From 7af9ca27e135e11450be58429659c964e7763ee5 Mon Sep 17 00:00:00 2001 From: Markus Dittrich Date: Thu, 23 Mar 2006 15:02:36 +0000 Subject: Version bump and changed the ebuild naming convention to start with the year since otherwise portage can't properly keep track of updates. Also removed obsolete ebuilds/patches. (Portage version: 2.1_pre6-r5) --- sci-chemistry/gamess/ChangeLog | 15 +- sci-chemistry/gamess/Manifest | 45 ++-- sci-chemistry/gamess/files/comp-gentoo.1.patch | 42 ---- .../gamess/files/comp-lked-20060222.2.patch | 106 +++++++++ .../gamess/files/digest-gamess-05272005.3 | 1 - .../gamess/files/digest-gamess-05272005.3-r1 | 1 - .../gamess/files/digest-gamess-05272005.3-r2 | 1 - .../gamess/files/digest-gamess-20060222.2 | 3 + sci-chemistry/gamess/files/runall-gentoo.patch | 22 -- sci-chemistry/gamess/files/rungms-gentoo.patch | 49 ----- .../gamess/files/rungms-runall-20060222.2.patch | 62 ++++++ sci-chemistry/gamess/gamess-05272005.3-r1.ebuild | 223 ------------------- sci-chemistry/gamess/gamess-05272005.3-r2.ebuild | 223 ------------------- sci-chemistry/gamess/gamess-05272005.3.ebuild | 233 -------------------- sci-chemistry/gamess/gamess-20060222.2.ebuild | 245 +++++++++++++++++++++ 15 files changed, 445 insertions(+), 826 deletions(-) delete mode 100644 sci-chemistry/gamess/files/comp-gentoo.1.patch create mode 100644 sci-chemistry/gamess/files/comp-lked-20060222.2.patch delete mode 100644 sci-chemistry/gamess/files/digest-gamess-05272005.3 delete mode 100644 sci-chemistry/gamess/files/digest-gamess-05272005.3-r1 delete mode 100644 sci-chemistry/gamess/files/digest-gamess-05272005.3-r2 create mode 100644 sci-chemistry/gamess/files/digest-gamess-20060222.2 delete mode 100644 sci-chemistry/gamess/files/runall-gentoo.patch delete mode 100644 sci-chemistry/gamess/files/rungms-gentoo.patch create mode 100644 sci-chemistry/gamess/files/rungms-runall-20060222.2.patch delete mode 100644 sci-chemistry/gamess/gamess-05272005.3-r1.ebuild delete mode 100644 sci-chemistry/gamess/gamess-05272005.3-r2.ebuild delete mode 100644 sci-chemistry/gamess/gamess-05272005.3.ebuild create mode 100644 sci-chemistry/gamess/gamess-20060222.2.ebuild (limited to 'sci-chemistry/gamess') diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog index c182a202bc9d..1e6c1467009f 100644 --- a/sci-chemistry/gamess/ChangeLog +++ b/sci-chemistry/gamess/ChangeLog @@ -1,6 +1,19 @@ # ChangeLog for sci-chemistry/gamess # Copyright 1999-2006 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.8 2006/02/08 21:54:55 markusle Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.9 2006/03/23 15:02:36 markusle Exp $ + +*gamess-20060222.2 (22 Mar 2006) + + 22 Mar 2006; Markus Dittrich + +files/comp-lked-20060222.2.patch, +files/rungms-runall-20060222.2.patch, + -files/comp-gentoo.1.patch, -files/runall-gentoo.patch, + -files/rungms-gentoo.patch, -gamess-05272005.3.ebuild, + -gamess-05272005.3-r1.ebuild, -gamess-05272005.3-r2.ebuild, + +gamess-20060222.2.ebuild: + Version bump and changed the ebuild naming convention to start with + the year since otherwise portage can't properly keep track of + updates. Also removed obsolete ebuilds/patches. gcc-4.1 currently + generates bad binaries even with very conservative compile flags. 08 Feb 2006; Markus Dittrich gamess-05272005.5.ebuild: diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest index 042f8f11144b..ec8bd43d53b4 100644 --- a/sci-chemistry/gamess/Manifest +++ b/sci-chemistry/gamess/Manifest @@ -1,12 +1,12 @@ -MD5 60955244168b45fa59826f8aa85b6aec ChangeLog 2187 -RMD160 e391e1d19a8eb3e3df6dffecc9a919d2460ae638 ChangeLog 2187 -SHA256 65eed1754f87721885ec105f1bc8ac8c35227576f8ec5a684722c6cbf7a4f352 ChangeLog 2187 -MD5 5b5d5d5d530d675c1f8fea3e2bda27c6 files/comp-gentoo.1.patch 1376 -RMD160 6f78c033069b1d848d3ee501b9282fb5f8610d2b files/comp-gentoo.1.patch 1376 -SHA256 0b067b1ab0a82df79576630b0cf0f418b78e06040004a095dc11a282941a5fd9 files/comp-gentoo.1.patch 1376 +MD5 1be8f4642944290bdd165a0db6ebf3ef ChangeLog 2829 +RMD160 b11c994940c3eb0db6cdba1c2b479cd89f41b95d ChangeLog 2829 +SHA256 db41e1768bb80416f557c36421d2aef5205197352336acbf1721591bd7ece282 ChangeLog 2829 MD5 cc629344d268783ea8be555bd06249af files/comp-gentoo.patch 1276 RMD160 2c7017ceb0138dd192a1a72cf90dcff68f9a69b8 files/comp-gentoo.patch 1276 SHA256 eb2cb647d2e48ed173cbebc24582d33743833a9345b1472ec2f6b6d28b592a0f files/comp-gentoo.patch 1276 +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 MD5 88aa0ef3a19289c609a5167e2176bbf6 files/compall-gentoo.patch 445 RMD160 0a50c20d0aade7a0bb39f973dd76792a6a01caa2 files/compall-gentoo.patch 445 SHA256 793e9b7047d1dfd5839a1d6b980c5bcc79477dd52bd1ca1034d1ef2949428beb files/compall-gentoo.patch 445 @@ -16,45 +16,30 @@ SHA256 03afb475f2b6a164e4b6bac1192d5a71eef1586435a1e684e5c19ada81354e54 files/co 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 -MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3 70 -RMD160 c60b8ba044942f3d67ae9bdbad2258945bb080b5 files/digest-gamess-05272005.3 70 -SHA256 c0bae935e385dda2ba3eced5dba876825f1e0fba411800ea25880b4358d78e73 files/digest-gamess-05272005.3 70 -MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r1 70 -RMD160 c60b8ba044942f3d67ae9bdbad2258945bb080b5 files/digest-gamess-05272005.3-r1 70 -SHA256 c0bae935e385dda2ba3eced5dba876825f1e0fba411800ea25880b4358d78e73 files/digest-gamess-05272005.3-r1 70 -MD5 51d32e48137f8f59ff14cd870cbc70b2 files/digest-gamess-05272005.3-r2 70 -RMD160 c60b8ba044942f3d67ae9bdbad2258945bb080b5 files/digest-gamess-05272005.3-r2 70 -SHA256 c0bae935e385dda2ba3eced5dba876825f1e0fba411800ea25880b4358d78e73 files/digest-gamess-05272005.3-r2 70 MD5 051b8ba59df924443b9fc3199a5f3c31 files/digest-gamess-05272005.5 256 RMD160 eeeb8614a13db1b299771e76e0a523fa814ae513 files/digest-gamess-05272005.5 256 SHA256 693e3546980d917b1fb02c9c17519d176c1df8ede1381e475272574b8b2835b1 files/digest-gamess-05272005.5 256 +MD5 48cee4f6d91822b3ecd488c91faa8edc files/digest-gamess-20060222.2 256 +RMD160 fe5736ffd391b5bbb8c2b0fd0ca1cc8f16d6289f files/digest-gamess-20060222.2 256 +SHA256 d4dfab6eb88cc38fcf5528e937579905ab4d21ed7d8e6947871d53a12e0c8b21 files/digest-gamess-20060222.2 256 MD5 d2f6837d02ac960e7bed4addf9632eec files/lked-gentoo.patch 783 RMD160 0dbf965aabc02e82bc818f2d0e55f76900ea2641 files/lked-gentoo.patch 783 SHA256 7d2f513c6413fcd25a0e8566272db72e48e08c75edcf34f4e12fc0a98fddf71d files/lked-gentoo.patch 783 MD5 e4d9a65b9c8e365bf2e4f2de8a5e1e55 files/runall-gentoo.1.patch 483 RMD160 12199477c3fa86a8f2132538f45c8cf786b863e6 files/runall-gentoo.1.patch 483 SHA256 40226df377cea8e8f43e364efed797ec22c82edf0fa92da51338315d583ea4e2 files/runall-gentoo.1.patch 483 -MD5 bfc4049f6e2546889b161c6c9b3be72f files/runall-gentoo.patch 688 -RMD160 b7c085cfa66ea34b0781ce3512b838f573d2bb66 files/runall-gentoo.patch 688 -SHA256 f6b469a3965dc6c060c1473e7ddc519feff66e5da372373e4bbdc4a03c2d7623 files/runall-gentoo.patch 688 MD5 549e3fee1dda6f731af6c5da281e5fd7 files/rungms-gentoo.1.patch 1804 RMD160 d800937c118bac2dc93390a666db548d26f4273f files/rungms-gentoo.1.patch 1804 SHA256 0defb144336b97b5cf816a80e509133b74f55c75a909884f25296663f377a486 files/rungms-gentoo.1.patch 1804 -MD5 b071fb871be1c8b9bc57bcd160dc6fd9 files/rungms-gentoo.patch 1801 -RMD160 f31d8baa48e5dbde2018fb4e0ae9c994574a43c6 files/rungms-gentoo.patch 1801 -SHA256 07a98d4218d2b264f94325c43173d3c2f64a51a80282f6694892999cbe4fc334 files/rungms-gentoo.patch 1801 -MD5 2e42d76c41b4338282fe7e1b5cfd3093 gamess-05272005.3-r1.ebuild 6664 -RMD160 dfb5a9315a7f033db3c4bfebb18d27e83ff6b02b gamess-05272005.3-r1.ebuild 6664 -SHA256 ac0b3c61205751a3da74ba3921b978f0c7a4bf69c06cf5623d5d50f07f589a54 gamess-05272005.3-r1.ebuild 6664 -MD5 189d64d4b2256ad8e759f5266216254c gamess-05272005.3-r2.ebuild 6664 -RMD160 acef606acd37f5b4b499f76c63e0b730394974c7 gamess-05272005.3-r2.ebuild 6664 -SHA256 825d0d5953bb9d74e582d8dbc83b4602ebdcff5a5c55d2753f4f9eddca9c1396 gamess-05272005.3-r2.ebuild 6664 -MD5 81efef3dd25f618ec470f589743f1882 gamess-05272005.3.ebuild 7057 -RMD160 dc358050936540dc528f46b4f962b6e77780e89d gamess-05272005.3.ebuild 7057 -SHA256 b1ea3a5d68fbf78c0eebe2b4aa1a5bf2788e48d7f189551a6de1abe3b78cf51d gamess-05272005.3.ebuild 7057 +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 MD5 a3224ac9b7286b0112ec036a9af4d1b4 gamess-05272005.5.ebuild 7371 RMD160 9c688c70e83dad7cd700e4f3f66eb5c00a0877ee gamess-05272005.5.ebuild 7371 SHA256 473c823cef96e5ff595b266421637f546e07cd6ee4c1f7960fda62c47d4788ab gamess-05272005.5.ebuild 7371 +MD5 51cc3bcc365417e0ad6f05b56c8cb51f gamess-20060222.2.ebuild 7349 +RMD160 a04728ef99eff80935b8b5773ca65b7709856016 gamess-20060222.2.ebuild 7349 +SHA256 6fe773057329357d1778dabc4d163ad20b71b0c27236e848ad4f4b96e06f54eb gamess-20060222.2.ebuild 7349 MD5 041650a939ada57b9df1755a488ad1b7 metadata.xml 254 RMD160 991c43f74018cbcaaa60b41290c912a8b61091c8 metadata.xml 254 SHA256 80784c7acbd54102b4d3fc01c3fb2ae5862732093798671596c67a8350c25454 metadata.xml 254 diff --git a/sci-chemistry/gamess/files/comp-gentoo.1.patch b/sci-chemistry/gamess/files/comp-gentoo.1.patch deleted file mode 100644 index bed62dd1ebb8..000000000000 --- a/sci-chemistry/gamess/files/comp-gentoo.1.patch +++ /dev/null @@ -1,42 +0,0 @@ ---- gamess/comp 2005-11-14 15:44:06.000000000 +0000 -+++ gamess-patched/comp 2005-12-07 03:08:59.000000000 +0000 -@@ -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... - # -@@ -1015,11 +1015,12 @@ - # 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 - # - # g77 does not support FORTRAN logical units above 99, or 128 bit math. - # -+ if ($MODULE == zheev) set OPT='-O1' - if (($MODULE == qeigen) || ($MODULE == int2c)) then - mv $MODULE.f $MODULE.junk - sed -e "s/Q-/D-/g" \ -@@ -1027,13 +1028,8 @@ - -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 $MODULE.f - unset echo - endif diff --git a/sci-chemistry/gamess/files/comp-lked-20060222.2.patch b/sci-chemistry/gamess/files/comp-lked-20060222.2.patch new file mode 100644 index 000000000000..47e2bb016e4d --- /dev/null +++ b/sci-chemistry/gamess/files/comp-lked-20060222.2.patch @@ -0,0 +1,106 @@ +diff -Naur gamess-old/comp gamess/comp +--- gamess-old/comp 2006-03-13 16:09:11.000000000 -0600 ++++ gamess/comp 2006-03-21 22:26:13.000000000 -0600 +@@ -11,8 +11,8 @@ + # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64 + # 2. Choose your GAMESS directory tree. + # +-set TARGET=ibm64 +-chdir /u1/mike/gamess ++set TARGET=linux-pc ++#chdir /u1/mike/gamess + # + # ---- and now the script begins... + # +@@ -1056,9 +1056,9 @@ + # Pentium II fractionally). None of these optimizations are used below. + # + if ($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/digest-gamess-05272005.3 b/sci-chemistry/gamess/files/digest-gamess-05272005.3 deleted file mode 100644 index fe86e56c2ef2..000000000000 --- a/sci-chemistry/gamess/files/digest-gamess-05272005.3 +++ /dev/null @@ -1 +0,0 @@ -MD5 1478f6223f5096d00552806f2a98fd9e gamess-05272005.3.tar.gz 6339705 diff --git a/sci-chemistry/gamess/files/digest-gamess-05272005.3-r1 b/sci-chemistry/gamess/files/digest-gamess-05272005.3-r1 deleted file mode 100644 index fe86e56c2ef2..000000000000 --- a/sci-chemistry/gamess/files/digest-gamess-05272005.3-r1 +++ /dev/null @@ -1 +0,0 @@ -MD5 1478f6223f5096d00552806f2a98fd9e gamess-05272005.3.tar.gz 6339705 diff --git a/sci-chemistry/gamess/files/digest-gamess-05272005.3-r2 b/sci-chemistry/gamess/files/digest-gamess-05272005.3-r2 deleted file mode 100644 index fe86e56c2ef2..000000000000 --- a/sci-chemistry/gamess/files/digest-gamess-05272005.3-r2 +++ /dev/null @@ -1 +0,0 @@ -MD5 1478f6223f5096d00552806f2a98fd9e gamess-05272005.3.tar.gz 6339705 diff --git a/sci-chemistry/gamess/files/digest-gamess-20060222.2 b/sci-chemistry/gamess/files/digest-gamess-20060222.2 new file mode 100644 index 000000000000..6880ae0f9c7e --- /dev/null +++ b/sci-chemistry/gamess/files/digest-gamess-20060222.2 @@ -0,0 +1,3 @@ +MD5 d488b090c8b5001c5c22a06f4fe06997 gamess-20060222.2.tar.gz 6438153 +RMD160 e833f0562591ac1bc56b88653012733e63025b6f gamess-20060222.2.tar.gz 6438153 +SHA256 480c21c3c684fe384cb6612438b9e2112588ce7518a3fe1c82643e8a69edc304 gamess-20060222.2.tar.gz 6438153 diff --git a/sci-chemistry/gamess/files/runall-gentoo.patch b/sci-chemistry/gamess/files/runall-gentoo.patch deleted file mode 100644 index 8ad9535cd4bb..000000000000 --- a/sci-chemistry/gamess/files/runall-gentoo.patch +++ /dev/null @@ -1,22 +0,0 @@ -# patch to adjust paths in runall script according to our GENTOO -# install - ---- gamess/runall 2005-07-05 14:08:04.000000000 +0000 -+++ gamess-gentoo/runall 2005-09-05 11:05:31.000000000 +0000 -@@ -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 \ -@@ -20,6 +20,6 @@ - gms -v $VERNO -q ti -l exam$NUM.log exam$NUM - sleep 5 - else -- rungms exam$NUM $VERNO 1 >& exam$NUM.log -+ ./rungms exam$NUM $VERNO 1 >& exam$NUM.log - endif - end diff --git a/sci-chemistry/gamess/files/rungms-gentoo.patch b/sci-chemistry/gamess/files/rungms-gentoo.patch deleted file mode 100644 index 1c53445dce8e..000000000000 --- a/sci-chemistry/gamess/files/rungms-gentoo.patch +++ /dev/null @@ -1,49 +0,0 @@ ---- gamess/rungms 2005-11-10 22:03:42.000000000 +0000 -+++ gamess-new//rungms 2005-12-02 18:47:25.000000000 +0000 -@@ -54,7 +54,7 @@ - # of using LoadLeveler via a "llgms" front end in ~/gamess/misc. - # - set TARGET=sockets --set SCR=/scr/$USER -+set SCR=./ - # - 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 ($os == SunOS) set GMSPATH=/hf/mike/gamess - # special compilation for my old Sun (uname also replies SunOS) diff --git a/sci-chemistry/gamess/files/rungms-runall-20060222.2.patch b/sci-chemistry/gamess/files/rungms-runall-20060222.2.patch new file mode 100644 index 000000000000..29b0739c7b1d --- /dev/null +++ b/sci-chemistry/gamess/files/rungms-runall-20060222.2.patch @@ -0,0 +1,62 @@ +diff -Naur gamess-old/runall gamess/runall +--- gamess-old/runall 2006-03-09 16:36:21.000000000 -0600 ++++ gamess/runall 2006-03-21 22:32:27.000000000 -0600 +@@ -10,7 +10,7 @@ + # Edit this file to set the base path to GAMESS, and execute it to be + # sure all the jobs TERMINATED NORMALLY, and got correct numbers too. + # +-chdir /u1/mike/gamess ++#chdir /u1/mike/gamess/ + set VERNO=00 + # + foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \ +diff -Naur gamess-old/rungms gamess/rungms +--- gamess-old/rungms 2005-12-28 15:31:05.000000000 -0600 ++++ gamess/rungms 2006-03-21 22:33:07.000000000 -0600 +@@ -54,7 +54,7 @@ + # of using LoadLeveler via a "llgms" front end in ~/gamess/misc. + # + set TARGET=sockets +-set SCR=/scr/$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-05272005.3-r1.ebuild b/sci-chemistry/gamess/gamess-05272005.3-r1.ebuild deleted file mode 100644 index 78c956230b7a..000000000000 --- a/sci-chemistry/gamess/gamess-05272005.3-r1.ebuild +++ /dev/null @@ -1,223 +0,0 @@ -# Copyright 1999-2005 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-05272005.3-r1.ebuild,v 1.1 2005/12/04 17:00:50 markusle Exp $ - -inherit eutils toolchain-funcs fortran - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" -SRC_URI="${P}.tar.gz" - -SLOT="0" -KEYWORDS="~x86" -IUSE="ifc hardened blas" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - ifc? ( >=dev-lang/ifc-8.1 ) - hardened? ( sys-apps/paxctl ) - blas? ( virtual/blas )" - -RDEPEND="app-shells/tcsh - net-misc/openssh - ifc? ( >=dev-lang/ifc-8.1 )" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="27 JUN 2005 (R3)" - - -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}/${P}.tar.gz" - echo -} - -pkg_setup() { - # make sure we have the proper fortan compiler; - # use ifc for USE="ifc" and g77 otherwise - if use ifc; then - need_fortran ifc - else - need_fortran g77 - fi - - # blas and ifc don't go together - if use blas && use ifc; then - die "${PN} can not be compiled with USE=blas and USE=ifc" - fi -} - -src_unpack() { - unpack ${A} - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/comp-gentoo.patch - epatch "${FILESDIR}"/compall-gentoo.patch - epatch "${FILESDIR}"/lked-gentoo.patch - epatch "${FILESDIR}"/ddi-use-ssh-gentoo.patch - epatch "${FILESDIR}"/compddi-gentoo.patch - epatch "${FILESDIR}"/rungms-gentoo.1.patch - epatch "${FILESDIR}"/runall-gentoo.1.patch - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - cd "${S}" - if use hardened && [[ $(tc-getF77) = f77 ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # 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|$(tc-getCC) -c \$extraflags source/zunix.c|" \ - -i compall || die "Failed setting up compall script" - - # insert proper FFLAGS into GAMESS' comp makefile - # in case we're using ifc let's strip all the gcc - # specific stuff - if use ifc; then - sed -e "s/-malign-double -fautomatic /-cm -w \$MODULE.f/" \ - -e "s/-Wno-globals -fno-globals \$MODULE.f//" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/$(tc-getF77)/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/$(tc-getF77)/" \ - -i comp || die "Failed setting up comp script" - fi - - # use proper blas - if ! use blas; then - sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \ - -i lked || die "Failed to adjust blas in lked" - fi - - # fix up GAMESS' linker script; - if use ifc; then - sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - else - sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed patching lked script" - fi - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - # for ifc we have to fix the number of underscores of fortran - # symbols, otherwise the linker will barf - if use ifc; then - sed -e "s/gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2/F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=1/" \ - -i ddi/compddi || die "Failed fixing underscores in compddi" - else - sed -e "s/gentoo-F77_OPTS/F77_OPTS/" \ - -i ddi/compddi || die "Failed fixing underscores in compddi" - fi -} - -src_compile() { - # build actvte - cd "${S}"/tools - $(tc-getF77) -o actvte.x actvte.f || die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if use ifc && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${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 use 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 ${PN}.00.x ddi/ddikick.x rungms \ - || die "Failed installing binaries" - - # the docs - dodoc *.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${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" -} - -pkg_postinst() { - echo - ewarn "Before you use GAMESS for any serious work you HAVE" - ewarn "to run the supplied test files located in" - ewarn "/usr/share/gamess/tests and check them thoroughly." - ewarn "Otherwise all scientific publications resulting from" - ewarn "your GAMESS runs should be immediately rejected :)" - ewarn "To do so copy the content of /usr/share/gamess/tests" - ewarn "to some temporary location and execute './runall'. " - ewarn "Please consult TEST.DOC and the other docs!" - ewarn "NOTE: Due to a g77 implementation issue the TDHF code" - ewarn " currently does not work and exam39 will, therefore," - ewarn " not run properly. Please watch bug #114367 " - ewarn " for this issue!" - - if use 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-05272005.3-r2.ebuild b/sci-chemistry/gamess/gamess-05272005.3-r2.ebuild deleted file mode 100644 index 7968dabc6ccb..000000000000 --- a/sci-chemistry/gamess/gamess-05272005.3-r2.ebuild +++ /dev/null @@ -1,223 +0,0 @@ -# Copyright 1999-2005 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-05272005.3-r2.ebuild,v 1.1 2005/12/07 15:01:23 markusle Exp $ - -inherit eutils toolchain-funcs fortran - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" -SRC_URI="${P}.tar.gz" - -SLOT="0" -KEYWORDS="~x86" -IUSE="ifc hardened blas" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - ifc? ( >=dev-lang/ifc-8.1 ) - hardened? ( sys-apps/paxctl ) - blas? ( virtual/blas )" - -RDEPEND="app-shells/tcsh - net-misc/openssh - ifc? ( >=dev-lang/ifc-8.1 )" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="27 JUN 2005 (R3)" - - -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}/${P}.tar.gz" - echo -} - -pkg_setup() { - # make sure we have the proper fortan compiler; - # use ifc for USE="ifc" and g77 otherwise - if use ifc; then - need_fortran ifc - else - need_fortran g77 - fi - - # blas and ifc don't go together - if use blas && use ifc; then - die "${PN} can not be compiled with USE=blas and USE=ifc" - fi -} - -src_unpack() { - unpack ${A} - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/comp-gentoo.1.patch - epatch "${FILESDIR}"/compall-gentoo.patch - epatch "${FILESDIR}"/lked-gentoo.patch - epatch "${FILESDIR}"/ddi-use-ssh-gentoo.patch - epatch "${FILESDIR}"/compddi-gentoo.patch - epatch "${FILESDIR}"/rungms-gentoo.1.patch - epatch "${FILESDIR}"/runall-gentoo.1.patch - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - cd "${S}" - if use hardened && [[ $(tc-getF77) = f77 ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # 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|$(tc-getCC) -c \$extraflags source/zunix.c|" \ - -i compall || die "Failed setting up compall script" - - # insert proper FFLAGS into GAMESS' comp makefile - # in case we're using ifc let's strip all the gcc - # specific stuff - if use ifc; then - sed -e "s/-malign-double -fautomatic /-cm -w \$MODULE.f/" \ - -e "s/-Wno-globals -fno-globals \$MODULE.f//" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/$(tc-getF77)/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/$(tc-getF77)/" \ - -i comp || die "Failed setting up comp script" - fi - - # use proper blas - if ! use blas; then - sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \ - -i lked || die "Failed to adjust blas in lked" - fi - - # fix up GAMESS' linker script; - if use ifc; then - sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - else - sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed patching lked script" - fi - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - # for ifc we have to fix the number of underscores of fortran - # symbols, otherwise the linker will barf - if use ifc; then - sed -e "s/gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2/F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=1/" \ - -i ddi/compddi || die "Failed fixing underscores in compddi" - else - sed -e "s/gentoo-F77_OPTS/F77_OPTS/" \ - -i ddi/compddi || die "Failed fixing underscores in compddi" - fi -} - -src_compile() { - # build actvte - cd "${S}"/tools - $(tc-getF77) -o actvte.x actvte.f || die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if use ifc && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${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 use 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 ${PN}.00.x ddi/ddikick.x rungms \ - || die "Failed installing binaries" - - # the docs - dodoc *.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${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" -} - -pkg_postinst() { - echo - ewarn "Before you use GAMESS for any serious work you HAVE" - ewarn "to run the supplied test files located in" - ewarn "/usr/share/gamess/tests and check them thoroughly." - ewarn "Otherwise all scientific publications resulting from" - ewarn "your GAMESS runs should be immediately rejected :)" - ewarn "To do so copy the content of /usr/share/gamess/tests" - ewarn "to some temporary location and execute './runall'. " - ewarn "Please consult TEST.DOC and the other docs!" - ewarn "If exam39 fails or you have problems with the TDHF" - ewarn "code due to bad file unit numbers you will have to" - ewarn "re-emerge and re-compile gcc. Please refer to" - ewarn "bug #114367 regarding this issue!" - - if use 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-05272005.3.ebuild b/sci-chemistry/gamess/gamess-05272005.3.ebuild deleted file mode 100644 index b81f96a34e95..000000000000 --- a/sci-chemistry/gamess/gamess-05272005.3.ebuild +++ /dev/null @@ -1,233 +0,0 @@ -# Copyright 1999-2005 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-05272005.3.ebuild,v 1.1 2005/12/03 18:26:15 markusle Exp $ - -inherit eutils toolchain-funcs fortran - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" -SRC_URI="${P}.tar.gz" - -SLOT="0" -KEYWORDS="~x86" -IUSE="ifc hardened blas" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - ifc? ( >=dev-lang/ifc-8.1 ) - hardened? ( sys-apps/paxctl ) - blas? ( virtual/blas )" - -RDEPEND="app-shells/tcsh - net-misc/openssh - ifc? ( >=dev-lang/ifc-8.1 )" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="27 JUN 2005 (R3)" - - -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}/${P}.tar.gz" - echo -} - -pkg_setup() { - # make sure we have the proper fortan compiler; - # use ifc for USE="ifc" and g77 otherwise - if use ifc; then - need_fortran ifc - else - need_fortran g77 - fi - - # blas and ifc don't go together - if use blas && use ifc; then - die "${PN} can not be compiled with USE=blas and USE=ifc" - fi -} - -src_unpack() { - unpack ${A} - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/comp-gentoo.patch - epatch "${FILESDIR}"/compall-gentoo.patch - epatch "${FILESDIR}"/lked-gentoo.patch - epatch "${FILESDIR}"/ddi-use-ssh-gentoo.patch - epatch "${FILESDIR}"/compddi-gentoo.patch - epatch "${FILESDIR}"/rungms-gentoo.patch - epatch "${FILESDIR}"/runall-gentoo.patch - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - cd "${S}" - if use hardened && [[ $(tc-getF77) = f77 ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # 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|$(tc-getCC) -c \$extraflags source/zunix.c|" \ - -i compall || die "Failed setting up compall script" - - # insert proper FFLAGS into GAMESS' comp makefile - # in case we're using ifc let's strip all the gcc - # specific stuff - if use ifc; then - sed -e "s/-malign-double -fautomatic /-cm -w \$MODULE.f/" \ - -e "s/-Wno-globals -fno-globals \$MODULE.f//" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/$(tc-getF77)/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/$(tc-getF77)/" \ - -i comp || die "Failed setting up comp script" - fi - - # use proper blas - if ! use blas; then - sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \ - -i lked || die "Failed to adjust blas in lked" - fi - - # fix up GAMESS' linker script; - if use ifc; then - sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - else - sed -e "s/gentoo-LDR='g77'/LDR='$(tc-getF77)'/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed patching lked script" - fi - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - # for ifc we have to fix the number of underscores of fortran - # symbols, otherwise the linker will barf - if use ifc; then - sed -e "s/gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2/F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=1/" \ - -i ddi/compddi || die "Failed fixing underscores in compddi" - else - sed -e "s/gentoo-F77_OPTS/F77_OPTS/" \ - -i ddi/compddi || die "Failed fixing underscores in compddi" - fi -} - -src_compile() { - # build actvte - cd "${S}"/tools - $(tc-getF77) -o actvte.x actvte.f || die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if use ifc && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${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 use 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 ${PN}.00.x || die "Failed installing gamess executable" - dobin ddi/ddikick.x || die "Failed installing ddikick.x" - - # the docs - dodoc *.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${PN}/ericfmt - doins ericfmt.dat || die "Failed installing ericfmt.dat" - - # install mcpdata - insinto /usr/share/${PN}/mcpdata - doins mcpdata/* || die "Failed installing mcpdata" - - # install rungms, also supply a copy for the test - # files - insinto /usr/share/${PN}/rungms - insopts -m0744 - doins rungms || die "Failed installing rungms" - - # 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 rungms || die "Failed installing tests" -} - -pkg_postinst() { - echo - ewarn "Before you use GAMESS for any serious work you HAVE" - ewarn "to run the supplied test files located in" - ewarn "/usr/share/gamess/tests and check them thoroughly." - ewarn "Otherwise all scientific publications resulting from" - ewarn "your GAMESS runs should be immediately rejected :)" - ewarn "To do so copy the content of /usr/share/gamess/tests" - ewarn "to some temporary location and execute './runall'. " - ewarn "Please consult TEST.DOC and the other docs!" - ewarn "NOTE: Due to a g77 implementation issue the TDHF code" - ewarn " currently does not work and exam39 will, therefore," - ewarn " not run properly. Please watch bug #114367 " - ewarn " for this issue!" - - if use 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 "To perform a GAMESS run copy the the rungms script from" - einfo "/usr/share/gamess/rungms into your local directory" - einfo "and type ./rungms >& " - einfo - 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-20060222.2.ebuild b/sci-chemistry/gamess/gamess-20060222.2.ebuild new file mode 100644 index 000000000000..271940eb6ee9 --- /dev/null +++ b/sci-chemistry/gamess/gamess-20060222.2.ebuild @@ -0,0 +1,245 @@ +# Copyright 1999-2006 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20060222.2.ebuild,v 1.1 2006/03/23 15:02:36 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="${P}.tar.gz" + +SLOT="0" +KEYWORDS="~x86" +IUSE="ifc hardened blas" + +RESTRICT="fetch" + +DEPEND="app-shells/tcsh + ifc? ( >=dev-lang/ifc-8.1 ) + hardened? ( sys-apps/paxctl ) + blas? ( virtual/blas )" + +RDEPEND="app-shells/tcsh + net-misc/openssh + ifc? ( >=dev-lang/ifc-8.1 )" + +S="${WORKDIR}/${PN}" + +GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" +GAMESS_VERSION="22 FEB 2006 (R2)" + + +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}/${P}.tar.gz" + echo +} + +pkg_setup() { + # make sure we have the proper fortan compiler; + # use ifc for USE="ifc" and g77 otherwise + if use ifc; then + need_fortran ifc + else + need_fortran gfortran g77 + fi + + # blas and ifc don't go together + if use blas && use ifc; then + die "${PN} can not be compiled with USE=blas and USE=ifc" + fi +} + +src_unpack() { + unpack ${A} + + # apply LINUX-arch patches to gamess makesfiles + epatch "${FILESDIR}"/comp-lked-20060222.2.patch + epatch "${FILESDIR}"/ddi-use-ssh-gentoo.patch + epatch "${FILESDIR}"/rungms-runall-20060222.2.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 + + # some fixes for gfortan; + # also append -w otherwise we get flooded with Hollerith + # constant warnings + if [[ ${FORTRANC} == gfortran ]]; then + FFLAGS="${FFLAGS} -w" + + sed -e "s|-fno-move-all-movables|-w|g" \ + -e "s|*F2C|*F77|g" \ + -e "s|-Wno-globals -fno-globals||g" \ + -i comp || die "Failed removing compile flags" + + # need to use _gfortran_ namespace + sed -e "s|iargc_|_gfortran_iargc|g" \ + -e "s|getarg_|_gfortran_getarg_i4|g" \ + -i ddi/src/ddi_fortran.c || \ + die "Failed to fix gfortran namespace in ddi_fortran.c" + fi + + # 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|$(tc-getCC) -c \$extraflags source/zunix.c|" \ + -i compall || die "Failed setting up compall script" + + # insert proper FFLAGS into GAMESS' comp makefile + # in case we're using ifc let's strip all the gcc + # specific stuff + if use ifc; then + sed -e "s/-malign-double -fautomatic /-cm -w \$MODULE.f/" \ + -e "s/-Wno-globals -fno-globals \$MODULE.f//" \ + -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ + -e "s/gentoo-g77/${FORTANC}/" \ + -i comp || die "Failed setting up comp script" + else + sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ + -e "s/gentoo-g77/${FORTRANC}/" \ + -i comp || die "Failed setting up comp script" + fi + + # use proper blas + if ! use blas; then + sed -e "s|/usr/lib/libblas.a|/usr/lib/dontuselibblas.a|" \ + -i lked || die "Failed to adjust blas in lked" + fi + + # fix up GAMESS' linker script; + if use ifc; then + sed -e "s/gentoo-LDR='g77'/LDR='${FORTRANC}'/" \ + -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ + -i lked || die "Failed setting up lked script" + else + sed -e "s/gentoo-LDR='g77'/LDR='${FORTRANC}'/" \ + -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ + -i lked || die "Failed patching lked script" + fi + + # fix up GAMESS' ddi TCP/IP socket build + sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ + -i ddi/compddi || die "Failed setting up compddi script" + + # for ifc/gcc-4.x we have to fix the number of underscores of + # fortran symbols, otherwise the linker will barf + if use ifc || [[ $(gcc-major-version) -ge 4 ]]; then + sed -e "s/gentoo-F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=2/F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=1/" \ + -i ddi/compddi || die "Failed fixing underscores in compddi" + else + sed -e "s/gentoo-F77_OPTS/F77_OPTS/" \ + -i ddi/compddi || die "Failed fixing underscores in compddi" + fi +} + +src_compile() { + # build actvte + cd "${S}"/tools + ${FORTRANC} -o actvte.x actvte.f || \ + die "Failed to compile actvte.x" + + # for hardened (PAX) users and ifc we need to turn + # MPROTECT off + if use ifc && use hardened; then + /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ + die "paxctl failed on actvte.x" + fi + + # build gamess + cd "${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 use 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 ${PN}.00.x ddi/ddikick.x rungms \ + || die "Failed installing binaries" + + # the docs + dodoc *.DOC || die "Failed installing docs" + + # install ericftm + insinto /usr/share/${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" +} + +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 "Please consult TEST.DOC and the other docs!" + + if [[ ${FORTRANC} == gfortran ]]; then + echo + ewarn "If you are using gcc-4.0.x, then due to a gfortran " + ewarn "implementation issue the TDHF code currently does not" + ewarn "work and exam39 will, therefore, fail." + ewarn "If you are using gcc-4.1.x, the resulting binaries " + ewarn "will likely not run properly. We strongly recommend" + ewarn "to stick with gcc-3.x or gcc-4.0.x until these issues" + ewarn "have been addressed." + fi + + if use 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 +} -- cgit v1.2.3-65-gdbad