# ChangeLog for sci-chemistry/gamess
# Copyright 1999-2007 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.19 2007/01/07 02:18:48 kugelfang Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.20 2007/04/17 21:14:36 markusle Exp $
+
+*gamess-20070324.1 (17 Apr 2007)
+
+ 17 Apr 2007; Markus Dittrich <markusle@gentoo.org>
+ -files/gamess-glibc-2.4-gentoo.patch, -files/comp-lked-20060222.2.patch,
+ -files/rungms-runall-20060222.2.patch,
+ -files/gamess-20060222.5.gentoo.patch,
+ +files/gamess-20070324.1.gentoo.patch, -files/ddi-use-ssh-gentoo.patch,
+ +gamess-20070324.1.ebuild:
+ Version bump and cleaned up unused patches.
07 Jan 2007; Danny van Dyk <kugelfang@gentoo.org>
-gamess-20060222.2.ebuild, -gamess-20060222.5.ebuild:
------BEGIN PGP SIGNED MESSAGE-----
-Hash: SHA1
-
-AUX comp-lked-20060222.2.patch 3547 RMD160 a8b1a0a2e671ded8ea6dc72880c6858822cb88f2 SHA1 27f5451cde2f332bc29b669afbc084de0402b748 SHA256 1cca96ac59a1756f25c90efae67bfa00606dbfb97722054ba322b0e66d0c0206
-MD5 f35051be79ba967ce07ad02fcbcbccb1 files/comp-lked-20060222.2.patch 3547
-RMD160 a8b1a0a2e671ded8ea6dc72880c6858822cb88f2 files/comp-lked-20060222.2.patch 3547
-SHA256 1cca96ac59a1756f25c90efae67bfa00606dbfb97722054ba322b0e66d0c0206 files/comp-lked-20060222.2.patch 3547
-AUX ddi-use-ssh-gentoo.patch 518 RMD160 af1da3efe8341e437e4c98cd0aff7a892dce7241 SHA1 37a48286750c35775d940e461e1f9f86b6f59898 SHA256 e283de0eab10c2e3aecc10f6b6a760b4b7c9aec71c07c728929ca82a83459ccd
-MD5 7635651c5b13ead41c16d56094238fcb files/ddi-use-ssh-gentoo.patch 518
-RMD160 af1da3efe8341e437e4c98cd0aff7a892dce7241 files/ddi-use-ssh-gentoo.patch 518
-SHA256 e283de0eab10c2e3aecc10f6b6a760b4b7c9aec71c07c728929ca82a83459ccd files/ddi-use-ssh-gentoo.patch 518
-AUX gamess-20060222.5.gentoo.patch 7001 RMD160 628c66b898cc77c6c1d3764736be5e9db39b3d28 SHA1 9a9701ee59af5513fd0ae4576afbdd2f30173265 SHA256 70c44a573aee55e9d1519fcf2def4ada721cddc11fdae09d6d1c155121efc450
-MD5 2fa728a1477318be87970c3b66306e02 files/gamess-20060222.5.gentoo.patch 7001
-RMD160 628c66b898cc77c6c1d3764736be5e9db39b3d28 files/gamess-20060222.5.gentoo.patch 7001
-SHA256 70c44a573aee55e9d1519fcf2def4ada721cddc11fdae09d6d1c155121efc450 files/gamess-20060222.5.gentoo.patch 7001
AUX gamess-20060907.4.gentoo.patch 7562 RMD160 8ac95f4971990986b0106fa6fb1dc4013c415fa4 SHA1 09190eed9886b2f827e3d29a600f8eb34b9912df SHA256 575acc81876552816f9f4c848553ad45361ad19defde7a90a7e15b7709d231ae
MD5 e1835b33c11adda432a1e4925b9622fc files/gamess-20060907.4.gentoo.patch 7562
RMD160 8ac95f4971990986b0106fa6fb1dc4013c415fa4 files/gamess-20060907.4.gentoo.patch 7562
SHA256 575acc81876552816f9f4c848553ad45361ad19defde7a90a7e15b7709d231ae files/gamess-20060907.4.gentoo.patch 7562
-AUX gamess-glibc-2.4-gentoo.patch 1670 RMD160 d358496e8ef31fd18019253e4dda358f0e101b87 SHA1 62ce37da3eba58b1bfb7b93f5bfe2cee299492db SHA256 c8b3fda9a3916897e6d006ceb1545e8b56920566cf25942df61a14f8d85b99ad
-MD5 a62216bb611be7630594636f2b170b39 files/gamess-glibc-2.4-gentoo.patch 1670
-RMD160 d358496e8ef31fd18019253e4dda358f0e101b87 files/gamess-glibc-2.4-gentoo.patch 1670
-SHA256 c8b3fda9a3916897e6d006ceb1545e8b56920566cf25942df61a14f8d85b99ad files/gamess-glibc-2.4-gentoo.patch 1670
-AUX rungms-runall-20060222.2.patch 2293 RMD160 22b884e347d08a2041006a7789a7e9daf3d83483 SHA1 765a47c862ce228400f1eb490dafa5984f8ba47a SHA256 6b995a78ca1b74e2936f553e8cc286303211d040c9f35a8c540f4b8ce88ae331
-MD5 8088ad360fe8b034b5b36deeac7a9a3b files/rungms-runall-20060222.2.patch 2293
-RMD160 22b884e347d08a2041006a7789a7e9daf3d83483 files/rungms-runall-20060222.2.patch 2293
-SHA256 6b995a78ca1b74e2936f553e8cc286303211d040c9f35a8c540f4b8ce88ae331 files/rungms-runall-20060222.2.patch 2293
+AUX gamess-20070324.1.gentoo.patch 7282 RMD160 943f3e0999c871445cc8715c6a729cecd0104e71 SHA1 81457f6633d8c39ad5b59c3d53f1597a3b9b5125 SHA256 e031d391017b9cb85f82ea156da678c403f176fdae9370b82d505f4b981c3b43
+MD5 0b684203258b3095d56dbe33f6d794ec files/gamess-20070324.1.gentoo.patch 7282
+RMD160 943f3e0999c871445cc8715c6a729cecd0104e71 files/gamess-20070324.1.gentoo.patch 7282
+SHA256 e031d391017b9cb85f82ea156da678c403f176fdae9370b82d505f4b981c3b43 files/gamess-20070324.1.gentoo.patch 7282
DIST gamess-20060907.4.tar.gz 7864905 RMD160 6e01ab4aabc41980fff74b512ef3b952a5e3f0c8 SHA1 f48ad18115b24861fffdc16cebe97e6b1ed80091 SHA256 8361f50e18ce5301e42375f820d8c41297ca1639fe02441c0a376b19d5e61ea9
+DIST gamess-20070324.1.tar.gz 8095867 RMD160 9634a996ee026197658103fd650d453d796708db SHA1 7a6fc6ced7565337a1b77189df7446d1c84b61dd SHA256 b8e3a5d82d19a8adf1508c8fbea01a125ab4f01471f321f66b9d3c53511c9412
EBUILD gamess-20060907.4.ebuild 6389 RMD160 4a54c20a380ed94502bd6e2d43f1169139db81db SHA1 21bfaa151b199fc0d2e1aad31072338f6f372182 SHA256 e9464dd66c6e2ef6c04c89eb5b7efe82cc53055c7df848b60c47b106401c747c
MD5 735849b937e40986b685994c6968064c gamess-20060907.4.ebuild 6389
RMD160 4a54c20a380ed94502bd6e2d43f1169139db81db gamess-20060907.4.ebuild 6389
SHA256 e9464dd66c6e2ef6c04c89eb5b7efe82cc53055c7df848b60c47b106401c747c gamess-20060907.4.ebuild 6389
-MISC ChangeLog 4845 RMD160 86098f8474ec0c04b2177da1c5448afe0eb4e9af SHA1 5634ed67ed4892d5fd8c6566418f6eee956f69fb SHA256 b08ce552954af0d7481c9d5c04b3c43e3b0cf4eea12dd4cd97e08557817736cc
-MD5 78c0378f3625270cb95e841257317b8c ChangeLog 4845
-RMD160 86098f8474ec0c04b2177da1c5448afe0eb4e9af ChangeLog 4845
-SHA256 b08ce552954af0d7481c9d5c04b3c43e3b0cf4eea12dd4cd97e08557817736cc ChangeLog 4845
+EBUILD gamess-20070324.1.ebuild 6390 RMD160 db45e24aeab9d71cf53ae0bd55a20fdc8763dd0f SHA1 8ad8a8de0c20acaa9229d079e10ae27ef8dc95e2 SHA256 7183543a70461c60c8027b8cf748464f3d8cc1142ab4ed3f964db125b9fa1246
+MD5 fb06ef243f8c06a6f08b0feb9cfcabfe gamess-20070324.1.ebuild 6390
+RMD160 db45e24aeab9d71cf53ae0bd55a20fdc8763dd0f gamess-20070324.1.ebuild 6390
+SHA256 7183543a70461c60c8027b8cf748464f3d8cc1142ab4ed3f964db125b9fa1246 gamess-20070324.1.ebuild 6390
+MISC ChangeLog 5238 RMD160 9257192164c363b80822a754028a5e6d6b15174e SHA1 a1990b2904084f8653a428048417e78ba0a8ad0e SHA256 a471289c346c664e2047eef433ab1c26c9d05da83e8772d014f604d49ad4a31f
+MD5 0e902def851ef9b812dedf7d86898b27 ChangeLog 5238
+RMD160 9257192164c363b80822a754028a5e6d6b15174e ChangeLog 5238
+SHA256 a471289c346c664e2047eef433ab1c26c9d05da83e8772d014f604d49ad4a31f ChangeLog 5238
MISC metadata.xml 264 RMD160 f2d7d7c401f209aec88c85770c5d1fc73ee66c89 SHA1 90b72142265c0cf5b2e2c37f6d14209fc12de279 SHA256 a6dba0fee2e8489ae831c04e7240ee646ac65c2333485a3ae46da9ed000c4d9f
MD5 77147e914a4b31a9394148a47cccbf2d metadata.xml 264
RMD160 f2d7d7c401f209aec88c85770c5d1fc73ee66c89 metadata.xml 264
MD5 b68f0d67985e27d9dd87e253b24562b0 files/digest-gamess-20060907.4 256
RMD160 dee7f73ba970a9f2752d051bfe5b9fb63a64ccf2 files/digest-gamess-20060907.4 256
SHA256 9d599766437686873907e88b32e456763da018fb1c3a10291e5c34a8802dac9e files/digest-gamess-20060907.4 256
------BEGIN PGP SIGNATURE-----
-Version: GnuPG v1.4.4 (GNU/Linux)
-
-iD8DBQFFoFiU5mJXAu5GbtIRAqPQAJ9OJnsWBe2TpFIBdKvNVPVYrwiCFQCfUmkI
-ruFpkBmBBeVTCSTEI2Z1IBI=
-=Taax
------END PGP SIGNATURE-----
+MD5 e3ca43b5c1657dc9441678114ffa22b5 files/digest-gamess-20070324.1 256
+RMD160 9d294d11887880d3b395a0e38ca0c2bf543a87b3 files/digest-gamess-20070324.1 256
+SHA256 52cec94ed5f16fe7fa4ac6366e7034efcdc635085a64b8b476ef37bcda3fd24c files/digest-gamess-20070324.1 256
+++ /dev/null
-diff -Naur gamess-old/comp gamess/comp
---- gamess-old/comp 2006-03-13 16:09:11.000000000 -0600
-+++ gamess/comp 2006-03-21 22:26:13.000000000 -0600
-@@ -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...
- #
-@@ -1056,9 +1056,9 @@
- # Pentium II fractionally). None of these optimizations are used below.
- #
- if ($TARGET == linux-pc) then
-- set OPT = '-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
-- if ($MODULE == zheev) set OPT='-O0' # defensive compiling, for exam19
-+ if ($MODULE == zheev) set OPT='-O0 -w' # defensive compiling, for exam19
- #
- # g77 does not support FORTRAN logical units above 99, or 128 bit math.
- #
-@@ -1069,13 +1069,8 @@
- -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
- rm -f $MODULE.junk
- endif
-- if (($MODULE == iolib) || ($MODULE == inputa)) then
-- mv $MODULE.f $MODULE.junk
-- sed -e "s/MXUNIT=299/MXUNIT=99/g" $MODULE.junk > $MODULE.f
-- rm -f $MODULE.junk
-- endif
- set echo
-- g77 -c $OPT -malign-double -fautomatic \
-+ gentoo-g77 -c $OPT -malign-double -fautomatic \
- -Wno-globals -fno-globals $MODULE.f
- unset echo
- endif
-diff -Naur gamess-old/compall gamess/compall
---- gamess-old/compall 2006-03-14 12:16:22.000000000 -0600
-+++ gamess/compall 2006-03-21 22:28:04.000000000 -0600
-@@ -12,8 +12,8 @@
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
- # 2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux-pc
-+#chdir /u1/mike/gamess
- #
- # ----- and now the script begins...
- #
-diff -Naur gamess-old/ddi/compddi gamess/ddi/compddi
---- gamess-old/ddi/compddi 2006-03-14 12:05:11.000000000 -0600
-+++ gamess/ddi/compddi 2006-03-21 22:29:02.000000000 -0600
-@@ -14,7 +14,7 @@
- # fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
- #
-- set TARGET = ibm64
-+ set TARGET = linux-pc
-
- # 2. Choose DDI communication layer, the only legal values are
- # sockets,mpi,shmem,lapi
-@@ -500,11 +500,11 @@
- # select only one rather than two trailing underscores below.
- if($TARGET == linux-pc) then
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
- set CFLAGS = "-DLINUX -O3 -m32 -fstrict-aliasing -I./include"
- set CLIBS = "-lpthread"
-
-- set F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2'
-+ set gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2'
-
- set AR_FLAGS = 'cr'
- set RANLIB_FLAGS = ' '
-diff -Naur gamess-old/lked gamess/lked
---- gamess-old/lked 2006-03-13 16:07:51.000000000 -0600
-+++ gamess/lked 2006-03-21 22:29:57.000000000 -0600
-@@ -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...
- #
-@@ -364,8 +364,8 @@
- # about matching the number of trailing underscores.
- #
- if ($TARGET == linux-pc) then
-- set LDR='g77'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDR='g77'
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- if (-e /usr/lib/libblas.a) then
- set LIBRARIES='-lblas'
- set BLAS=' '
+++ /dev/null
-# patch to use ssh rather than rsh for TCP/IP socket communication
-# in GAMESS' DDI_SOC interface
---- gamess/ddi/tools/ddikick/ddikick.c 2004-05-03 16:23:13.000000000 +0000
-+++ gamess-gentoo/ddi/tools/ddikick/ddikick.c 2005-09-04 15:56:50.000000000 +0000
-@@ -102,7 +102,7 @@
- remoteshell = argv[++i];
- } else {
- if((remoteshell = getenv("DDI_RSH")) == NULL) {
-- remoteshell = (char *) strdup("rsh");
-+ remoteshell = (char *) strdup("ssh");
- }
- }
-
--- /dev/null
+MD5 5bc48c1af9213ce69f4752dbe95cb78b gamess-20070324.1.tar.gz 8095867
+RMD160 9634a996ee026197658103fd650d453d796708db gamess-20070324.1.tar.gz 8095867
+SHA256 b8e3a5d82d19a8adf1508c8fbea01a125ab4f01471f321f66b9d3c53511c9412 gamess-20070324.1.tar.gz 8095867
diff -Naur gamess/comp gamess-new/comp
---- gamess/comp 2006-07-10 15:26:04.000000000 -0400
-+++ gamess-new/comp 2006-09-25 23:11:49.000000000 -0400
-@@ -11,8 +11,8 @@
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
+--- gamess/comp 2007-03-24 18:21:35.000000000 -0400
++++ gamess-new/comp 2007-04-17 15:02:02.000000000 -0400
+@@ -12,8 +12,8 @@
+ # sgi32,sgi64,sun32,sun64
# 2. Choose your GAMESS directory tree.
#
-set TARGET=ibm64
-chdir /u1/mike/gamess
-+set TARGET=linux-pc
++set TARGET=linux32
+#chdir /u1/mike/gamess
#
# ---- and now the script begins...
#
-@@ -1128,7 +1128,7 @@
+@@ -1112,7 +1112,7 @@
# The only thing you need to change is the next line.
# Note: you must make the analogous choice in compddi and lked, as well.
#
#
switch ($FORTRAN)
#
-@@ -1147,7 +1147,7 @@
+@@ -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, for exam19
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
#
-@@ -1183,7 +1183,7 @@
+@@ -1167,7 +1167,7 @@
# -std=legacy suppresses warnings about use of f77 constructs.
#
case gfortran:
- set OPT='-O2'
+ set gentoo-OPT = '-O2'
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling, for exam19
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
if (($MODULE == qeigen) || ($MODULE == int2c)) then
mv $MODULE.f $MODULE.junk
-@@ -1221,7 +1221,7 @@
+@@ -1194,7 +1194,7 @@
# but that may cause certain ifort versions to fail on some files.
#
case ifort:
if ($MODULE == zheev) set OPT='-O0'
set echo
diff -Naur gamess/compall gamess-new/compall
---- gamess/compall 2006-07-10 10:06:09.000000000 -0400
-+++ gamess-new/compall 2006-09-25 23:06:14.000000000 -0400
-@@ -12,8 +12,8 @@
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
+--- 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=linux-pc
++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 ($NEO == true) then
+ ./comp neo
+ ./comp neobas
diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi
---- gamess/ddi/compddi 2006-07-10 10:06:21.000000000 -0400
-+++ gamess-new/ddi/compddi 2006-09-25 22:22:55.000000000 -0400
-@@ -14,7 +14,7 @@
- # fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
- #
-- set TARGET = ibm64
-+ set TARGET = linux-pc
+--- gamess/ddi/compddi 2007-03-19 13:51:55.000000000 -0400
++++ gamess-new/ddi/compddi 2007-04-17 15:02:48.000000000 -0400
+@@ -15,7 +15,7 @@
+ # linux32,linux64,linux-ia64,mac32,macG5,necsx,
+ # sgi32,sgi64,sun32,sun64
+ #
+- set TARGET = ibm64
++ set TARGET = linux32
# 2. Choose DDI communication layer, the only legal values are
- # sockets,mpi,pure-mpi,shmem,lapi
-@@ -470,9 +470,9 @@
+ # sockets,mixed,mpi,shmem,lapi,armci
+@@ -535,9 +535,9 @@
#
- if($TARGET == linux-pc) then
+ 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)
diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess-new/ddi/tools/ddikick/ddikick.c
---- gamess/ddi/tools/ddikick/ddikick.c 2004-05-03 12:23:13.000000000 -0400
-+++ gamess-new/ddi/tools/ddikick/ddikick.c 2006-09-25 22:24:23.000000000 -0400
-@@ -102,7 +102,7 @@
+--- 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) {
}
diff -Naur gamess/lked gamess-new/lked
---- gamess/lked 2006-07-10 10:06:14.000000000 -0400
-+++ gamess-new/lked 2006-09-25 22:23:55.000000000 -0400
-@@ -14,8 +14,8 @@
- # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64
+--- 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=linux-pc
++set TARGET=linux32
+#chdir /u1/mike/gamess
#
# ---- and now the script begins...
#
-@@ -329,22 +329,22 @@
+@@ -285,22 +285,22 @@
#
- if ($TARGET == linux-pc) then
+ if ($TARGET == linux32) then
#
- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
breaksw
case pgf77:
diff -Naur gamess/runall gamess-new/runall
---- gamess/runall 2006-03-09 17:36:21.000000000 -0500
-+++ gamess-new/runall 2006-09-25 22:25:11.000000000 -0400
+--- 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.
#
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 2006-07-10 15:20:56.000000000 -0400
-+++ gamess-new/rungms 2006-09-25 22:27:00.000000000 -0400
+--- 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 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 @@
+@@ -119,14 +119,14 @@
#
set echo
# ASCII input files (see explanation above)
setenv AOINTS $SCR/$JOB.F08
setenv MOINTS $SCR/$JOB.F09
setenv DICTNRY $SCR/$JOB.F10
-@@ -151,8 +151,8 @@
+@@ -156,8 +156,8 @@
setenv SOINTY $SCR/$JOB.F32
setenv SOINTZ $SCR/$JOB.F33
setenv SORESC $SCR/$JOB.F34
setenv GCILIST $SCR/$JOB.F37
setenv HESSIAN $SCR/$JOB.F38
setenv SOCCDAT $SCR/$JOB.F40
-@@ -326,7 +326,7 @@
+@@ -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 == 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 ($os == OSF1) set GMSPATH=/in/mike/gamess
if ($os == SunOS) set GMSPATH=/hf/mike/gamess
- # special compilation for my old Sun (uname also replies SunOS)
+ # special compilation for Sun E450 uSPARC (uname also= SunOS)
+++ /dev/null
-diff -Naur gamess/source/zunix.c gamess-new/source/zunix.c
---- gamess/source/zunix.c 2005-12-20 22:35:35.000000000 -0600
-+++ gamess-new/source/zunix.c 2006-03-27 15:55:13.000000000 -0600
-@@ -244,9 +244,9 @@
- double etime(float *a)
- { double elapsed;
- struct tms buf;
-- elapsed= (float) times(&buf)/ (float) CLK_TCK;
-- a[0]=(float)(buf.tms_utime + buf.tms_cutime)/CLK_TCK;
-- a[1]=(float)(buf.tms_stime + buf.tms_cstime)/CLK_TCK;
-+ elapsed= (float) times(&buf)/ (float) CLOCKS_PER_SEC;
-+ a[0]=(float)(buf.tms_utime + buf.tms_cutime)/CLOCKS_PER_SEC;
-+ a[1]=(float)(buf.tms_stime + buf.tms_cstime)/CLOCKS_PER_SEC;
- return(elapsed); }
-
- /*
-@@ -301,9 +301,9 @@
- double etime(float *a)
- { double elapsed;
- struct tms buf;
-- elapsed= (float) times(&buf)/ (float) CLK_TCK;
-- a[0]=(float)(buf.tms_utime + buf.tms_cutime)/CLK_TCK;
-- a[1]=(float)(buf.tms_stime + buf.tms_cstime)/CLK_TCK;
-+ elapsed= (float) times(&buf)/ (float) CLOCKS_PER_SEC;
-+ a[0]=(float)(buf.tms_utime + buf.tms_cutime)/CLOCKS_PER_SEC;
-+ a[1]=(float)(buf.tms_stime + buf.tms_cstime)/CLOCKS_PER_SEC;
- return(elapsed); }
-
- #endif
-@@ -343,9 +343,9 @@
- double etime_(float *a)
- { double elapsed;
- struct tms buf;
-- elapsed= (float) times(&buf)/CLK_TCK;
-- a[0]= (float) (buf.tms_utime + buf.tms_cutime)/CLK_TCK;
-- a[1]= (float) (buf.tms_stime + buf.tms_cstime)/CLK_TCK;
-+ elapsed= (float) times(&buf)/CLOCKS_PER_SEC;
-+ a[0]= (float) (buf.tms_utime + buf.tms_cutime)/CLOCKS_PER_SEC;
-+ a[1]= (float) (buf.tms_stime + buf.tms_cstime)/CLOCKS_PER_SEC;
- return(elapsed); }
-
- /*
+++ /dev/null
-diff -Naur gamess-old/runall gamess/runall
---- gamess-old/runall 2006-03-09 16:36:21.000000000 -0600
-+++ gamess/runall 2006-03-21 22:32:27.000000000 -0600
-@@ -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-old/rungms gamess/rungms
---- gamess-old/rungms 2005-12-28 15:31:05.000000000 -0600
-+++ gamess/rungms 2006-03-21 22:33:07.000000000 -0600
-@@ -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=$2 # revision number of the executable created by 'lked' step
-@@ -113,13 +113,13 @@
- #
- set echo
- # three ASCII input files (see explanation above)
--setenv ERICFMT ~mike/gamess/ericfmt.dat
--setenv MCPPATH ~mike/gamess/mcpdata
-+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
-+setenv MCPPATH /usr/share/gamess/mcpdata
- setenv EXTBAS /dev/null
- #
--setenv IRCDATA ~$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
-@@ -149,8 +149,8 @@
- 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
-@@ -291,7 +291,7 @@
- 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)
--- /dev/null
+# Copyright 1999-2007 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 1.1 2007/04/17 21:14:36 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="24 MAR 2007 (R1)"
+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 ${PN}.00.x 2> /dev/null || \
+ die "paxctl failed on actvte.x"
+ fi
+}
+
+src_install() {
+ cd "${S}"
+
+ # 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
+}
projects / gentoo.git / commitdiff