diff options
author | Markus Dittrich <markusle@gentoo.org> | 2006-09-26 14:43:23 +0000 |
---|---|---|
committer | Markus Dittrich <markusle@gentoo.org> | 2006-09-26 14:43:23 +0000 |
commit | 9d8f2d2e2cf55eeca51b0d81f381693c9a1d55dd (patch) | |
tree | e7812a844abd989742f122c02b302be267989abe /sci-chemistry/gamess | |
parent | Version bump (see bug #149118). Also removed one old ebuild and its accompany... (diff) | |
download | historical-9d8f2d2e2cf55eeca51b0d81f381693c9a1d55dd.tar.gz historical-9d8f2d2e2cf55eeca51b0d81f381693c9a1d55dd.tar.bz2 historical-9d8f2d2e2cf55eeca51b0d81f381693c9a1d55dd.zip |
Version bump (see bug #149118). Also removed one old ebuild and its accompanying files.
Package-Manager: portage-2.1.2_pre1-r1
Diffstat (limited to 'sci-chemistry/gamess')
-rw-r--r-- | sci-chemistry/gamess/Manifest | 52 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/comp-gentoo.patch | 40 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/compall-gentoo.patch | 15 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/compddi-gentoo.patch | 28 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/digest-gamess-05272005.5 | 3 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/lked-gentoo.patch | 26 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/runall-gentoo.1.patch | 14 | ||||
-rw-r--r-- | sci-chemistry/gamess/files/rungms-gentoo.1.patch | 49 | ||||
-rw-r--r-- | sci-chemistry/gamess/gamess-05272005.5.ebuild | 244 |
9 files changed, 16 insertions, 455 deletions
diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest index 8773e7caee3f..a72a33d42f47 100644 --- a/sci-chemistry/gamess/Manifest +++ b/sci-chemistry/gamess/Manifest @@ -1,64 +1,44 @@ -AUX comp-gentoo.patch 1276 RMD160 2c7017ceb0138dd192a1a72cf90dcff68f9a69b8 SHA1 3959ca68d90c48125040296be37dbf621f8cf36f SHA256 eb2cb647d2e48ed173cbebc24582d33743833a9345b1472ec2f6b6d28b592a0f -MD5 cc629344d268783ea8be555bd06249af files/comp-gentoo.patch 1276 -RMD160 2c7017ceb0138dd192a1a72cf90dcff68f9a69b8 files/comp-gentoo.patch 1276 -SHA256 eb2cb647d2e48ed173cbebc24582d33743833a9345b1472ec2f6b6d28b592a0f files/comp-gentoo.patch 1276 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 compall-gentoo.patch 445 RMD160 0a50c20d0aade7a0bb39f973dd76792a6a01caa2 SHA1 391637e06c8617a2b6a2aa24626b978b3a5f766d SHA256 793e9b7047d1dfd5839a1d6b980c5bcc79477dd52bd1ca1034d1ef2949428beb -MD5 88aa0ef3a19289c609a5167e2176bbf6 files/compall-gentoo.patch 445 -RMD160 0a50c20d0aade7a0bb39f973dd76792a6a01caa2 files/compall-gentoo.patch 445 -SHA256 793e9b7047d1dfd5839a1d6b980c5bcc79477dd52bd1ca1034d1ef2949428beb files/compall-gentoo.patch 445 -AUX compddi-gentoo.patch 975 RMD160 47134cdc3c2cdbd589d27d63f6af015490faf711 SHA1 3408b17d6f63d6ba98f4e402d541d92fcac7a93c SHA256 03afb475f2b6a164e4b6bac1192d5a71eef1586435a1e684e5c19ada81354e54 -MD5 e980cc327bd2de746b91a395f1af3e0f files/compddi-gentoo.patch 975 -RMD160 47134cdc3c2cdbd589d27d63f6af015490faf711 files/compddi-gentoo.patch 975 -SHA256 03afb475f2b6a164e4b6bac1192d5a71eef1586435a1e684e5c19ada81354e54 files/compddi-gentoo.patch 975 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-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 lked-gentoo.patch 783 RMD160 0dbf965aabc02e82bc818f2d0e55f76900ea2641 SHA1 54930e6ac9bca58385cd3f37cba653e78a04aadd SHA256 7d2f513c6413fcd25a0e8566272db72e48e08c75edcf34f4e12fc0a98fddf71d -MD5 d2f6837d02ac960e7bed4addf9632eec files/lked-gentoo.patch 783 -RMD160 0dbf965aabc02e82bc818f2d0e55f76900ea2641 files/lked-gentoo.patch 783 -SHA256 7d2f513c6413fcd25a0e8566272db72e48e08c75edcf34f4e12fc0a98fddf71d files/lked-gentoo.patch 783 -AUX runall-gentoo.1.patch 483 RMD160 12199477c3fa86a8f2132538f45c8cf786b863e6 SHA1 8e6b4717501734c79b1658801a31de7743e06acf SHA256 40226df377cea8e8f43e364efed797ec22c82edf0fa92da51338315d583ea4e2 -MD5 e4d9a65b9c8e365bf2e4f2de8a5e1e55 files/runall-gentoo.1.patch 483 -RMD160 12199477c3fa86a8f2132538f45c8cf786b863e6 files/runall-gentoo.1.patch 483 -SHA256 40226df377cea8e8f43e364efed797ec22c82edf0fa92da51338315d583ea4e2 files/runall-gentoo.1.patch 483 -AUX rungms-gentoo.1.patch 1804 RMD160 d800937c118bac2dc93390a666db548d26f4273f SHA1 afad4575c2d7cefc56d66d6c66aeddbd24b73ab5 SHA256 0defb144336b97b5cf816a80e509133b74f55c75a909884f25296663f377a486 -MD5 549e3fee1dda6f731af6c5da281e5fd7 files/rungms-gentoo.1.patch 1804 -RMD160 d800937c118bac2dc93390a666db548d26f4273f files/rungms-gentoo.1.patch 1804 -SHA256 0defb144336b97b5cf816a80e509133b74f55c75a909884f25296663f377a486 files/rungms-gentoo.1.patch 1804 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 -DIST gamess-05272005.5.tar.gz 6378727 RMD160 490ef43a52cc5001f580d2bda4c667b66986919f SHA1 da8cb4d1547da7eff6c8c184e3cd4719516b173f SHA256 5d7b26a979df892c474016e45232b9a3b4a0c2209c5c32ecf7a0b83ceb6a5ddc DIST gamess-20060222.2.tar.gz 6438153 RMD160 e833f0562591ac1bc56b88653012733e63025b6f SHA1 f31cd02beb8e3f38772be416a7d1d6c7bee9a579 SHA256 480c21c3c684fe384cb6612438b9e2112588ce7518a3fe1c82643e8a69edc304 -EBUILD gamess-05272005.5.ebuild 7360 RMD160 2cdc1f7ac48e7c488c4cf8ac4f92c7450cc59e38 SHA1 2b58089d5e186afdf9b22eb46b7807687d4a6b1a SHA256 a5899b110e1c5b4278eaefb2e33c17da44c0e38d6b3b4120947ac467254ff889 -MD5 2e99431f9000233fead8ad621172a5e5 gamess-05272005.5.ebuild 7360 -RMD160 2cdc1f7ac48e7c488c4cf8ac4f92c7450cc59e38 gamess-05272005.5.ebuild 7360 -SHA256 a5899b110e1c5b4278eaefb2e33c17da44c0e38d6b3b4120947ac467254ff889 gamess-05272005.5.ebuild 7360 +DIST gamess-20060222.5.tar.gz 7546444 RMD160 3c0c0f758578106c5ae74a12a8c18d663cc81291 SHA1 adb7e923f4308d211ba87208aeec7ee2d9a263fe SHA256 a383ce26a770c7ad0d5107f470f0baae80e45778e0f8b2c7a10a57e4aa3f662c EBUILD gamess-20060222.2.ebuild 7646 RMD160 a420b964d1f966cc0671e85b9ca93476edbde1bc SHA1 44b5d3461fc3488c32fa224d7d890e9d9a18ca95 SHA256 b62a9d4c6995f792e14b6a66d55360a7ced3dc43682d6b154cf7bc0636ff9539 MD5 7ec74a1330233f8db990fee265d8badd gamess-20060222.2.ebuild 7646 RMD160 a420b964d1f966cc0671e85b9ca93476edbde1bc gamess-20060222.2.ebuild 7646 SHA256 b62a9d4c6995f792e14b6a66d55360a7ced3dc43682d6b154cf7bc0636ff9539 gamess-20060222.2.ebuild 7646 -MISC ChangeLog 4043 RMD160 2b85a2ede032a00a1d1c78af2724c5f22730cf3d SHA1 79dadc7874b761c13df6e30436393ea34dafbcbf SHA256 9efeb84ed7adae21b576532db9f734eb395376e57dbcf52336792d97d22f0f39 -MD5 bb3a0e2c8a0e97f307ab661484f78ecd ChangeLog 4043 -RMD160 2b85a2ede032a00a1d1c78af2724c5f22730cf3d ChangeLog 4043 -SHA256 9efeb84ed7adae21b576532db9f734eb395376e57dbcf52336792d97d22f0f39 ChangeLog 4043 +EBUILD gamess-20060222.5.ebuild 6160 RMD160 e015c592facca2de9ae4a3dbaa6f00bf0118be42 SHA1 761eca7fb5d402c952ac84609101717457882568 SHA256 43e567cceb37f5318a752e6f66cb8eb6e08474430e56ae2118bf4eed01f3d5fe +MD5 8c91c53032104a1a9789e2c00aeea8b9 gamess-20060222.5.ebuild 6160 +RMD160 e015c592facca2de9ae4a3dbaa6f00bf0118be42 gamess-20060222.5.ebuild 6160 +SHA256 43e567cceb37f5318a752e6f66cb8eb6e08474430e56ae2118bf4eed01f3d5fe gamess-20060222.5.ebuild 6160 +MISC ChangeLog 4496 RMD160 af4fc2b00be002628329adbffb49fa4632e4647b SHA1 586c794f1345d0d5758b94414ea9c5222086601a SHA256 f766d4230269136dabaddfe83e774fbad4a67a7c3828582abd1f83fefff7eaa4 +MD5 bc08c8ba89bbba2509d9ff80546201eb ChangeLog 4496 +RMD160 af4fc2b00be002628329adbffb49fa4632e4647b ChangeLog 4496 +SHA256 f766d4230269136dabaddfe83e774fbad4a67a7c3828582abd1f83fefff7eaa4 ChangeLog 4496 MISC metadata.xml 264 RMD160 f2d7d7c401f209aec88c85770c5d1fc73ee66c89 SHA1 90b72142265c0cf5b2e2c37f6d14209fc12de279 SHA256 a6dba0fee2e8489ae831c04e7240ee646ac65c2333485a3ae46da9ed000c4d9f MD5 77147e914a4b31a9394148a47cccbf2d metadata.xml 264 RMD160 f2d7d7c401f209aec88c85770c5d1fc73ee66c89 metadata.xml 264 SHA256 a6dba0fee2e8489ae831c04e7240ee646ac65c2333485a3ae46da9ed000c4d9f metadata.xml 264 -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 8d7a30849b18431a71e82c57c33114cf files/digest-gamess-20060222.5 256 +RMD160 e522464f96aded4ee678c21d15f6b8aa236b89fa files/digest-gamess-20060222.5 256 +SHA256 374123c0ff566869b45c0513e8aefddea579f42be9c7d9794d69956f1fa04465 files/digest-gamess-20060222.5 256 diff --git a/sci-chemistry/gamess/files/comp-gentoo.patch b/sci-chemistry/gamess/files/comp-gentoo.patch deleted file mode 100644 index 5329bc3566e7..000000000000 --- a/sci-chemistry/gamess/files/comp-gentoo.patch +++ /dev/null @@ -1,40 +0,0 @@ -# patch to enable linux-x86 arch in GAMESS comp script -# includes a small fix that compiles module zheev using -O1 -# since anything more agressive might break things - ---- gamess-orig/comp 2005-07-23 20:30:18.000000000 +0000 -+++ gamess/comp 2005-09-06 16:27:07.000000000 +0000 -@@ -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... - # -@@ -992,11 +992,12 @@ - # 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" \ -@@ -1010,7 +1011,7 @@ - rm -f $MODULE.junk - endif - set echo -- g77 -c $OPT -malign-double -fautomatic \ -+ gentoo-g77 -c $OPT -malign-double -fautomatic \ - -Wno-globals -fno-globals $MODULE.f - unset echo - endif diff --git a/sci-chemistry/gamess/files/compall-gentoo.patch b/sci-chemistry/gamess/files/compall-gentoo.patch deleted file mode 100644 index 6ea5f77b7139..000000000000 --- a/sci-chemistry/gamess/files/compall-gentoo.patch +++ /dev/null @@ -1,15 +0,0 @@ -# patch to enable linux-x86 arch in main GAMESS compile driver - ---- gamess/compall 2005-07-18 22:37:23.000000000 +0000 -+++ gamess-gentoo/compall 2005-09-04 15:00:18.000000000 +0000 -@@ -12,8 +12,8 @@ - # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=linux-pc -+#chdir /u1/mike/gamess - # - # ----- and now the script begins... - # diff --git a/sci-chemistry/gamess/files/compddi-gentoo.patch b/sci-chemistry/gamess/files/compddi-gentoo.patch deleted file mode 100644 index dcfd5d71a953..000000000000 --- a/sci-chemistry/gamess/files/compddi-gentoo.patch +++ /dev/null @@ -1,28 +0,0 @@ -# patch to enable linux-x86 arch in GAMESS DDI socket compile -# script - ---- gamess/ddi/compddi 2005-07-23 20:32:02.000000000 +0000 -+++ gamess-gentoo/ddi/compddi 2005-09-05 12:20:02.000000000 +0000 -@@ -14,7 +14,7 @@ - # fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg, - # linux-ia64,linux-pc,mac32,macG5,necsx,sgi32,sgi64,sun32,sun64 - # -- set TARGET = ibm64 -+ set TARGET = linux-pc - - # 2. Choose DDI communication layer, the only legal values are - # sockets,mpi,shmem,lapi -@@ -470,11 +470,11 @@ - # select only one rather than two trailing underscores below. - if($TARGET == linux-pc) then - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX -O3 -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 --git a/sci-chemistry/gamess/files/digest-gamess-05272005.5 b/sci-chemistry/gamess/files/digest-gamess-05272005.5 deleted file mode 100644 index d08e8a833279..000000000000 --- a/sci-chemistry/gamess/files/digest-gamess-05272005.5 +++ /dev/null @@ -1,3 +0,0 @@ -MD5 14a30f8c4c7113761ba84fd7a7da79e4 gamess-05272005.5.tar.gz 6378727 -RMD160 490ef43a52cc5001f580d2bda4c667b66986919f gamess-05272005.5.tar.gz 6378727 -SHA256 5d7b26a979df892c474016e45232b9a3b4a0c2209c5c32ecf7a0b83ceb6a5ddc gamess-05272005.5.tar.gz 6378727 diff --git a/sci-chemistry/gamess/files/lked-gentoo.patch b/sci-chemistry/gamess/files/lked-gentoo.patch deleted file mode 100644 index defdcbfd4cf8..000000000000 --- a/sci-chemistry/gamess/files/lked-gentoo.patch +++ /dev/null @@ -1,26 +0,0 @@ -# patch to enable linux-x86 arch in GAMESS linking script - ---- gamess/lked 2005-06-30 20:47:59.000000000 +0000 -+++ gamess-gentoo/lked 2005-09-04 15:01:54.000000000 +0000 -@@ -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... - # -@@ -321,8 +321,8 @@ - # about matching the number of trailing underscores. - # - if ($TARGET == linux-pc) then -- set LDR='g77' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDR='g77' -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - if (-e /usr/lib/libblas.a) then - set LIBRARIES='-lblas' - set BLAS=' ' diff --git a/sci-chemistry/gamess/files/runall-gentoo.1.patch b/sci-chemistry/gamess/files/runall-gentoo.1.patch deleted file mode 100644 index 7bb6497274df..000000000000 --- a/sci-chemistry/gamess/files/runall-gentoo.1.patch +++ /dev/null @@ -1,14 +0,0 @@ -# patch to adjust paths in runall script according to our GENTOO -# install - ---- gamess/runall 2005-07-05 14:08:04.000000000 +0000 -+++ gamess-gentoo/runall 2005-09-05 11:05:31.000000000 +0000 -@@ -10,7 +10,7 @@ - # Edit this file to set the base path to GAMESS, and execute it to be - # sure all the jobs TERMINATED NORMALLY, and got correct numbers too. - # --chdir /u1/mike/gamess -+#chdir /u1/mike/gamess/ - set VERNO=00 - # - foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \ diff --git a/sci-chemistry/gamess/files/rungms-gentoo.1.patch b/sci-chemistry/gamess/files/rungms-gentoo.1.patch deleted file mode 100644 index f6e84a0d81c8..000000000000 --- a/sci-chemistry/gamess/files/rungms-gentoo.1.patch +++ /dev/null @@ -1,49 +0,0 @@ ---- gamess/rungms 2005-11-10 22:03:42.000000000 +0000 -+++ gamess-new//rungms 2005-12-02 18:47:25.000000000 +0000 -@@ -54,7 +54,7 @@ - # of using LoadLeveler via a "llgms" front end in ~/gamess/misc. - # - set TARGET=sockets --set SCR=/scr/$USER -+set SCR=`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-05272005.5.ebuild b/sci-chemistry/gamess/gamess-05272005.5.ebuild deleted file mode 100644 index 52aaa467b535..000000000000 --- a/sci-chemistry/gamess/gamess-05272005.5.ebuild +++ /dev/null @@ -1,244 +0,0 @@ -# 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-05272005.5.ebuild,v 1.3 2006/05/14 07:30:02 spyderous 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="27 JUN 2005 (R5)" - - -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-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 && ([[ ${FORTRANC} = g77 ]] \ - || [[ ${FORTRANC} == gfortran ]]); then - FFLAGS="${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" \ - -e "s|zheev) set OPT='-O1'|zheev) set OPT='-O0 -w'|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 - 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 -} |