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authorMarkus Dittrich <markusle@gentoo.org>2008-05-08 17:42:47 +0000
committerMarkus Dittrich <markusle@gentoo.org>2008-05-08 17:42:47 +0000
commitdf64bd14feebcb7224e21569d6bfa3875e48e00f (patch)
treecb2fdd0e91205cfdfa2c88568296a7938251d860 /sci-chemistry/gamess
parentamd64 stable (diff)
downloadgentoo-2-df64bd14feebcb7224e21569d6bfa3875e48e00f.tar.gz
gentoo-2-df64bd14feebcb7224e21569d6bfa3875e48e00f.tar.bz2
gentoo-2-df64bd14feebcb7224e21569d6bfa3875e48e00f.zip
Version bump (fixes bug #220855).
(Portage version: 2.1.5_rc7)
Diffstat (limited to 'sci-chemistry/gamess')
-rw-r--r--sci-chemistry/gamess/ChangeLog11
-rw-r--r--sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch221
-rw-r--r--sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch222
-rw-r--r--sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch339
-rw-r--r--sci-chemistry/gamess/gamess-20060907.4.ebuild214
-rw-r--r--sci-chemistry/gamess/gamess-20080411.1.ebuild (renamed from sci-chemistry/gamess/gamess-20070324.1.ebuild)39
6 files changed, 370 insertions, 676 deletions
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index a8bcb44208ae..fbb8d00708b4 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -1,6 +1,15 @@
# ChangeLog for sci-chemistry/gamess
# Copyright 1999-2008 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.24 2008/03/18 21:35:53 markusle Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.25 2008/05/08 17:42:47 markusle Exp $
+
+*gamess-20080411.1 (08 May 2008)
+
+ 08 May 2008; Markus Dittrich <markusle@gentoo.org>
+ -files/gamess-20060907.4.gentoo.patch,
+ -files/gamess-20070324.1.gentoo.patch,
+ +files/gamess-20080411.1.gentoo.patch, -gamess-20060907.4.ebuild,
+ -gamess-20070324.1.ebuild, +gamess-20080411.1.ebuild:
+ Version bump (fixes bug #220855).
*gamess-20070324.6 (18 Mar 2008)
diff --git a/sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch b/sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch
deleted file mode 100644
index 746f778de006..000000000000
--- a/sci-chemistry/gamess/files/gamess-20060907.4.gentoo.patch
+++ /dev/null
@@ -1,221 +0,0 @@
-diff -Naur gamess/comp gamess-new/comp
---- gamess/comp 2006-11-06 10:17:54.000000000 -0500
-+++ gamess-new/comp 2006-12-13 18:06:06.000000000 -0500
-@@ -11,8 +11,8 @@
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
- # 2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux-pc
-+#chdir /u1/mike/gamess
- #
- # ---- and now the script begins...
- #
-@@ -300,6 +300,7 @@
- if ($MODULE == neomp2) set NEOCMP=true
- if ($MODULE == neosym) set NEOCMP=true
- if ($MODULE == neotrn) set NEOCMP=true
-+if ($MODULE == neopos) set NEOCMP=true
- if ($NEOCMP == true && $ACTONLY != true) set SRCDIR=qmnuc/neo
- #
- # ----- Does this module need to be activated? -----
-@@ -701,7 +702,7 @@
- switch ($FORTRAN)
-
- case gfortran:
-- set OPT='-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- if (($MODULE == qeigen) || ($MODULE == int2c)) then
- mv $MODULE.f $MODULE.junk
-@@ -1148,7 +1149,7 @@
- # The only thing you need to change is the next line.
- # Note: you must make the analogous choice in compddi and lked, as well.
- #
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
- #
- switch ($FORTRAN)
- #
-@@ -1167,7 +1168,7 @@
- # Pentium II fractionally). None of these optimizations are used below.
- #
- 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
- #
-@@ -1203,7 +1204,7 @@
- # -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 == qeigen) || ($MODULE == int2c)) then
- mv $MODULE.f $MODULE.junk
-@@ -1230,7 +1231,7 @@
- # but that may cause certain ifort versions to fail on some files.
- #
- case ifort:
-- set OPT = '-O3'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == delocl) set OPT='-O0' # from Cheol
- if ($MODULE == zheev) set OPT='-O0'
- set echo
-diff -Naur gamess/compall gamess-new/compall
---- gamess/compall 2006-11-19 18:02:49.000000000 -0500
-+++ gamess-new/compall 2006-12-13 09:13:42.000000000 -0500
-@@ -12,8 +12,8 @@
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
- # 2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux-pc
-+#chdir /u1/mike/gamess
- #
- # ----- and now the script begins...
- #
-diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi
---- gamess/ddi/compddi 2006-08-30 09:34:15.000000000 -0400
-+++ gamess-new/ddi/compddi 2006-12-13 09:14:23.000000000 -0500
-@@ -14,7 +14,7 @@
- # fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
- #
-- set TARGET = ibm64
-+ set TARGET = linux-pc
-
- # 2. Choose DDI communication layer, the only legal values are
- # sockets,mixed,mpi,shmem,lapi
-@@ -488,9 +488,9 @@
- #
- if($TARGET == linux-pc) then
-
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
- set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include"
-
- switch ($FORTRAN)
-diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess-new/ddi/tools/ddikick/ddikick.c
---- gamess/ddi/tools/ddikick/ddikick.c 2006-06-05 03:15:09.000000000 -0400
-+++ gamess-new/ddi/tools/ddikick/ddikick.c 2006-12-13 09:13:42.000000000 -0500
-@@ -105,7 +105,7 @@
- remoteshell = argv[++i];
- } else {
- if((remoteshell = getenv("DDI_RSH")) == NULL) {
-- remoteshell = (char *) strdup("rsh");
-+ remoteshell = (char *) strdup("ssh");
- }
- }
-
-diff -Naur gamess/lked gamess-new/lked
---- gamess/lked 2006-11-19 18:02:58.000000000 -0500
-+++ gamess-new/lked 2006-12-13 09:13:42.000000000 -0500
-@@ -14,8 +14,8 @@
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
- # 2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux-pc
-+#chdir /u1/mike/gamess
- #
- # ---- and now the script begins...
- #
-@@ -330,22 +330,22 @@
- #
- if ($TARGET == linux-pc) then
- #
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
- #
- switch ($FORTRAN)
- case g77:
- set LDR='g77'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- set LIBRARIES=' '
- breaksw
- case gfortran:
- set LDR='gfortran'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set LIBRARIES=' '
- breaksw
- case ifort:
- set LDR='ifort'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- set LIBRARIES='-Vaxlib'
- breaksw
- case pgf77:
-diff -Naur gamess/runall gamess-new/runall
---- gamess/runall 2006-11-06 10:04:51.000000000 -0500
-+++ gamess-new/runall 2006-12-13 09:13:42.000000000 -0500
-@@ -10,7 +10,7 @@
- # Edit this file to set the base path to GAMESS, and execute it to be
- # sure all the jobs TERMINATED NORMALLY, and got correct numbers too.
- #
--chdir /u1/mike/gamess
-+#chdir /u1/mike/gamess
- set VERNO=00
- #
- foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \
-diff -Naur gamess/rungms gamess-new/rungms
---- gamess/rungms 2006-11-19 18:09:11.000000000 -0500
-+++ gamess-new/rungms 2006-12-13 09:13:42.000000000 -0500
-@@ -54,7 +54,7 @@
- # of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
- #
- set TARGET=sockets
--set SCR=/scr/$USER
-+set SCR=`pwd`
- #
- set JOB=$1 # name of the input file xxx.inp, give only the xxx part
- set VERNO=$2 # revision number of the executable created by 'lked' step
-@@ -114,14 +114,14 @@
- #
- set echo
- # ASCII input files (see explanation above)
--setenv ERICFMT ~mike/gamess/ericfmt.dat
--setenv MCPPATH ~mike/gamess/mcpdata
-+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
-+setenv MCPPATH /usr/share/gamess/mcpdata
- setenv EXTBAS /dev/null
- setenv NUCBAS /dev/null
- #
--setenv IRCDATA ~$USER/scr/$JOB.irc
-+setenv IRCDATA $SCR/$JOB.irc
- 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
-@@ -151,8 +151,8 @@
- setenv SOINTY $SCR/$JOB.F32
- setenv SOINTZ $SCR/$JOB.F33
- setenv SORESC $SCR/$JOB.F34
--setenv SIMEN ~$USER/scr/$JOB.simen
--setenv SIMCOR ~$USER/scr/$JOB.simcor
-+setenv SIMEN $SCR/$JOB.simen
-+setenv SIMCOR $SCR/$JOB.simcor
- setenv GCILIST $SCR/$JOB.F37
- setenv HESSIAN $SCR/$JOB.F38
- setenv SOCCDAT $SCR/$JOB.F40
-@@ -332,7 +332,7 @@
- if ($os == HP-UX) set GMSPATH=/zr/mike/gamess
- if ($os == IRIX) set GMSPATH=/home/hbar4/people/schmidt/gamess
- if ($os == IRIX64) set GMSPATH=/home/hbar4/people/schmidt/gamess
-- if ($os == Linux) set GMSPATH=/cu/mike/gamess
-+ if ($os == Linux) set GMSPATH=/usr/bin
- if ($os == OSF1) set GMSPATH=/au/mike/gamess
- if ($os == SunOS) set GMSPATH=/hf/mike/gamess
- # special compilation for my old Sun (uname also replies SunOS)
diff --git a/sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch
deleted file mode 100644
index 4d552d153f7f..000000000000
--- a/sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch
+++ /dev/null
@@ -1,222 +0,0 @@
-diff -Naur gamess/comp gamess-new/comp
---- gamess/comp 2007-03-24 18:21:35.000000000 -0400
-+++ gamess-new/comp 2007-04-17 15:02:02.000000000 -0400
-@@ -12,8 +12,8 @@
- # sgi32,sgi64,sun32,sun64
- # 2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux32
-+#chdir /u1/mike/gamess
- #
- # ---- and now the script begins...
- #
-@@ -1112,7 +1112,7 @@
- # The only thing you need to change is the next line.
- # Note: you must make the analogous choice in compddi and lked, as well.
- #
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
- #
- switch ($FORTRAN)
- #
-@@ -1131,7 +1131,7 @@
- # Pentium II fractionally). None of these optimizations are used below.
- #
- 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
- #
-@@ -1167,7 +1167,7 @@
- # -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 == qeigen) || ($MODULE == int2c)) then
- mv $MODULE.f $MODULE.junk
-@@ -1194,7 +1194,7 @@
- # but that may cause certain ifort versions to fail on some files.
- #
- case ifort:
-- set OPT = '-O3'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == delocl) set OPT='-O0' # from Cheol
- if ($MODULE == zheev) set OPT='-O0'
- set echo
-diff -Naur gamess/compall gamess-new/compall
---- gamess/compall 2007-03-24 12:44:31.000000000 -0400
-+++ gamess-new/compall 2007-04-17 15:02:09.000000000 -0400
-@@ -13,8 +13,8 @@
- # sgi32,sgi64,sun32,sun64
- # 2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux32
-+#chdir /u1/mike/gamess
- #
- # ----- and now the script begins...
- #
-@@ -412,7 +412,7 @@
- #
- # optional Nuclear-Electronic Orbital method, using NEO code
- #
--set NEO=false
-+set NEO=true
- if ($NEO == true) then
- ./comp neo
- ./comp neobas
-diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi
---- gamess/ddi/compddi 2007-03-19 13:51:55.000000000 -0400
-+++ gamess-new/ddi/compddi 2007-04-17 15:02:48.000000000 -0400
-@@ -15,7 +15,7 @@
- # linux32,linux64,linux-ia64,mac32,macG5,necsx,
- # sgi32,sgi64,sun32,sun64
- #
-- set TARGET = ibm64
-+ set TARGET = linux32
-
- # 2. Choose DDI communication layer, the only legal values are
- # sockets,mixed,mpi,shmem,lapi,armci
-@@ -535,9 +535,9 @@
- #
- if($TARGET == linux32) then
-
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
- set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include"
-
- switch ($FORTRAN)
-diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess-new/ddi/tools/ddikick/ddikick.c
---- gamess/ddi/tools/ddikick/ddikick.c 2006-06-05 03:15:09.000000000 -0400
-+++ gamess-new/ddi/tools/ddikick/ddikick.c 2007-04-17 15:03:01.000000000 -0400
-@@ -105,7 +105,7 @@
- remoteshell = argv[++i];
- } else {
- if((remoteshell = getenv("DDI_RSH")) == NULL) {
-- remoteshell = (char *) strdup("rsh");
-+ remoteshell = (char *) strdup("ssh");
- }
- }
-
-diff -Naur gamess/lked gamess-new/lked
---- gamess/lked 2007-03-24 12:44:22.000000000 -0400
-+++ gamess-new/lked 2007-04-17 15:04:16.000000000 -0400
-@@ -15,8 +15,8 @@
- # sgi32,sgi64,sun32,sun64
- # 2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux32
-+#chdir /u1/mike/gamess
- #
- # ---- and now the script begins...
- #
-@@ -285,22 +285,22 @@
- #
- if ($TARGET == linux32) then
- #
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
- #
- switch ($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 LIBRARIES=' '
- breaksw
- case gfortran:
- set LDR='gfortran'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set LIBRARIES=' '
- 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 LIBRARIES='-Vaxlib'
- breaksw
- case pgf77:
-diff -Naur gamess/runall gamess-new/runall
---- gamess/runall 2007-03-05 16:59:51.000000000 -0500
-+++ gamess-new/runall 2007-04-17 15:04:31.000000000 -0400
-@@ -10,7 +10,7 @@
- # Edit this file to set the base path to GAMESS, and execute it to be
- # sure all the jobs TERMINATED NORMALLY, and got correct numbers too.
- #
--chdir /u1/mike/gamess
-+#chdir /u1/mike/gamess
- set VERNO=00
- #
- foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \
-diff -Naur gamess/rungms gamess-new/rungms
---- gamess/rungms 2007-03-14 18:23:34.000000000 -0400
-+++ gamess-new/rungms 2007-04-17 15:06:23.000000000 -0400
-@@ -54,7 +54,7 @@
- # of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
- #
- 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=$2 # revision number of the executable created by 'lked' step
-@@ -119,14 +119,14 @@
- #
- set echo
- # ASCII input files (see explanation above)
--setenv ERICFMT ~mike/gamess/ericfmt.dat
--setenv MCPPATH ~mike/gamess/mcpdata
-+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
-+setenv MCPPATH /usr/share/gamess/mcpdata
- setenv EXTBAS /dev/null
- setenv NUCBAS /dev/null
- #
--setenv IRCDATA ~$USER/scr/$JOB.irc
-+setenv IRCDATA $SCR/$JOB.irc
- 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
-@@ -156,8 +156,8 @@
- setenv SOINTY $SCR/$JOB.F32
- setenv SOINTZ $SCR/$JOB.F33
- setenv SORESC $SCR/$JOB.F34
--setenv SIMEN ~$USER/scr/$JOB.simen
--setenv SIMCOR ~$USER/scr/$JOB.simcor
-+setenv SIMEN $SCR/$JOB.simen
-+setenv SIMCOR $SCR/$JOB.simcor
- setenv GCILIST $SCR/$JOB.F37
- setenv HESSIAN $SCR/$JOB.F38
- setenv SOCCDAT $SCR/$JOB.F40
-@@ -242,7 +242,7 @@
- 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
-@@ -343,7 +343,7 @@
- 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 ($os == SunOS) set GMSPATH=/hf/mike/gamess
- # special compilation for Sun E450 uSPARC (uname also= SunOS)
diff --git a/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch
new file mode 100644
index 000000000000..38f2fe553f74
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch
@@ -0,0 +1,339 @@
+diff -Naur gamess/comp gamess.new/comp
+--- gamess/comp 2008-03-19 19:56:14.000000000 -0400
++++ gamess.new/comp 2008-05-08 09:12:01.000000000 -0400
+@@ -12,8 +12,8 @@
+ # sgi32,sgi64,sun32,sun64
+ # 2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=gentoo-target
++#chdir /u1/mike/gamess
+ #
+ # ---- and now the script begins...
+ #
+@@ -100,9 +100,7 @@
+ # 1st is Fedora Core's, 2nd is ASCI download from ORNL, 3rd is Atlas
+ # the names of the latter two files on your system might well be
+ # different from these, edit here and in 'lked' to match your paths.
+-if (($TARGET == linux32) && (-e /usr/lib/libblas.a)) set BLAS3=true
+-if (($TARGET == linux32) && (-e /usr/local/bin/libblas-asci.a)) set BLAS3=true
+-if (($TARGET == linux32) && (-e /usr/local/lib/libatlas.a)) set BLAS3=true
++if ($TARGET == linux32) set BLAS3=true
+ # For next two, assume that a math library will exist when
+ # we arrive at the link step: MKL or Atlas or ACML....
+ if ($TARGET == linux64) set BLAS3=true
+@@ -1112,7 +1110,7 @@
+ # The only thing you need to change is the next line.
+ # Note: you must make the analogous choice in compddi and lked, as well.
+ #
+- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
++ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
+ #
+ switch ($FORTRAN)
+ #
+@@ -1131,7 +1129,7 @@
+ # Pentium II fractionally). None of these optimizations are used below.
+ #
+ case g77:
+- set OPT = '-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ #
+@@ -1167,7 +1165,7 @@
+ # -std=legacy suppresses warnings about use of f77 constructs.
+ #
+ case gfortran:
+- set OPT='-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1197,7 +1195,7 @@
+ # optimizations in 32 bit mode, as a function of the ifort version.
+ #
+ case ifort:
+- set OPT = '-O3'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == delocl) set OPT='-O0' # from Cheol
+ if ($MODULE == zheev) set OPT='-O0'
+ set echo
+@@ -1344,12 +1342,12 @@
+ # Note: you must make the analogous choice in compddi and lked, as well.
+ # If you wish to use ifort in 64 bit mode, use only target=linux-ia64.
+ #
+- set FORTRAN=gfortran # choose from gfortran, pgf77, pathf90
++ set FORTRAN=gentoo-g77 # choose from gfortran, pgf77, pathf90
+ #
+ switch ($FORTRAN)
+
+ case gfortran:
+- set OPT='-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+ mv $MODULE.f $MODULE.junk
+diff -Naur gamess/compall gamess.new/compall
+--- gamess/compall 2008-04-11 14:47:57.000000000 -0400
++++ gamess.new/compall 2008-05-08 09:12:01.000000000 -0400
+@@ -13,8 +13,8 @@
+ # sgi32,sgi64,sun32,sun64
+ # 2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=gentoo-target
++#chdir /u1/mike/gamess
+ #
+ # ----- and now the script begins...
+ #
+@@ -139,8 +139,8 @@
+ if ($TARGET == axp64) ./comp blas
+ if ($TARGET == ibm64) ./comp blas
+ if ($TARGET == ibm-bg) ./comp blas
+-if ($TARGET == linux32) ./comp blas
+-if ($TARGET == linux64) ./comp blas
++#if ($TARGET == linux32) ./comp blas
++#if ($TARGET == linux64) ./comp blas
+ if ($TARGET == linux-ia64) ./comp blas
+ if ($TARGET == sun32) ./comp blas
+ if ($TARGET == sun64) ./comp blas
+@@ -428,7 +428,7 @@
+ #
+ # optional Nuclear-Electronic Orbital method, using NEO code
+ #
+-set NEO=false
++set NEO=true
+ if ($NEO == true) then
+ ./comp neo
+ ./comp neobas
+diff -Naur gamess/ddi/compddi gamess.new/ddi/compddi
+--- gamess/ddi/compddi 2008-03-05 09:21:30.000000000 -0500
++++ gamess.new/ddi/compddi 2008-05-08 09:12:01.000000000 -0400
+@@ -15,7 +15,7 @@
+ # linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx,
+ # sgi32,sgi64,sun32,sun64
+ #
+- set TARGET = ibm64
++ set TARGET = gentoo-target
+
+ # 2. Choose DDI communication layer, the only legal values are
+ # sockets,mixed,mpi,shmem,lapi,armci
+@@ -537,9 +537,9 @@
+ #
+ if($TARGET == linux32) then
+
+- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
++ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include"
+
+ switch ($FORTRAN)
+@@ -578,12 +578,12 @@
+
+ # for generic 64 bit Linux, choose one of the following,
+ # gfortran, pgf77, pathf90
+- if ($TARGET == linux64) set FORTRAN=gfortran
++ if ($TARGET == linux64) set FORTRAN=gentoo-g77
+ #
+ # for linux-ia64, leave the choice set to ifort (do not change!)
+ if ($TARGET == linux-ia64) set FORTRAN=ifort
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+
+ if ($TARGET == linux64) then
+ set CFLAGS = "-DLINUX -m64 -O3 -fstrict-aliasing -I./include"
+diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess.new/ddi/tools/ddikick/ddikick.c
+--- gamess/ddi/tools/ddikick/ddikick.c 2006-06-05 03:15:09.000000000 -0400
++++ gamess.new/ddi/tools/ddikick/ddikick.c 2008-05-08 09:12:01.000000000 -0400
+@@ -105,7 +105,7 @@
+ remoteshell = argv[++i];
+ } else {
+ if((remoteshell = getenv("DDI_RSH")) == NULL) {
+- remoteshell = (char *) strdup("rsh");
++ remoteshell = (char *) strdup("ssh");
+ }
+ }
+
+diff -Naur gamess/lked gamess.new/lked
+--- gamess/lked 2008-04-11 14:47:43.000000000 -0400
++++ gamess.new/lked 2008-05-08 09:12:01.000000000 -0400
+@@ -15,8 +15,8 @@
+ # sgi32,sgi64,sun32,sun64
+ # 2. Choose your GAMESS directory tree.
+ #
+-set TARGET=ibm64
+-chdir /u1/mike/gamess
++set TARGET=linux32
++#chdir /u1/mike/gamess
+ #
+ # ---- and now the script begins...
+ #
+@@ -299,22 +299,22 @@
+ #
+ if ($TARGET == linux32) then
+ #
+- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
++ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
+ #
+ switch ($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 LIBRARIES=' '
+ breaksw
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set LIBRARIES=' '
+ 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 LIBRARIES='-Vaxlib'
+ breaksw
+ case pgf77:
+@@ -344,22 +344,22 @@
+ # Additional libraries not considered here are 32 bit versions
+ # of Atlas, MKL, or ACML, they are perfectly reasonable choices.
+ #
+- set BLASLIBRARY=' '
+- set BLAS='blas.o' # turn this off if a math library exists...
++ set BLASLIBRARY=`pkg-config --libs blas`
++ set BLAS=''
+ #
+- if (-e /usr/lib/libblas.a) then
+- set BLASLIBRARY="-lblas"
+- set BLAS=' '
+- endif
+- if (-e /usr/local/bin/libblas-asci.a) then
+- set BLASLIBRARY="/usr/local/bin/libblas-asci.a"
+- set BLAS=' '
+- endif
+- if (-e /usr/local/lib/libatlas.a) then
+- set BLASLIBRARY="/usr/local/lib/libf77blas.a"
+- set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a"
+- set BLAS=' '
+- endif
++# if (-e /usr/lib/libblas.a) then
++# set BLASLIBRARY="-lblas"
++# set BLAS=' '
++# endif
++# if (-e /usr/local/bin/libblas-asci.a) then
++# set BLASLIBRARY="/usr/local/bin/libblas-asci.a"
++# set BLAS=' '
++# endif
++# if (-e /usr/local/lib/libatlas.a) then
++# set BLASLIBRARY="/usr/local/lib/libf77blas.a"
++# set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a"
++# set BLAS=' '
++# endif
+ #
+ if ($BLAS == 'blas.o') then
+ echo " "
+diff -Naur gamess/runall gamess.new/runall
+--- gamess/runall 2008-03-18 16:18:58.000000000 -0400
++++ gamess.new/runall 2008-05-08 09:12:01.000000000 -0400
+@@ -10,7 +10,7 @@
+ # Edit this file to set the base path to GAMESS, and execute it to be
+ # sure all the jobs TERMINATED NORMALLY, and got correct numbers too.
+ #
+-chdir /u1/mike/gamess
++#chdir /u1/mike/gamess
+ set VERNO=00
+ #
+ foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \
+diff -Naur gamess/rungms gamess.new/rungms
+--- gamess/rungms 2008-03-13 19:56:18.000000000 -0400
++++ gamess.new/rungms 2008-05-08 09:14:03.000000000 -0400
+@@ -54,7 +54,7 @@
+ # of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
+ #
+ set TARGET=sockets
+-set SCR=/scr/$USER
++set SCR=`pwd`
+ #
+ set JOB=$1 # name of the input file xxx.inp, give only the xxx part
+ set VERNO=$2 # revision number of the executable created by 'lked' step
+@@ -119,15 +119,15 @@
+ #
+ set echo
+ # ASCII input files (see explanation above)
+-setenv ERICFMT ~mike/gamess/ericfmt.dat
+-setenv MCPPATH ~mike/gamess/mcpdata
++setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
++setenv MCPPATH /usr/share/gamess/mcpdata
+ setenv EXTBAS /dev/null
+ setenv NUCBAS /dev/null
+ #
+-setenv MAKEFP ~$USER/scr/$JOB.efp
+-setenv IRCDATA ~$USER/scr/$JOB.irc
++setenv MAKEFP $SCR/$JOB.efp
++setenv IRCDATA $SCR/$JOB.irc
+ 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
+@@ -157,8 +157,8 @@
+ setenv SOINTY $SCR/$JOB.F32
+ setenv SOINTZ $SCR/$JOB.F33
+ setenv SORESC $SCR/$JOB.F34
+-setenv SIMEN ~$USER/scr/$JOB.simen
+-setenv SIMCOR ~$USER/scr/$JOB.simcor
++setenv SIMEN $SCR/$JOB.simen
++setenv SIMCOR $SCR/$JOB.simcor
+ setenv GCILIST $SCR/$JOB.F37
+ setenv HESSIAN $SCR/$JOB.F38
+ setenv SOCCDAT $SCR/$JOB.F40
+@@ -303,7 +303,7 @@
+ 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
+@@ -406,7 +406,7 @@
+ 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 -Naur gamess/.rungms.rej.swo gamess.new/.rungms.rej.swo
+--- gamess/.rungms.rej.swo 1969-12-31 19:00:00.000000000 -0500
++++ gamess.new/.rungms.rej.swo 2008-05-08 09:13:01.000000000 -0400
+@@ -0,0 +1 @@
++b0VIM 7.1
+\ No newline at end of file
+diff -Naur gamess/source/zunix.c gamess.new/source/zunix.c
+--- gamess/source/zunix.c 2007-05-07 10:44:22.000000000 -0400
++++ gamess.new/source/zunix.c 2008-05-08 09:12:01.000000000 -0400
+@@ -331,6 +331,7 @@
+ #ifdef LINUX32
+
+ #include <stdlib.h>
++#include <string.h>
+ int memget_(nwords) int *nwords;
+ { int nbytes;
+ nbytes = (*nwords+2)*8;
+@@ -412,6 +413,7 @@
+
+ #include <stdlib.h>
+ #include <malloc.h>
++#include <string.h>
+
+ #define FORTINT long
+
diff --git a/sci-chemistry/gamess/gamess-20060907.4.ebuild b/sci-chemistry/gamess/gamess-20060907.4.ebuild
deleted file mode 100644
index 4fc67512d6c4..000000000000
--- a/sci-chemistry/gamess/gamess-20060907.4.ebuild
+++ /dev/null
@@ -1,214 +0,0 @@
-# Copyright 1999-2008 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20060907.4.ebuild,v 1.5 2008/03/18 21:35:53 markusle Exp $
-
-inherit eutils toolchain-funcs fortran flag-o-matic
-
-DESCRIPTION="A powerful quantum chemistry package"
-LICENSE="gamess"
-HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html"
-SRC_URI="${P}.tar.gz"
-
-SLOT="0"
-KEYWORDS="~ppc ~x86"
-IUSE="hardened blas"
-
-RESTRICT="fetch"
-
-DEPEND="app-shells/tcsh
- hardened? ( sys-apps/paxctl )
- blas? ( virtual/blas )"
-
-RDEPEND="app-shells/tcsh
- net-misc/openssh"
-
-S="${WORKDIR}/${PN}"
-
-GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="7 SEP 2006 (R4)"
-FORTRAN="ifc g77 gfortran"
-
-pkg_nofetch() {
- echo
- einfo "Please download ${PN}-current.tar.gz from"
- einfo "${GAMESS_DOWNLOAD}."
- einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!"
- einfo "Then move the tarball to"
- einfo "${DISTDIR}/${P}.tar.gz"
- echo
-}
-
-pkg_setup() {
- fortran_pkg_setup
-
- # blas and ifc don't go together
- if use blas && [[ "${FORTRANC}" = "ifc" ]]; then
- echo
- ewarn "${PN} can not be compiled with USE=blas and ifc."
- ewarn "Linking against GAMESS' internal blas instead."
- echo
- fi
-}
-
-src_unpack() {
- unpack ${A}
-
- # apply LINUX-arch patches to gamess makesfiles
- epatch "${FILESDIR}"/${P}.gentoo.patch
-
- # for hardened-gcc let't turn off ssp, since it breakes
- # a few routines
- cd "${S}"
- if use hardened && [[ "${FORTRANC}" = "g77" ]]; then
- FFLAGS="${FFLAGS} -fno-stack-protector-all"
- fi
-
- # enable NEO
- sed -e "s:NEO=false:NEO=true:" -i compall lked || \
- die "Failed to enable NEO code"
-
- # 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|$(tc-getCC) -c \$extraflags source/zunix.c|" \
- -i compall || die "Failed setting up compall script"
-
- # insert proper FFLAGS into GAMESS' comp makefile
- # in case we're using ifc let's strip all the gcc
- # specific stuff
- if [[ "${FORTRANC}" == "ifc" ]]; then
- sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \
- -e "s/gentoo-g77/${FORTRANC}/" \
- -i comp || die "Failed setting up comp script"
- elif ! use x86; then
- sed -e "s/-malign-double //" \
- -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
- -e "s/gentoo-g77/${FORTRANC}/" \
- -i comp || die "Failed setting up comp script"
- else
- sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \
- -e "s/gentoo-g77/${FORTRANC}/" \
- -i comp || die "Failed setting up comp script"
- fi
-
- # use proper blas
- if ! use blas || [[ "${FORTRANC}" = "ifc" ]]; then
- sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \
- -i lked || die "Failed to adjust blas in lked"
- fi
-
- # fix up GAMESS' linker script;
- sed -e "s/gentoo-g77/${FORTRANC}/" \
- -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)'/" \
- -e "s/gentoo-g77/${FORTRANC}/" \
- -i ddi/compddi || die "Failed setting up compddi script"
-
- # fix up the checker scripts for gamess tests
- sed -e "s:set GMSPATH:#set GMSPATH:g" \
- -e "s:\$GMSPATH/tools/checktst:.:g" \
- -i tools/checktst/checktst
-}
-
-src_compile() {
- # build actvte
- cd "${S}"/tools
- "${FORTRANC}" -o actvte.x actvte.f || \
- die "Failed to compile actvte.x"
-
- # for hardened (PAX) users and ifc we need to turn
- # MPROTECT off
- if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then
- /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \
- die "paxctl failed on 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 [[ "${FORTRANC}" == "ifc" ]] && use hardened; then
- /sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \
- die "paxctl failed on actvte.x"
- fi
-}
-
-src_install() {
- # the executables
- dobin ${PN}.00.x ddi/ddikick.x rungms \
- || die "Failed installing binaries"
-
- # the docs
- dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs"
-
- # install ericftm
- insinto /usr/share/${PN}/ericfmt
- doins ericfmt.dat || die "Failed installing ericfmt.dat"
-
- # install mcpdata
- insinto /usr/share/${PN}/mcpdata
- doins mcpdata/* || die "Failed installing mcpdata"
-
- # install the tests the user should run, and
- # fix up the runscript; also grab a copy of rungms
- # so the user is ready to run the tests
- insinto /usr/share/${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/${PN}/neotests
- insopts -m0644
- doins -r qmnuc/neotests/* || die "Failed to install NEO tests"
-}
-
-pkg_postinst() {
- echo
- einfo "Before you use GAMESS for any serious work you HAVE"
- einfo "to run the supplied test files located in"
- einfo "/usr/share/gamess/tests and check them thoroughly."
- einfo "Otherwise all scientific publications resulting from"
- einfo "your GAMESS runs should be immediately rejected :)"
- einfo "To do so copy the content of /usr/share/gamess/tests"
- einfo "to some temporary location and execute './runall'. "
- einfo "Then run the checktst script in the same directory to"
- einfo "validate the tests."
- einfo "Please consult TEST.DOC and the other docs!"
-
- if [[ "${FORTRANC}" == "ifc" ]]; 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-20070324.1.ebuild b/sci-chemistry/gamess/gamess-20080411.1.ebuild
index 30cff5655515..2f323e41cb10 100644
--- a/sci-chemistry/gamess/gamess-20070324.1.ebuild
+++ b/sci-chemistry/gamess/gamess-20080411.1.ebuild
@@ -1,6 +1,6 @@
# Copyright 1999-2008 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20070324.1.ebuild,v 1.6 2008/03/18 21:35:53 markusle Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20080411.1.ebuild,v 1.1 2008/05/08 17:42:47 markusle Exp $
inherit eutils toolchain-funcs fortran flag-o-matic
@@ -10,14 +10,14 @@ HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html"
SRC_URI="${P}.tar.gz"
SLOT="0"
-KEYWORDS="~ppc x86"
-IUSE="hardened blas"
+KEYWORDS="~ppc ~x86 ~amd64"
+IUSE="hardened"
RESTRICT="fetch"
DEPEND="app-shells/tcsh
hardened? ( sys-apps/paxctl )
- blas? ( virtual/blas )"
+ virtual/blas"
RDEPEND="${DEPEND}
net-misc/openssh"
@@ -25,7 +25,7 @@ RDEPEND="${DEPEND}
S="${WORKDIR}/${PN}"
GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
-GAMESS_VERSION="24 MAR 2007 (R1)"
+GAMESS_VERSION="11 APR 2008 (R1)"
FORTRAN="ifc g77 gfortran"
pkg_nofetch() {
@@ -41,12 +41,9 @@ pkg_nofetch() {
pkg_setup() {
fortran_pkg_setup
- # blas and ifc don't go together
- if use blas && [[ "${FORTRANC}" = "ifc" ]]; then
- echo
- ewarn "${PN} can not be compiled with USE=blas and ifc."
- ewarn "Linking against GAMESS' internal blas instead."
- echo
+ # currently amd64 is only supported with gfortran
+ if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]];
+ then die "You will need gfortran to compile gamess on amd64"
fi
}
@@ -56,9 +53,21 @@ src_unpack() {
# apply LINUX-arch patches to gamess makesfiles
epatch "${FILESDIR}"/${P}.gentoo.patch
+ # select arch
+ # NOTE: please leave lked alone; it should be good as is!!
+ cd "${S}"
+ local active_arch;
+ if [[ "${ARCH}" == "amd64" ]]; then
+ active_arch="linux64";
+ else
+ active_arch="linux32";
+ fi
+ sed -e "s:gentoo-target:${active_arch}:" \
+ -i comp compall ddi/compddi \
+ || die "Failed to select proper architecure"
+
# for hardened-gcc let't turn off ssp, since it breakes
# a few routines
- cd "${S}"
if use hardened && [[ "${FORTRANC}" = "g77" ]]; then
FFLAGS="${FFLAGS} -fno-stack-protector-all"
fi
@@ -95,12 +104,6 @@ src_unpack() {
-i comp || die "Failed setting up comp script"
fi
- # use proper blas
- if ! use blas || [[ "${FORTRANC}" = "ifc" ]]; then
- sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \
- -i lked || die "Failed to adjust blas in lked"
- fi
-
# fix up GAMESS' linker script;
sed -e "s/gentoo-g77/${FORTRANC}/" \
-e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \