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authorMarkus Dittrich <markusle@gentoo.org>2006-09-26 14:43:23 +0000
committerMarkus Dittrich <markusle@gentoo.org>2006-09-26 14:43:23 +0000
commit798bc789ab2a762ae004ce35ca30d1705a9f94d0 (patch)
tree5f3ddc0b3546a67c729d6017a78332e5d88415b2 /sci-chemistry/gamess
parentVersion bump (see bug #149118). Also removed one old ebuild and its accompany... (diff)
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Version bump (see bug #149118). Also removed one old ebuild and its accompanying files.
(Portage version: 2.1.2_pre1-r1) (Unsigned Manifest commit)
Diffstat (limited to 'sci-chemistry/gamess')
-rw-r--r--sci-chemistry/gamess/Manifest52
-rw-r--r--sci-chemistry/gamess/files/comp-gentoo.patch40
-rw-r--r--sci-chemistry/gamess/files/compall-gentoo.patch15
-rw-r--r--sci-chemistry/gamess/files/compddi-gentoo.patch28
-rw-r--r--sci-chemistry/gamess/files/digest-gamess-05272005.53
-rw-r--r--sci-chemistry/gamess/files/lked-gentoo.patch26
-rw-r--r--sci-chemistry/gamess/files/runall-gentoo.1.patch14
-rw-r--r--sci-chemistry/gamess/files/rungms-gentoo.1.patch49
-rw-r--r--sci-chemistry/gamess/gamess-05272005.5.ebuild244
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
-}