diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/gamess/ChangeLog | 12 | ||||
| -rw-r--r-- | sci-chemistry/gamess/Manifest | 50 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/comp-lked-20060222.2.patch | 106 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/ddi-use-ssh-gentoo.patch | 13 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/digest-gamess-20070324.1 | 3 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch (renamed from sci-chemistry/gamess/files/gamess-20060222.5.gentoo.patch) | 114 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-glibc-2.4-gentoo.patch | 42 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/rungms-runall-20060222.2.patch | 62 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-20070324.1.ebuild | 217 |
9 files changed, 313 insertions, 306 deletions
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog index 508ecac34026..722510676abc 100644 --- a/sci-chemistry/gamess/ChangeLog +++ b/sci-chemistry/gamess/ChangeLog @@ -1,6 +1,16 @@ # 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: diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest index 5ca591fd97c8..979cc0676fe9 100644 --- a/sci-chemistry/gamess/Manifest +++ b/sci-chemistry/gamess/Manifest @@ -1,39 +1,25 @@ ------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 @@ -41,10 +27,6 @@ SHA256 a6dba0fee2e8489ae831c04e7240ee646ac65c2333485a3ae46da9ed000c4d9f metadata 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 diff --git a/sci-chemistry/gamess/files/comp-lked-20060222.2.patch b/sci-chemistry/gamess/files/comp-lked-20060222.2.patch deleted file mode 100644 index 47e2bb016e4d..000000000000 --- a/sci-chemistry/gamess/files/comp-lked-20060222.2.patch +++ /dev/null @@ -1,106 +0,0 @@ -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=' ' diff --git a/sci-chemistry/gamess/files/ddi-use-ssh-gentoo.patch b/sci-chemistry/gamess/files/ddi-use-ssh-gentoo.patch deleted file mode 100644 index 61c7090886a0..000000000000 --- a/sci-chemistry/gamess/files/ddi-use-ssh-gentoo.patch +++ /dev/null @@ -1,13 +0,0 @@ -# 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"); - } - } - diff --git a/sci-chemistry/gamess/files/digest-gamess-20070324.1 b/sci-chemistry/gamess/files/digest-gamess-20070324.1 new file mode 100644 index 000000000000..aa4b60d8f626 --- /dev/null +++ b/sci-chemistry/gamess/files/digest-gamess-20070324.1 @@ -0,0 +1,3 @@ +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 --git a/sci-chemistry/gamess/files/gamess-20060222.5.gentoo.patch b/sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch index 0e7e75b65da6..4d552d153f7f 100644 --- a/sci-chemistry/gamess/files/gamess-20060222.5.gentoo.patch +++ b/sci-chemistry/gamess/files/gamess-20070324.1.gentoo.patch @@ -1,18 +1,18 @@ 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. # @@ -21,25 +21,25 @@ diff -Naur gamess/comp gamess-new/comp # 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 $MODULE.junk -@@ -1221,7 +1221,7 @@ +@@ -1194,7 +1194,7 @@ # but that may cause certain ifort versions to fail on some files. # case ifort: @@ -49,34 +49,43 @@ diff -Naur gamess/comp gamess-new/comp if ($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($TARGET == linux32) then - set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c + set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c @@ -87,9 +96,9 @@ diff -Naur gamess/ddi/compddi gamess-new/ddi/compddi switch ($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) { @@ -99,22 +108,22 @@ diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess-new/ddi/tools/ddikick/ddiki } 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 @@ -140,8 +149,8 @@ diff -Naur gamess/lked gamess-new/lked 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. @@ -152,8 +161,8 @@ diff -Naur gamess/runall gamess-new/runall # 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. # @@ -163,7 +172,7 @@ diff -Naur gamess/rungms gamess-new/rungms # 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) @@ -182,7 +191,7 @@ diff -Naur gamess/rungms gamess-new/rungms 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 @@ -193,12 +202,21 @@ diff -Naur gamess/rungms gamess-new/rungms 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) diff --git a/sci-chemistry/gamess/files/gamess-glibc-2.4-gentoo.patch b/sci-chemistry/gamess/files/gamess-glibc-2.4-gentoo.patch deleted file mode 100644 index 5673eeaae729..000000000000 --- a/sci-chemistry/gamess/files/gamess-glibc-2.4-gentoo.patch +++ /dev/null @@ -1,42 +0,0 @@ -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); } - - /* diff --git a/sci-chemistry/gamess/files/rungms-runall-20060222.2.patch b/sci-chemistry/gamess/files/rungms-runall-20060222.2.patch deleted file mode 100644 index 29b0739c7b1d..000000000000 --- a/sci-chemistry/gamess/files/rungms-runall-20060222.2.patch +++ /dev/null @@ -1,62 +0,0 @@ -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) diff --git a/sci-chemistry/gamess/gamess-20070324.1.ebuild b/sci-chemistry/gamess/gamess-20070324.1.ebuild new file mode 100644 index 000000000000..67130f147fbb --- /dev/null +++ b/sci-chemistry/gamess/gamess-20070324.1.ebuild @@ -0,0 +1,217 @@ +# 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 +} |