s:NEO=true:NEO=false:" -i compall lked || \
-			die "Failed to disable NEO code"
-	fi
-	# enable GAMESS-qmmm
-	if use qmmm-tinker; then
-		epatch "${FILESDIR}/${PN}-qmmm-tinker-fix-idate.patch"
-		sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \
-			die "Failed to enable TINKER code"
-		if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000"
-		else
-			einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM"
-			sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \
-			 -i tinker/sizes.i \
-			 || die "Setting QMMM_GAMESS_MAXMM failed"
-			sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \
-			 -i source/inputb.src \
-			 || die "Setting QMMM_GAMESS_MAXMM failed"
-		fi
-		if [ "x$QMMM_GAMESS_MAXCLASS" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXMM set. Using default value = 250"
-		else
-			sed -e "s:maxclass=250:maxclass=$QMMM_GAMESS_MAXCLASS:g" \
-				-i tinker/sizes.i \
-				|| die "Setting QMMM_GAMESS_MAXCLASS failed"
-		fi
-		if [ "x$QMMM_GAMESS_MAXCTYP" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXCTYP set. Using default value = 500"
-		else
-			sed -e "s:maxtyp=500:maxtyp=$QMMM_GAMESS_MAXCTYP:g" \
-				-i tinker/sizes.i \
-				|| die "Setting QMMM_GAMESS_MAXCTYP failed"
-		fi
-		if [ "x$QMMM_GAMESS_MAXHESS" == "x" ]; then
-			einfo "No QMMM_GAMESS_MAXHESS set. Usingdefault value = 1000000"
-		else
-			sed -e "s:maxhess=1000000:maxhess=$QMMM_GAMESS_MAXHESS:g" \
-				-i tinker/sizes.i \
-				|| die "Setting QMMM_GAMESS_MAXHESS failed"
-		fi
-	fi
-	# create proper activate sourcefile
-	cp "./tools/actvte.code" "./tools/actvte.f" || \
-		die "Failed to create actvte.f"
-	sed -e "s/^\*UNX/    /" -i "./tools/actvte.f" || \
-		die "Failed to perform UNX substitutions in actvte.f"
-
-	# fix GAMESS' compall script to use proper CC
-	sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \
-		-i compall || die "Failed setting up compall script"
-
-	# insert proper FFLAGS into GAMESS' comp makefile
-	# in case we're using ifc let's strip all the gcc
-	# specific stuff
-	if [[ ${FCOMP} == "ifort" ]]; then
-		sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
-			-i comp || die "Failed setting up comp script"
-	elif ! use x86; then
-		sed -e "s/-malign-double //" \
-			-e "s/gentoo-OPT='-O2'/OPT='${FFLAGS}'/" \
-			-i comp || die "Failed setting up comp script"
-	else
-		sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
-			-i comp || die "Failed setting up comp script"
-	fi
-
-	# fix up GAMESS' linker script;
-	sed -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \
-		-i lked || die "Failed setting up lked script"
-	# fix up GAMESS' ddi TCP/IP socket build
-	sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \
-		-i ddi/compddi || die "Failed setting up compddi script"
-	# Creating install.info
-	cat > install.info <<-EOF
-	#!/bin/csh
-	setenv GMS_PATH $WORKDIR/gamess
-	setenv GMS_BUILD_DIR $WORKDIR/gamess
-	setenv GMS_TARGET $active_arch
-	setenv GMS_FORTRAN $FCOMP
-	setenv GMS_GFORTRAN_VERNO 4.7
-	setenv GMS_MATHLIB atlas
-	setenv GMS_MATHLIB_PATH  /usr/$(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 ${PN}.00.x rungms gms-files.csh \
-		|| die "Failed installing binaries"
-	if use !mpi; then
-		dobin ddi/ddikick.x \
-			|| die "Failed installing binaries"
-	fi
-
-	# the docs
-	dodoc *.DOC qmnuc/*.DOC
-
-	# install ericftm
-	insinto /usr/share/${PN}
-	doins auxdata/ericfmt.dat
-
-	# install mcpdata
-	insinto /usr/share/${PN}/MCP
-	doins auxdata/MCP/*
-
-	# install BASES
-	insinto /usr/share/${PN}/BASES
-	doins auxdata/BASES/*
-
-	# install QUANPOL
-	insinto /usr/share/${PN}/QUANPOL
-	doins auxdata/QUANPOL/*
-
-	# install tinker params in case of qmmm
-	if use qmmm-tinker ; then
-			dodoc tinker/simomm.doc
-			insinto /usr/share/${PN}
-			doins -r tinker/params51
-	fi
-
-	# install the tests the user should run, and
-	# fix up the runscript; also grab a copy of rungms
-	# so the user is ready to run the tests
-	insinto /usr/share/${PN}/tests
-	insopts -m0644
-	doins -r tests/*
-	insopts -m0744
-	doins runall
-	#doins tools/checktst/checktst tools/checktst/chkabs || \
-	#	die "Failed to install main test checker"
-	#doins tools/checktst/exam* || \
-	#	die "Failed to install individual test files"
-
-	insinto /usr/share/${PN}/neotests
-	insopts -m0644
-	doins -r qmnuc/neotests/*
-}
-
-pkg_postinst() {
-	echo
-	einfo "Before you use GAMESS for any serious work you HAVE"
-	einfo "to run the supplied test files located in"
-	einfo "/usr/share/gamess/tests and check them thoroughly."
-	einfo "Otherwise all scientific publications resulting from"
-	einfo "your GAMESS runs should be immediately rejected :)"
-	einfo "To do so copy the content of /usr/share/gamess/tests"
-	einfo "to some temporary location and execute './runall'. "
-	einfo "Then run the checktst script in the same directory to"
-	einfo "validate the tests."
-	einfo "Please consult TEST.DOC and the other docs!"
-
-	if [[ ${FCOMP} == "ifort" ]]; then
-		echo
-		ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away"
-		ewarn "from ifc-9.0 for now and use the ifc-8.1 series of"
-		ewarn "compilers UNLESS you can run through ALL of the "
-		ewarn "test cases (see above) successfully."
-	fi
-
-	echo
-	einfo "If you want to run on more than a single CPU"
-	einfo "you will have to acquaint yourself with the way GAMESS"
-	einfo "does multiprocessor runs and adjust rungms according to"
-	einfo "your target network architecture."
-	echo
-}

diff --git a/sci-chemistry/gamess/gamess-20141205.1.ebuild b/sci-chemistry/gamess/gamess-20161808.1.ebuild
similarity index 99%
rename from sci-chemistry/gamess/gamess-20141205.1.ebuild
rename to sci-chemistry/gamess/gamess-20161808.1.ebuild
index 1fb80b7..8f62aa6 100644
--- a/sci-chemistry/gamess/gamess-20141205.1.ebuild
+++ b/sci-chemistry/gamess/gamess-20161808.1.ebuild
@@ -2,7 +2,7 @@
 # Distributed under the terms of the GNU General Public License v2
 # $Id$
 
-EAPI=5
+EAPI=6
 
 inherit eutils fortran-2 flag-o-matic pax-utils toolchain-funcs
 
@@ -36,7 +36,7 @@ S="${WORKDIR}/${PN}"
 RESTRICT="fetch"
 
 GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="5 DEC 2014 (R1)"
+GAMESS_VERSION="18 AUG 2016 (R1)"
 
 pkg_nofetch() {
 	echo
@@ -106,6 +106,7 @@ src_prepare() {
 	tc-export PKG_CONFIG
 	# apply LINUX-arch patches to gamess makesfiles
 	epatch "${FILESDIR}/${P}.gentoo.patch"
+	eapply_user
 	# select arch
 	# NOTE: please leave lked alone; it should be good as is!!
 	cd "${S}"