diff options
| author |   Alexey Shvetsov <alexxy@gentoo.org> | 2010-12-07 17:52:26 +0000 |
|---|---|---|
| committer | Alexey Shvetsov <alexxy@gentoo.org> | 2010-12-07 17:52:26 +0000 |
| commit | 25b8f32ab0d3ae514bffa0e63dc0c5f90286f592 (patch) | |
| tree | 7fefa1716f9e8bac255cb0772022a251facb428d /sci-chemistry | |
| parent | Stable for HPPA (bug #348003). (diff) | |
| download | historical-25b8f32ab0d3ae514bffa0e63dc0c5f90286f592.tar.gz historical-25b8f32ab0d3ae514bffa0e63dc0c5f90286f592.tar.bz2 historical-25b8f32ab0d3ae514bffa0e63dc0c5f90286f592.zip | |
[sci-chemistry/gamess] Add new gamess. Clean up old. TODO: acc cuda and fix mpi support
Package-Manager: portage-2.2.0_alpha7_p1/cvs/Linux x86_64
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/gamess/ChangeLog | 12 | ||||
| -rw-r--r-- | sci-chemistry/gamess/Manifest | 39 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch | 367 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch | 388 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch | 1718 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-20080411.1.ebuild | 217 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-20090112.1.ebuild | 217 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-20090112.3-r1.ebuild | 288 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-20090112.3.ebuild | 261 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-20101001.1.ebuild (renamed from sci-chemistry/gamess/gamess-20100325.2.ebuild) | 15 |
10 files changed, 1753 insertions, 1769 deletions
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog index 8309dd973c27..54f5411725fa 100644 --- a/sci-chemistry/gamess/ChangeLog +++ b/sci-chemistry/gamess/ChangeLog @@ -1,6 +1,16 @@ # ChangeLog for sci-chemistry/gamess # Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.42 2010/08/12 16:10:05 xarthisius Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.43 2010/12/07 17:52:17 alexxy Exp $ + +*gamess-20101001.1 (07 Dec 2010) + + 07 Dec 2010; Alexey Shvetsov <alexxy@gentoo.org> -gamess-20080411.1.ebuild, + -files/gamess-20080411.1.gentoo.patch, -gamess-20090112.1.ebuild, + -gamess-20090112.3.ebuild, -gamess-20090112.3-r1.ebuild, + -gamess-20100325.2.ebuild, -files/gamess-20100325.2.gentoo.patch, + +gamess-20101001.1.ebuild, +files/gamess-20101001.1.gentoo.patch: + Add new gamess release. Clean up old ones. TODO: Add cuda support and fix + broken mpi stuff 12 Aug 2010; Kacper Kowalik <xarthisius@gentoo.org> gamess-20100325.2.ebuild: diff --git a/sci-chemistry/gamess/Manifest b/sci-chemistry/gamess/Manifest index 082729f89c19..a314c6748ded 100644 --- a/sci-chemistry/gamess/Manifest +++ b/sci-chemistry/gamess/Manifest @@ -1,28 +1,29 @@ -----BEGIN PGP SIGNED MESSAGE----- -Hash: SHA1 +Hash: SHA256 -AUX gamess-20080411.1.gentoo.patch 12549 RMD160 531faefa0d45a8d249c089aec8138783406563e5 SHA1 c8a93487889528d74384096562398f5096a76f5c SHA256 7df4e4c70da0a9029043c86a4607bbc58f35cf4e34994df393e02dcd3ac7f2b5 AUX gamess-20090112.1.gentoo.patch 12259 RMD160 08dea4576f98233af6b36d73fccbe52b8eec4961 SHA1 f24da2cdf997b2d58a7f991111e0555407ce1f3b SHA256 fcaa3aafda7f95b45bbc45d98cb3875048e6b2b3c06730c97492f7b77d120255 -AUX gamess-20100325.2.gentoo.patch 14433 RMD160 a345680d637683e348d5838c04c949495bb230b9 SHA1 cbe5b1621b89eaeb184f7bd1dbf72c3ccd98b39c SHA256 1f3661a3ffaa69f7dadd82087d06c5f4e237d1ee77f701d3178ba04d9b9ee50b -DIST gamess-20080411.1.tar.gz 10301653 RMD160 9742a676cc2da693fff78594cdc0edf0f380a2de SHA1 8e0e01b255ebad8e2fd9b2012248648a11212b5c SHA256 493a99448afc6de15b6f054b702c6e67646e020cfee551aca0ef48a374fc6d05 +AUX gamess-20101001.1.gentoo.patch 59033 RMD160 d280d5d9c874f0b8226f6cc9bfa554922cb763aa SHA1 76ae8acfd0b61d9138ac4e57b21ffd7d9fa68099 SHA256 787f3b4ebc8c467b991d69a1da600febe8c33acd41f65f1eb8e9dca244a3bcac DIST gamess-20090112.1.tar.gz 10823509 RMD160 409aafba9136a441c1524fe30eb1fccdff1f9883 SHA1 4af8dd470700649d32317d8ab57814b010a4403d SHA256 9f7763933479ba8aa730c392af25b8a271152115a0392707786b45871b52f6e0 -DIST gamess-20090112.3.tar.gz 11000803 RMD160 8bb155885d9a1264a894b72004d9662c3c4a0cd4 SHA1 4c0cd9a50d422b2e4462cbef83902b9a34e548a9 SHA256 0502c216c792a1c0fcebd6d3955f0feaeb4f9295b75cf0cb3af04c3516cec0bd -DIST gamess-20100325.2.tar.gz 12216199 RMD160 852b21ae4f06f81f15f76ce94696b852b963d5c3 SHA1 d301e02a7fbc79b75e1c6c38119a7d21afd1ffba SHA256 781d02c98fa1c93c8fed079aa64601f0fd8f1538ee541944ccf5631cc882d33a -DIST tinker.tar.Z 1038267 RMD160 7231bdbe1785e98890037d654e8d3eab8ac066cf SHA1 05de4825fc2e97d3a898f2776a6494aed02da47a SHA256 d3e06eb13c2c35b01bbbc8dc7bc8c3a32337d9b9e26ff754db1ff0a1cc153db8 -EBUILD gamess-20080411.1.ebuild 6449 RMD160 f4ce142a0e539f7d9d6c6b53cb6365b146184296 SHA1 66ed15b13ace9f16e7a1c4898a6177e929938f7f SHA256 851552f6fc1e7f85d1590850c5718c18e7f2748cd0b0361b0a665be746c30d08 +DIST gamess-20101001.1.tar.gz 16029694 RMD160 8730ac02b1e9f6a9e6c90caf507fc8b65a7bc79f SHA1 3a38b8d96db4195755ad3aabc12d018288a37ce4 SHA256 346ce85cb9580fce770c28a2ba15c43a7258f4af4fbeda1e5ce5330e459e49f1 +DIST tinker.tar.Z 1902051 RMD160 b467fe3231d469309c1d48d29ee15975a3f305c0 SHA1 e1e9fde440de1854a8b49b6ae2259df27e871651 SHA256 7c52454ade7dd81d1b70a7e7722eda3672c644a3ba67ab444824a0212b4a7a8c EBUILD gamess-20090112.1-r1.ebuild 7710 RMD160 995cba9091add3c04f49643745d1afccca168a53 SHA1 dca1ecb30c214c3c8fcf2c082ffbbba7b6670d85 SHA256 56d54f93641fdd2c6d5ce4116fa26925b8298935ac34c6aa180bb86aec3cc1e7 -EBUILD gamess-20090112.1.ebuild 6456 RMD160 f26f2ccab0b5c230da6be09efd017555f6a815be SHA1 3ff4edc79c03d71f457101616b2ace00c4b0c066 SHA256 5674413ba5f411e9a5cde75677387c87fdf62d8f0eb65ddbf7b2e136807ffefa -EBUILD gamess-20090112.3-r1.ebuild 8851 RMD160 3c6d7c66b0bbf2f4cc42d5ed04117bd19b063e3d SHA1 616a0eaccb9b080250524da2d3571ee255cb0d95 SHA256 5446ab8819c515b4d4d0f208985439bc1febe6811e041d1206e5c513ed35e44a -EBUILD gamess-20090112.3.ebuild 8092 RMD160 3ed0193d970f44ee1ad69008f1dbd687bd80db08 SHA1 bd4939fbf4d0752926b3b4c729d6cd0e8204edde SHA256 2bb1b4d791156fc28f562a871ed035eb950e59c182f247778e736bdb79480347 -EBUILD gamess-20100325.2.ebuild 9929 RMD160 29695a64b3c534c5257ab0fec75645cce75c5b1e SHA1 8aeaf690cb92dab6fbfc8794494412b688313624 SHA256 7331e9212b009ddc0d223a30fef6cdaf631b54ba1b6171ad3b1662efa6b133ce -MISC ChangeLog 9050 RMD160 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b/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch deleted file mode 100644 index 38f4b61cb0c1..000000000000 --- a/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch +++ /dev/null @@ -1,367 +0,0 @@ -diff -Naur gamess/comp gamess.new/comp ---- gamess/comp 2008-03-19 19:56:14.000000000 -0400 -+++ gamess.new/comp 2008-10-12 07:39:04.000000000 -0400 -@@ -12,8 +12,8 @@ - # sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=gentoo-target -+#chdir /u1/mike/gamess - # - # ---- and now the script begins... - # -@@ -100,9 +100,7 @@ - # 1st is Fedora Core's, 2nd is ASCI download from ORNL, 3rd is Atlas - # the names of the latter two files on your system might well be - # different from these, edit here and in 'lked' to match your paths. --if (($TARGET == linux32) && (-e /usr/lib/libblas.a)) set BLAS3=true --if (($TARGET == linux32) && (-e /usr/local/bin/libblas-asci.a)) set BLAS3=true --if (($TARGET == linux32) && (-e /usr/local/lib/libatlas.a)) set BLAS3=true -+if ($TARGET == linux32) set BLAS3=true - # For next two, assume that a math library will exist when - # we arrive at the link step: MKL or Atlas or ACML.... - if ($TARGET == linux64) set BLAS3=true -@@ -1112,7 +1110,7 @@ - # The only thing you need to change is the next line. - # Note: you must make the analogous choice in compddi and lked, as well. - # -- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c -+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c - # - switch ($FORTRAN) - # -@@ -1131,7 +1129,7 @@ - # Pentium II fractionally). None of these optimizations are used below. - # - case g77: -- set OPT = '-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3 - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - # -@@ -1167,7 +1165,7 @@ - # -std=legacy suppresses warnings about use of f77 constructs. - # - case gfortran: -- set OPT='-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2 - if (($MODULE == qeigen) || ($MODULE == int2c)) then -@@ -1197,7 +1195,7 @@ - # optimizations in 32 bit mode, as a function of the ifort version. - # - case ifort: -- set OPT = '-O3' -+ set gentoo-OPT = '-O2' - if ($MODULE == delocl) set OPT='-O0' # from Cheol - if ($MODULE == zheev) set OPT='-O0' - set echo -@@ -1344,12 +1342,12 @@ - # Note: you must make the analogous choice in compddi and lked, as well. - # If you wish to use ifort in 64 bit mode, use only target=linux-ia64. - # -- set FORTRAN=gfortran # choose from gfortran, pgf77, pathf90 -+ set FORTRAN=gentoo-g77 # choose from gfortran, pgf77, pathf90 - # - switch ($FORTRAN) - - case gfortran: -- set OPT='-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if (($MODULE == qeigen) || ($MODULE == int2c)) then - mv $MODULE.f $MODULE.junk -diff -Naur gamess/compall gamess.new/compall ---- gamess/compall 2008-04-11 14:47:57.000000000 -0400 -+++ gamess.new/compall 2008-10-12 07:39:04.000000000 -0400 -@@ -13,8 +13,8 @@ - # sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=gentoo-target -+#chdir /u1/mike/gamess - # - # ----- and now the script begins... - # -@@ -139,8 +139,8 @@ - if ($TARGET == axp64) ./comp blas - if ($TARGET == ibm64) ./comp blas - if ($TARGET == ibm-bg) ./comp blas --if ($TARGET == linux32) ./comp blas --if ($TARGET == linux64) ./comp blas -+#if ($TARGET == linux32) ./comp blas -+#if ($TARGET == linux64) ./comp blas - if ($TARGET == linux-ia64) ./comp blas - if ($TARGET == sun32) ./comp blas - if ($TARGET == sun64) ./comp blas -@@ -428,7 +428,7 @@ - # - # optional Nuclear-Electronic Orbital method, using NEO code - # --set NEO=false -+set NEO=true - if ($NEO == true) then - ./comp neo - ./comp neobas -diff -Naur gamess/ddi/compddi gamess.new/ddi/compddi ---- gamess/ddi/compddi 2008-03-05 09:21:30.000000000 -0500 -+++ gamess.new/ddi/compddi 2008-10-12 07:39:04.000000000 -0400 -@@ -15,7 +15,7 @@ - # linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx, - # sgi32,sgi64,sun32,sun64 - # -- set TARGET = ibm64 -+ set TARGET = gentoo-target - - # 2. Choose DDI communication layer, the only legal values are - # sockets,mixed,mpi,shmem,lapi,armci -@@ -537,9 +537,9 @@ - # - if($TARGET == linux32) then - -- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c -+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include" - - switch ($FORTRAN) -@@ -578,12 +578,12 @@ - - # for generic 64 bit Linux, choose one of the following, - # gfortran, pgf77, pathf90 -- if ($TARGET == linux64) set FORTRAN=gfortran -+ if ($TARGET == linux64) set FORTRAN=gentoo-g77 - # - # for linux-ia64, leave the choice set to ifort (do not change!) - if ($TARGET == linux-ia64) set FORTRAN=ifort - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - - if ($TARGET == linux64) then - set CFLAGS = "-DLINUX -m64 -O3 -fstrict-aliasing -I./include" -diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess.new/ddi/tools/ddikick/ddikick.c ---- gamess/ddi/tools/ddikick/ddikick.c 2006-06-05 03:15:09.000000000 -0400 -+++ gamess.new/ddi/tools/ddikick/ddikick.c 2008-10-12 07:39:04.000000000 -0400 -@@ -105,7 +105,7 @@ - remoteshell = argv[++i]; - } else { - if((remoteshell = getenv("DDI_RSH")) == NULL) { -- remoteshell = (char *) strdup("rsh"); -+ remoteshell = (char *) strdup("ssh"); - } - } - -diff -Naur gamess/lked gamess.new/lked ---- gamess/lked 2008-04-11 14:47:43.000000000 -0400 -+++ gamess.new/lked 2008-10-12 07:39:04.000000000 -0400 -@@ -15,8 +15,8 @@ - # sgi32,sgi64,sun32,sun64 - # 2. Choose your GAMESS directory tree. - # --set TARGET=ibm64 --chdir /u1/mike/gamess -+set TARGET=linux32 -+#chdir /u1/mike/gamess - # - # ---- and now the script begins... - # -@@ -299,22 +299,22 @@ - # - if ($TARGET == linux32) then - # -- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c -+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c - # - switch ($FORTRAN) - case g77: - set LDR='g77' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - set LIBRARIES=' ' - breaksw - case gfortran: - set LDR='gfortran' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set LIBRARIES=' ' - breaksw - case ifort: - set LDR='ifort' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - set LIBRARIES='-Vaxlib' - breaksw - case pgf77: -@@ -344,22 +344,22 @@ - # Additional libraries not considered here are 32 bit versions - # of Atlas, MKL, or ACML, they are perfectly reasonable choices. - # -- set BLASLIBRARY=' ' -- set BLAS='blas.o' # turn this off if a math library exists... -+ set BLASLIBRARY=`pkg-config --libs blas` -+ set BLAS='' - # -- if (-e /usr/lib/libblas.a) then -- set BLASLIBRARY="-lblas" -- set BLAS=' ' -- endif -- if (-e /usr/local/bin/libblas-asci.a) then -- set BLASLIBRARY="/usr/local/bin/libblas-asci.a" -- set BLAS=' ' -- endif -- if (-e /usr/local/lib/libatlas.a) then -- set BLASLIBRARY="/usr/local/lib/libf77blas.a" -- set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a" -- set BLAS=' ' -- endif -+# if (-e /usr/lib/libblas.a) then -+# set BLASLIBRARY="-lblas" -+# set BLAS=' ' -+# endif -+# if (-e /usr/local/bin/libblas-asci.a) then -+# set BLASLIBRARY="/usr/local/bin/libblas-asci.a" -+# set BLAS=' ' -+# endif -+# if (-e /usr/local/lib/libatlas.a) then -+# set BLASLIBRARY="/usr/local/lib/libf77blas.a" -+# set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a" -+# set BLAS=' ' -+# endif - # - if ($BLAS == 'blas.o') then - echo " " -diff -Naur gamess/runall gamess.new/runall ---- gamess/runall 2008-03-18 16:18:58.000000000 -0400 -+++ gamess.new/runall 2008-10-12 07:39:04.000000000 -0400 -@@ -10,7 +10,7 @@ - # Edit this file to set the base path to GAMESS, and execute it to be - # sure all the jobs TERMINATED NORMALLY, and got correct numbers too. - # --chdir /u1/mike/gamess -+#chdir /u1/mike/gamess - set VERNO=00 - # - foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \ -diff -Naur gamess/rungms gamess.new/rungms ---- gamess/rungms 2008-03-13 19:56:18.000000000 -0400 -+++ gamess.new/rungms 2008-10-12 07:39:23.000000000 -0400 -@@ -54,7 +54,7 @@ - # of using LoadLeveler via a "llgms" front end in ~/gamess/misc. - # - set TARGET=sockets --set SCR=/scr/$USER -+set SCR=`pwd` - # - set JOB=$1 # name of the input file xxx.inp, give only the xxx part - set VERNO=$2 # revision number of the executable created by 'lked' step -@@ -119,15 +119,15 @@ - # - set echo - # ASCII input files (see explanation above) --setenv ERICFMT ~mike/gamess/ericfmt.dat --setenv MCPPATH ~mike/gamess/mcpdata -+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat -+setenv MCPPATH /usr/share/gamess/mcpdata - setenv EXTBAS /dev/null - setenv NUCBAS /dev/null - # --setenv MAKEFP ~$USER/scr/$JOB.efp --setenv IRCDATA ~$USER/scr/$JOB.irc -+setenv MAKEFP $SCR/$JOB.efp -+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 -@@ -157,8 +157,8 @@ - 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 -@@ -303,7 +303,7 @@ - if (null$4 == null) set ELGNAME=ELGFILE - set echo - setenv AOINTS $SCR/$ELGNAME.F08 -- setenv ELGDOS ~$USER/scr/$JOB.ldos -+ setenv ELGDOS $SCR/$JOB.ldos - setenv ELGDAT $SCR/$ELGNAME.F71 - setenv ELGPAR $SCR/$ELGNAME.F72 - setenv ELGCUT $SCR/$ELGNAME.F74 -@@ -406,7 +406,7 @@ - if ($os == AIX) set GMSPATH=/u1/mike/gamess - if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess - if ($os == HP-UX) set GMSPATH=/zr/mike/gamess -- if ($os == Linux) set GMSPATH=/cu/mike/gamess -+ if ($os == Linux) set GMSPATH=/usr/bin - if ($os == OSF1) set GMSPATH=/in/mike/gamess - if ($os == SunOS) set GMSPATH=/hf/mike/gamess - # special compilation for Sun E450 uSPARC (uname also= SunOS) -@@ -452,33 +452,6 @@ - set HOSTLIST=(`hostname`) - endif - # --# 2. This is an example of how to run on a 4-way SMP enclosure, --# where all CPUs (aka COREs) are inside a -single- NODE. --# The example is repeated for some nodes we use as 2-way's. -- if ($NCPUS > 1) then -- switch (`hostname`) -- case ti.msg.chem.iastate.edu: -- case cd.msg.chem.iastate.edu: -- case zn.msg.chem.iastate.edu: -- case ni.msg.chem.iastate.edu: -- case co.msg.chem.iastate.edu: -- case sc.msg.chem.iastate.edu: -- if ($NCPUS > 4) set NCPUS=4 -- set NNODES=1 -- set HOSTLIST=(`hostname`:cpus=$NCPUS) -- breaksw -- case se.msg.chem.iastate.edu: -- case sb.msg.chem.iastate.edu: -- case br.msg.chem.iastate.edu: -- if ($NCPUS > 2) set NCPUS=2 -- set NNODES=1 -- set HOSTLIST=(`hostname`:cpus=$NCPUS) -- breaksw -- default: -- echo I do not know how to run this node in parallel. -- exit 20 -- endsw -- endif - # - # 3. A phony example, of six uniprocessors (arbitrary names) - # Because they are uniprocessors, we just set NNODES = NCPUS. -diff -Naur gamess/source/zunix.c gamess.new/source/zunix.c ---- gamess/source/zunix.c 2007-05-07 10:44:22.000000000 -0400 -+++ gamess.new/source/zunix.c 2008-10-12 07:39:04.000000000 -0400 -@@ -331,6 +331,7 @@ - #ifdef LINUX32 - - #include <stdlib.h> -+#include <string.h> - int memget_(nwords) int *nwords; - { int nbytes; - nbytes = (*nwords+2)*8; -@@ -412,6 +413,7 @@ - - #include <stdlib.h> - #include <malloc.h> -+#include <string.h> - - #define FORTINT long - diff --git a/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch b/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch deleted file mode 100644 index 3113c1b95e09..000000000000 --- a/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch +++ /dev/null @@ -1,388 +0,0 @@ -diff -urN gamess.orig/comp gamess/comp ---- gamess.orig/comp 2010-05-04 22:11:54.000000000 +0400 -+++ gamess/comp 2010-05-30 03:46:52.000000000 +0400 -@@ -1336,7 +1336,7 @@ - # g77 does not support FORTRAN logical units above 99, or 128 bit math. - # - case g77: -- set OPT = '-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3 - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if (($MODULE == qeigen) || ($MODULE == int2c)) then -@@ -1366,7 +1366,7 @@ - # -std=legacy suppresses warnings about use of f77 constructs. - # - case gfortran: -- set OPT='-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2 - if (($MODULE == qeigen) || ($MODULE == int2c)) then -@@ -1392,7 +1392,7 @@ - # optimizations in 32 bit mode, as a function of the ifort version. - # - case ifort: -- set OPT = '-O3' -+ set gentoo-OPT = '-O2' - if ($MODULE == delocl) set OPT='-O0' # from Cheol - if ($MODULE == zheev) set OPT='-O0' - set echo -@@ -1504,7 +1504,7 @@ - - case gfortran: - # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt -- set OPT='-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == zheev) set OPT='-O0' # defensive compiling - if (($MODULE == qeigen) || ($MODULE == int2c)) then - mv -f $MODULE.f $MODULE.junk -@@ -1533,7 +1533,7 @@ - # -WB means warn but don't fail on out-of-bounds array references - # -ftz flushes underflow results to zero - # -- set OPT = '-O2' -+ set gentoo-OPT = '-O2' - if ($MODULE == guess) set OPT='-O0' # 10.0, exam39 - if ($MODULE == locpol) set OPT='-O1' # 10.0, makefp/gmres - if ($MODULE == morokm) set OPT='-O0' # Jan Fredin -diff -urN gamess.orig/compall gamess/compall ---- gamess.orig/compall 2010-05-11 23:22:04.000000000 +0400 -+++ gamess/compall 2010-05-30 03:46:16.000000000 +0400 -@@ -84,15 +84,14 @@ - endif - endif - if ($TARGET == linux32) set extraflags='-DLINUX32' --if ($TARGET == linux64) then -+if ($TARGET == linux64) then -+ set chip=`uname -m` - # Ubuntu uses the non-standard -m flag, its -p replies "unknown" -- set chip=`uname -p` -- if ($chip == unknown) set chip=`uname -m` -- if ($chip == x86_64) set extraflags='-DLINUX64 -m64' -- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits -+ if ($chip == x86_64) set extraflags='-DLINUX64 -m64' -+ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits - endif - if ($TARGET == mac32) set extraflags='-DLINUX32' --if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' -+if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' - if ($TARGET == necsx) set extraflags='-DNECSX -size_t64' - if ($TARGET == sgi32) set extraflags='-DSGI32 -n32' - if ($TARGET == sgi64) set extraflags='-DSGI64 -64' -diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi ---- gamess.orig/ddi/compddi 2010-05-10 17:34:25.000000000 +0400 -+++ gamess/ddi/compddi 2010-05-30 03:46:16.000000000 +0400 -@@ -640,7 +640,7 @@ - - set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" - set CLIBS = "-lpthread" - -@@ -693,7 +693,7 @@ - set ARCH='-m64' - if (`uname -p` == ia64) set ARCH='' - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" - set CLIBS = "-lpthread" - -diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c ---- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 14:16:12.000000000 +0400 -+++ gamess/ddi/kickoff/ddikick.c 2010-05-30 03:46:16.000000000 +0400 -@@ -105,7 +105,7 @@ - remoteshell = argv[++i]; - } else { - if((remoteshell = getenv("DDI_RSH")) == NULL) { -- remoteshell = (char *) strdup("rsh"); -+ remoteshell = (char *) strdup("ssh"); - } - } - -diff -urN gamess.orig/lked gamess/lked ---- gamess.orig/lked 2010-05-06 22:00:32.000000000 +0400 -+++ gamess/lked 2010-05-30 03:46:16.000000000 +0400 -@@ -61,7 +61,7 @@ - # - # optional Nuclear-Electronic Orbital method, using NEO code - # neostb.o is dummy substitute from the standard GAMESS distribution. --set NEO=false -+set NEO=true - if ($NEO == true) then - set NEOOBJ="neo.o neobas.o neocas.o neoden.o neofci.o" - set NEOOBJ="$NEOOBJ neog2a.o neog2b.o neog2c.o neogrd.o" -@@ -372,17 +372,17 @@ - switch ($GMS_FORTRAN) - case g77: - set LDR='g77' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - set FORTLIBS=' ' - breaksw - case gfortran: - set LDR='gfortran' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set FORTLIBS=' ' - breaksw - case ifort: - set LDR='ifort' -- set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map - set FORTLIBS='-Vaxlib' - breaksw - case pgf77: -@@ -392,7 +392,7 @@ - breaksw - case f2c: - set LDR='gcc' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set FORTLIBS='-lf2c -lm' - breaksw - default: -@@ -441,12 +441,7 @@ - # If the ATLAS comes with static libraries, link to them - # so that only the compile node has to have the libraries. - # Otherwise, attempt a link against shared object libs. -- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then -- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" -- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" -- else -- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" -- endif -+ set MATHLIBS=`pkg-config --libs blas` - set BLAS=' ' - breaksw - -@@ -480,12 +475,12 @@ - switch ($GMS_FORTRAN) - case gfortran: - set LDR='gfortran' -- set LDOPTS=' ' -+ set gentoo-LDOPTS=' ' - set FORTLIBS=' ' - breaksw - case ifort: - set LDR='ifort' -- set LDOPTS='-i8' # -Wl,-M generates a load map -+ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map - # this auxiliary library seems to have disappeared in ifort 10 - set FORTLIBS=' ' - if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib' -@@ -551,12 +546,7 @@ - # If the ATLAS comes with static libraries, link to them - # so that only the compile node has to have the libraries. - # Otherwise, attempt a link against shared object libs. -- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then -- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" -- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" -- else -- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" -- endif -+ set MATHLIBS=`pkg-config --libs blas` - set BLAS=' ' - breaksw - -diff -urN gamess.orig/runall gamess/runall ---- gamess.orig/runall 2009-02-28 02:57:18.000000000 +0300 -+++ gamess/runall 2010-05-30 03:46:16.000000000 +0400 -@@ -10,7 +10,6 @@ - # - # Only the following two lines need to be customized: - # --chdir /u1/mike/gamess - set VERNO=00 - # - # Loop over all Ntest jobs supplied with GAMESS -@@ -27,7 +26,7 @@ - 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 - @ i++ - end -diff -urN gamess.orig/rungms gamess/rungms ---- gamess.orig/rungms 2010-05-06 23:08:56.000000000 +0400 -+++ gamess/rungms 2010-05-30 03:46:16.000000000 +0400 -@@ -55,7 +55,7 @@ - # one for LoadLeveler "ll-gms" on the IBM SP line. - # - 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=$2 # revision number of the executable created by 'lked' step -@@ -122,17 +122,17 @@ - # - set echo - # ASCII input files (see explanation above) --setenv ERICFMT ~mike/gamess/ericfmt.dat --setenv MCPPATH ~mike/gamess/mcpdata -+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat -+setenv MCPPATH /usr/share/gamess/mcpdata - setenv EXTBAS /dev/null - setenv NUCBAS /dev/null - # --setenv MAKEFP ~$USER/scr/$JOB.efp --setenv GAMMA ~$USER/scr/$JOB.gamma --setenv TRAJECT ~$USER/scr/$JOB.trj --setenv RESTART ~$USER/scr/$JOB.rst -+setenv MAKEFP $SCR/$JOB.efp -+setenv GAMMA $SCR/$JOB.gamma -+setenv TRAJECT $SCR/$JOB.trj -+setenv RESTART $SCR/$JOB.rst - 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 -@@ -311,7 +311,7 @@ - if (null$4 == null) set ELGNAME=ELGFILE - set echo - setenv AOINTS $SCR/$ELGNAME.F08 -- setenv ELGDOS ~$USER/scr/$JOB.ldos -+ setenv ELGDOS $SCR/$JOB.ldos - setenv ELGDAT $SCR/$ELGNAME.F71 - setenv ELGPAR $SCR/$ELGNAME.F72 - setenv ELGCUT $SCR/$ELGNAME.F74 -@@ -439,7 +439,7 @@ - if ($os == AIX) set GMSPATH=/u1/mike/gamess - if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess - if ($os == HP-UX) set GMSPATH=/zr/mike/gamess -- if ($os == Linux) set GMSPATH=/cu/mike/gamess -+ if ($os == Linux) set GMSPATH=/usr/bin - if ($os == OSF1) set GMSPATH=/in/mike/gamess - if ($os == SunOS) set GMSPATH=/hf/mike/gamess - # special compilation for Sun E450 uSPARC (uname also= SunOS) -@@ -485,67 +485,6 @@ - set NNODES=1 - set HOSTLIST=(`hostname`) - endif --# --# 2. This is an example of how to run on a 4-way SMP enclosure, --# where all CPUs (aka COREs) are inside a -single- NODE. --# The example is repeated for some nodes we use as 2-way's. -- if ($NCPUS > 1) then -- switch (`hostname`) -- case ti.msg.chem.iastate.edu: -- case cd.msg.chem.iastate.edu: -- case zn.msg.chem.iastate.edu: -- case ni.msg.chem.iastate.edu: -- case co.msg.chem.iastate.edu: -- case pb.msg.chem.iastate.edu: -- case bi.msg.chem.iastate.edu: -- case po.msg.chem.iastate.edu: -- case at.msg.chem.iastate.edu: -- case sc.msg.chem.iastate.edu: -- if ($NCPUS > 4) set NCPUS=4 -- set NNODES=1 -- set HOSTLIST=(`hostname`:cpus=$NCPUS) -- breaksw -- case se.msg.chem.iastate.edu: -- case sb.msg.chem.iastate.edu: -- case br.msg.chem.iastate.edu: -- if ($NCPUS > 2) set NCPUS=2 -- set NNODES=1 -- set HOSTLIST=(`hostname`:cpus=$NCPUS) -- breaksw -- default: -- echo I do not know how to run this node in parallel. -- exit 20 -- endsw -- endif --# --# 3. A phony example, of six uniprocessors (arbitrary names) --# Because they are uniprocessors, we just set NNODES = NCPUS. --# Since their names never change, we just can just specify them. --# Note that we can use a short name like 'bb' if and only if --# system name resolution can map them onto the true host names. -- if (`hostname` == aa.msg.chem.iastate.edu) then -- set NNODES=$NCPUS -- set HOSTLIST=(aa bb cc dd ee ff) -- endif --# --# 4. An example of 16 uniprocessor boxes in a Beowulf-type cluster. --# Because they are uniprocessors, we just set NNODES = NCPUS. --# Their host names fall into the pattern fly1 to fly16, --# which we can turn into a HOSTLIST with a small loop. -- if (`hostname` == fly1.fi.ameslab.gov) then -- set NNODES=$NCPUS -- set HOSTLIST=() -- set nmax=$NCPUS -- if ($nmax > 16) set nmax=16 -- @ CPU=1 -- while ($CPU <= $nmax) -- set HOSTLIST=($HOSTLIST fly$CPU) -- @ CPU++ -- end -- unset $CPU -- endif --# --# 5. Scalable Computing Lab's clusters running PBS batch queues. - # Here the task is to manipulate the dynamically assigned host - # names into the HOSTLIST string for the kickoff program, - # and to request the host name of the fast network adapters. -@@ -554,8 +493,6 @@ - # - # The IBM cluster has two Gigabit adapters in each 4-way SMP, - # while the AXP cluster is based on a Myrinet network. -- if (`uname` == AIX) set NETEXT=".gig,.gig2" -- if (`uname` == Linux) set NETEXT=".myri" - # - # repeated host names in the PBS host file indicate being assigned - # CPUs in the same SMP enclosure, which we must count up correctly. -@@ -586,12 +523,11 @@ - @ NNODES = 1 - @ NSMPCPU = 1 - set spacer1=":cpus=" -- set spacer2=":netext=" - while($IPROC <= $nmax) - set MYPROC=`sed -n -e "$IPROC p" $PBS_NODEFILE` - set MYPROC=`echo $MYPROC | awk '{split($0,a,"."); print a[1]}'` - if($MYPROC != $MYNODE) then -- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) -+ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) - set MYNODE=$MYPROC - @ NSMPCPU = 0 - @ NNODES++ -@@ -599,13 +535,13 @@ - @ IPROC++ - @ NSMPCPU++ - end -- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) -+ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) - endif - # - # we have now finished setting up a correct HOSTLIST. - # uncomment the next two if you are doing script debugging. --#--echo "The generated host list is" --#--echo $HOSTLIST -+ echo "The generated host list is" -+ echo $HOSTLIST - # - - # -diff -urN gamess.orig/tools/checktst/checktst gamess/tools/checktst/checktst ---- gamess.orig/tools/checktst/checktst 2008-12-30 18:33:09.000000000 +0300 -+++ gamess/tools/checktst/checktst 2010-05-30 03:46:16.000000000 +0400 -@@ -3,11 +3,6 @@ - # Compare the results of GAMESS sample jobs to pre-stored correct values. - # This script can be executed from any directory with write permissions. - # Written by D. G. Fedorov, AIST, July 20, 2004. --# --# Only the path name in the very next line needs to be customized. --# --set GMSPATH=~/gamess -- - # The Ntest outputs are assumed to be named exam01.log, exam02.log, ... - # but the user will be allowed to specify the directory containing them. - # diff --git a/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch new file mode 100644 index 000000000000..8b2a0899b1b5 --- /dev/null +++ b/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch @@ -0,0 +1,1718 @@ +diff -urN gamess.orig/comp gamess/comp +--- gamess.orig/comp 2010-08-05 19:04:54.000000000 +0400 ++++ gamess/comp 2010-12-07 20:29:13.000000000 +0300 +@@ -1390,7 +1390,7 @@ + # g77 does not support FORTRAN logical units above 99, or 128 bit math. + # + case g77: +- set OPT = '-O2' ++ set gentoo-OPT = '-O2' + if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3 + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + if (($MODULE == qeigen) || ($MODULE == int2c)) then +@@ -1420,7 +1420,7 @@ + # -std=legacy suppresses warnings about use of f77 constructs. + # + case gfortran: +- set OPT='-O2' ++ set gentoo-OPT = '-O2' + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2 + if (($MODULE == qeigen) || ($MODULE == int2c)) then +@@ -1446,7 +1446,7 @@ + # optimizations in 32 bit mode, as a function of the ifort version. + # + case ifort: +- set OPT = '-O3' ++ set gentoo-OPT = '-O2' + if ($MODULE == delocl) set OPT='-O0' # from Cheol + if ($MODULE == zheev) set OPT='-O0' + set echo +@@ -1558,7 +1558,7 @@ + case gfortran: + # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt + # -fno-automatic forces static storage of all local variables +- set OPT='-O2' ++ set gentoo-OPT = '-O2' + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + if (($MODULE == qeigen) || ($MODULE == int2c)) then + mv -f $MODULE.f $MODULE.junk +@@ -1587,7 +1587,7 @@ + # -WB means warn but don't fail on out-of-bounds array references + # -ftz flushes underflow results to zero + # +- set OPT = '-O2' ++ set gentoo-OPT = '-O2' + if ($MODULE == guess) set OPT='-O0' # 10.0, exam39 + if ($MODULE == locpol) set OPT='-O1' # 10.0, makefp/gmres + if ($MODULE == morokm) set OPT='-O0' # Jan Fredin +diff -urN gamess.orig/compall gamess/compall +--- gamess.orig/compall 2010-10-01 19:37:31.000000000 +0400 ++++ gamess/compall 2010-12-07 20:21:55.000000000 +0300 +@@ -84,15 +84,14 @@ + endif + endif + if ($TARGET == linux32) set extraflags='-DLINUX32' +-if ($TARGET == linux64) then ++if ($TARGET == linux64) then ++ set chip=`uname -m` + # Ubuntu uses the non-standard -m flag, its -p replies "unknown" +- set chip=`uname -p` +- if ($chip == unknown) set chip=`uname -m` +- if ($chip == x86_64) set extraflags='-DLINUX64 -m64' +- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits ++ if ($chip == x86_64) set extraflags='-DLINUX64 -m64' ++ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits + endif + if ($TARGET == mac32) set extraflags='-DLINUX32' +-if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' ++if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' + if ($TARGET == necsx) set extraflags='-DNECSX -size_t64' + if ($TARGET == sgi32) set extraflags='-DSGI32 -n32' + if ($TARGET == sgi64) set extraflags='-DSGI64 -64' +diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi +--- gamess.orig/ddi/compddi 2010-06-24 02:35:20.000000000 +0400 ++++ gamess/ddi/compddi 2010-12-07 20:21:55.000000000 +0300 +@@ -628,7 +628,7 @@ + + set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c + +- set CC = 'gcc' ++ set gentoo-CC = 'gcc' + set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" + set CLIBS = "-lpthread" + +@@ -681,7 +681,7 @@ + set ARCH='-m64' + if (`uname -p` == ia64) set ARCH='' + +- set CC = 'gcc' ++ set gentoo-CC = 'gcc' + set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" + set CLIBS = "-lpthread" + +diff -urN gamess.orig/ddi/compddi.orig gamess/ddi/compddi.orig +--- gamess.orig/ddi/compddi.orig 1970-01-01 03:00:00.000000000 +0300 ++++ gamess/ddi/compddi.orig 2010-06-24 02:35:20.000000000 +0400 +@@ -0,0 +1,1313 @@ ++#!/bin/csh ++# ++# 23 Jun 10 - script to compile the Distributed Data Interface (DDI) ++# ++# This produces a library 'libddi.a' which GAMESS links against, ++# and perhaps, a process kickoff program called 'ddikick.x' and ++# perhaps a test program 'ddi_test.x'. ++# ++if (-e install.info) then ++ source install.info ++else if (-e ../install.info) then ++ source ../install.info ++else ++ echo "Please run 'config' first, to set up GAMESS compiling information" ++ exit 4 ++endif ++# ++# the configuration file read just above provides the next two variables, ++# and several other GMS_XXX values that will be used further down. ++# ++set TARGET=$GMS_TARGET ++chdir $GMS_PATH/ddi ++# ++# The following "numbers" make decisions based on 'config' values, ++# such as the machine target, and communication layer. ++# A human might want to review some of these selections, but if you ++# don't understand something, leave it alone. ++# ++# 1. Choose DDI communication layer, the only legal values are ++# sockets,mixed,mpi,shmem,lapi,armci ++# Please note that the correct choice is very often "sockets"! ++# ++# Use 'sockets' if a TCP/IP stack is available. ++# Choosing 'sockets' will produce a process kickoff ++# program 'ddikick.x', as well as the DDI library. ++# Every Unix has TCP/IP for its Ethernet, and "sockets" ++# is an highly rational choice for Ethernet clusters. ++# Use 'mixed' or 'mpi' for MPI-based high performance networks. ++# 'mixed' uses almost entirely MPI-1 calls, but uses a few ++# TCP/IP sockets to avoid some of MPI's polling, often ++# resulting in better wall clock times than 100% MPI. ++# 'mpi' runs use 100% MPI-1 calls, but this often bogs down ++# in polling, and can be much slower than 'mixed'. ++# Read about MPI in ~/gamess/ddi/readme.ddi ++# before choosing either 'mixed' or 'mpi'. ++# Use 'lapi' only on the IBM SP platform. ++# Use 'armci' for the IBM Blue Gene/L platform. ++# Use 'mpi' for the IBM Blue Gene/P platform. ++# Use 'mpi' for the Cray XT series. ++# Use 'mpi' for the SGI Altix or ICE, with its 'mpt' MPI library. ++# Use 'shmem' for the Cray X1 or X2 vector systems. ++# Use 'shmem' for the SGI Origin. ++# ++# Clusters should use TCP/IP sockets on networks up to and including GE, ++# but probably should use 'mpi' or 'mixed' on networks like Infiniband. ++# ++# As of April 2010, 'config' usually sets GMS_DDI_COMM to 'sockets'. ++# However, target 'linux64' may set GMS_DDI_COMM to 'mpi', ++# along with collecting information about which flavor of mpi, where ++# it is located, and so forth. ++# Thus IB clusters, presuming they do not select openMPI, should work. ++# ++set COMM = $GMS_DDI_COMM ++# ++# high end machines are just hardwired as follows. Don't change them. ++# ++if ($TARGET != ibm-bg) set GMS_BG_MODEL=" " ++if ($TARGET != ibm-bg) set GMS_ARMCI_PATH=" " ++# ++if ($TARGET == cray-xt) set COMM=mpi ++if (($TARGET == ibm-bg) && ($GMS_BG_MODEL == L)) set COMM=armci ++if (($TARGET == ibm-bg) && ($GMS_BG_MODEL == P)) set COMM=mpi ++if ($TARGET == ibm64-sp) set COMM=lapi ++if ($TARGET == cray-x1) set COMM=shmem ++if ($TARGET == sgi64) set COMM=shmem ++ ++# 2. DDI node sizes ++# a. Maximum number of processors (cores) in your SMP enclosures ++# b. Maximum number of nodes (number of physical SMP enclosures) ++# It is OK if these values are a little larger than your system, ++# but a serious error if they are smaller! ++# ++set MAXCPUS = 8 ++set MAXNODES = 128 ++# ++if ($TARGET == cray-xt) then ++ set MAXCPUS=8 ++ set MAXNODES=1024 # bump one or both of these to match your XT ++endif ++ ++if ($TARGET == ibm-bg) then ++ if ($GMS_BG_MODEL == L) then ++ set MAXCPUS=2 ++ set MAXNODES=1024 # bump to match your BG/L ++ endif ++ if ($GMS_BG_MODEL == P) then ++ set MAXCPUS=4 ++ set MAXNODES=4096 # bump to match your BG/P ++ endif ++endif ++ ++# 3. Use System V-style shared-memory ++# Please see the file readme.ddi for checking and changing ++# System V shared memory/IPC limits for your particular OS. ++# Turn System V memory off if: ++# 1) if you are unable to adjust system limits to higher values, ++# which requires cooperation from the 'root' account. ++# 2) on some systems with micro-kernels, SysV may be taboo. ++# 3) if SysV is just missing, e.g. in Cygwin under Windows. ++# ++set SYSV = true ++if ($TARGET == ibm-bg) set SYSV=false ++if ($COMM == armci) set SYSV=false ++if ($TARGET == win32) set SYSV=false ++if ($TARGET == win64) set SYSV=false ++ ++# 5. If you are unable to compile the new DDI source code, in case ++# your operating system is very old (e.g. > 10 years) you might ++# choose to compile the original version of DDI by picking 'old'. ++# The execution script 'rungms' will need to use the old syntax ++# for ddikick.x, see 'readme.ddi' and inside that script. ++# ++set DDI_SOURCE=new ++ ++# 6. If using MPI, select the path to the include file mpi.h ++# This part is for Linux clusters, where there are many different ++# MPI libraries, and they may be installed almost anywhere. ++# ++# For example, Intel MPI version 3.2 installed at the default ++# place would want to define something like ++# set MPI_INCLUDE_PATH = '/opt/intel/impi/3.2/include64' ++# Other scripting changes related to compiling and linking for ++# an MPI library are the "fge hack" in 'comp', and setting up ++# the message libraries in 'lked'. ++# Execution of GAMESS over MPI is left up to the user's ability ++# to modify 'rungms', based on the information about each MPI ++# contained in 'readme.ddi'! ++# ++set MPI_INCLUDE_PATH = '' ++# ++# big iron knows where its MPI is going to be found, below. ++if ($TARGET == ibm-bg) goto skip_mpi_setup ++if ($TARGET == cray-xt) goto skip_mpi_setup ++# ++# This is the end of the user selectable "numbered" options! ++# ++# ++# ------------------------------------------------------------------------- # ++# Troubleshooting -- If you should run into any errors while compiling, ++# check the following lists of common failures. ++# ++# 1) socklen_t is not defined. Uncomment the following line. ++# set SOCKLEN_T = "-Dsocklen_t=int" ++# ++# 2) turn on debugging output. set DEBUG_LEVEL to the level of debugging. ++# 0 ==> Debugging (e.g. arg checking) compiled in, but no extra output. ++# Note that 0 selects more debugging than the normal compilation. ++# 1 ==> Minimum debugging output. ++# 5 ==> Standard debugging output. ++# 10 ==> Significantly more output. ++# 15 ==> Even more ... probably best to avoid this one. ++# One can also call DDI_DEBUG(level) to set the desired level ++# around a troublesome piece of code. ++# Uncomment the following line to enable more argument checking: ++# ++# set DEBUG_LEVEL=0 ++# ++# 3) If you want debugging output from only a particular CPU. ++# set DEBUG_CPU=RANK ++# set DEBUG_CPU=0 ++# ++# 4) To make all point to point send/recv messages fully synchronous, ++# add the flag "-DSOC_SYNC" somewhere below, if TCP/IP, of course. ++# ++# ------------------------------------------------------------------------- # ++ ++# ------------------------------------------------------------------------- # ++# Here is an index of the options that can be defined to the C compiler ++# ++# -DDDI_SOC -- use sockets; requires ddikick if mpi is not used. ++# -DDDI_MPI -- use MPI; must be kicked off with MPI kickoff; ++# assumes 1:1 mapping of compute processes and data servers ++# -DDDI_LAPI -- use LAPI for distributed data operations; kickoff using ++# the poe command; NO data servers ++# -DUSE_SYSV -- make use of System V shared-memory ++# ++# -DMACHINE -- defines the target architecture ++# -D_32_BIT -- specifies a 32-bit machine (64-bit default) ++# -DINT_SIZE=(int,long) -- defines the size of a FORTRAN integer ++# -D_UNDERSCORES=(0,1,2) -- number of underscores on a FORTRAN object ++# -DF77_UPPERCASE -- use UPPERCASE names for FORTRAN objects ++# ++# ------------------------------------------------------------------------- # ++ ++ ++echo " Building the Distributed Data Interface library" ++echo " started at `date`" ++echo " " ++if ($DDI_SOURCE == new) then ++ echo "Compiling for machine type $TARGET," ++ echo "using communication model $COMM," ++ echo "System V shared memory option set $SYSV," ++ echo "with maxima of $MAXCPUS processors/node and $MAXNODES nodes." ++else ++ echo "Note, using DDI version 1 source code, for machine $TARGET." ++endif ++echo " " ++echo "This compilation should produce the DDI library libddi.a" ++# ++if ($COMM == sockets) \ ++echo "This compilation should also produce the kick-off program ddikick.x" ++# ++echo " " ++# ++if (($GMS_DDI_COMM == mpi) || ($GMS_DDI_COMM == mixed)) then ++ switch ($GMS_MPI_LIB) ++ case impi: ++ set MPI_INCLUDE_PATH = "$GMS_MPI_PATH/include64" ++ breaksw ++ case mpich2: ++ case mvapich2: ++ case myrinet: ++ case openmpi: ++ case mpt: ++ set MPI_INCLUDE_PATH = "$GMS_MPI_PATH/include" ++ breaksw ++# MicroSoft MPI uses a compiler flag, set below, not a pathname ++ case msmpi: ++ if($GMS_FORTRAN == pgf77) set MPI_INCLUDE_PATH = " " ++ goto skip_mpi_setup ++ breaksw ++ default: ++ echo "unknown MPI software requested" ++ exit 4 ++ breaksw ++ endsw ++# Double check that a valid path to MPI was provided. ++# Checking omitted in comp/lked as probably compddi will be run 1st. ++ if (-e $MPI_INCLUDE_PATH/mpi.h) then ++ echo "The MPI-1 software library to be used is $GMS_MPI_LIB," ++ echo "with the include file 'mpi.h' at $MPI_INCLUDE_PATH" ++ else ++ echo "Something is wrong with your MPI definitions in 'config'," ++ echo "since there is no such file $MPI_INCLUDE_PATH/mpi.h" ++ exit 4 ++ endif ++endif ++# ++skip_mpi_setup: ++ ++echo " " ++ ++# ------------- set options forced by the choices made above ------------- # ++ ++# --------------------- # ++# Communication Options # ++# --------------------- # ++ if($COMM == sockets) then ++ set DDI_COMM = '-DDDI_SOC' ++ endif ++ ++ if($COMM == mixed) then ++ set DDI_COMM = '-DDDI_MPI -DDDI_SOC' ++ endif ++ ++ if($COMM == mpi) then ++ set DDI_COMM = '-DDDI_MPI' ++ endif ++ ++ if($COMM == lapi) then ++ set DDI_COMM = '-DDDI_MPI -DDDI_LAPI' ++ endif ++ ++ if($COMM == shmem) then ++ set DDI_COMM = ' ' ++ endif ++ ++ if($COMM == armci) then ++ set DDI_COMM = "-DDDI_MPI -DDDI_ARMCI" ++ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBPUT" ++ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBGET" ++ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBACC" ++ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_WAIT" ++ endif ++ ++# remember, the L is using ARMCI, with all the flags just above ++ if ($TARGET == ibm-bg) then ++ if ($GMS_BG_MODEL == L) set DDI_COMM = "-DDDI_BGL $DDI_COMM" ++ if ($GMS_BG_MODEL == P) set DDI_COMM = "-DDDI_BGP $DDI_COMM" ++ endif ++ ++ ++# ---------------------- # ++# System V Shared-Memory # ++# ---------------------- # ++ if($SYSV == true) set DDI_COMM = "$DDI_COMM -DUSE_SYSV" ++ ++ ++# --------------------- # ++# Troubleshooting Flags # ++# --------------------- # ++ set DDI_OPTS = "$DDI_COMM" ++ set DDI_OPTS = "$DDI_OPTS -DMAX_SMP_PROCS=$MAXCPUS -DMAX_NODES=$MAXNODES" ++ ++# 1) socklen_t ++ if($?SOCKLEN_T == 0) set SOCKLEN_T = " " ++ set DDI_OPTS = "$DDI_OPTS $SOCKLEN_T" ++ ++# 2) debugging options ++ if($?DEBUG_LEVEL == 0) then ++ set DEBUG_LEVEL = "" ++ else ++ set DEBUG_LEVEL = "-DDDI_DEBUG=$DEBUG_LEVEL" ++ endif ++ set DDI_OPTS = "$DDI_OPTS $DEBUG_LEVEL" ++ ++# 3) debugging a particular cpu ++ if($?DEBUG_CPU == 0) then ++ set DEBUG_CPU = "" ++ else ++ set DEBUG_CPU = "-DDDI_DEBUG_CPU=$DEBUG_CPU" ++ endif ++ set DDI_OPTS = "$DDI_OPTS $DEBUG_CPU" ++ ++ ++# ------------- start of machine specific option selection -------------- # ++ ++ unset CFLAGS ++ ++# ------------ # ++# Compaq Tru64 # ++# ------------ # ++# Notes: ++# AXP systems may be labeled Digital, Compaq, or HP depending on age. ++# Similarly the O/S has various names, including OSF/1, Digital Unix. ++# This target is used for all such systems, and works for Linux too. ++# ++# Old C compilers ("cc -V | more -5") such as 5.6 require that you ++# add -Dsocklen_t=int to CFLAGS below, while newer versions such ++# as 5.9, 6.1, ... have the new data type socklen_t present. ++# ++ if($TARGET == axp64) then ++ ++ set UNAME = `uname` ++ set CC = 'cc' ++ if($UNAME == Linux) set CC = 'ccc' ++ set NumUS=1 ++ if($UNAME == Linux) set NumUS=2 ++ ++ set CFLAGS = "-DCOMPAQ -O4 -ansi_alias -std -I./" ++ set CLIBS = "-lpthread" ++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=$NumUS" ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = ' ' ++ ++ set FORTRAN = 'f77' ++ if($UNAME == Linux) set FORTRAN = 'fort' ++ set FORT_FLAGS = '-i8 -v ' ++ set FORT_LIBS = '' ++ ++ endif ++ ++ ++# ------- # ++# Cray X1 # ++# ------- # ++# this machine based on an antiquated SHMEM interface, ++# creating serious doubt that this is a working machine. ++ if($TARGET == cray-x1) then ++ set RANLIB_FLAGS = ' ' ++ echo "Compiling: ddit3e.o for use on the Cray X1" ++ set echo ++ #---ftn -O2 -Ossp,aggress -xomp -dp -sdefault64 -c -V shmem/ddit3e.f ++ ../comp ddit3e ++ unset echo ++ ++ if(-e ddit3e.o) then ++ ar cr libddi.a ddit3e.o ++ rm -f ddit3e.o ++ echo "Finished compiling: ddit3e.o" ++ goto finishOK ++ else ++ echo "Error compiling: ddit3e.o" ++ exit 4 ++ endif ++ ++ set FORTRAN = 'ftn' ++ set FORT_FLAGS = '-O2 -V -xomp -dp -sdefault64 -Ossp' ++ set FORT_LIBS = '' ++ endif ++ ++ ++# ------- # ++# Cray XT # ++# ------- # ++if ($TARGET == cray-xt) then ++ echo "---------------" ++ echo "Loaded modules:" ++ echo "---------------" ++ module list ++ ++# two choices not included in the configuration step ++# These must match 'comp' and 'lked', and loaded software modules. ++# valid choices: gnu (Ran's choice), pathscale, intel, cray, pgi ++ set GMS_XT_COMP = 'pgi' ++# valid choices: i7, barcelona, shanghai, or blank ++ set GMS_XT_ARCH = ' ' ++ ++ set CC='cc' ++ set CFLAGS='-DLINUX64 -DCRAY_MPI -DUSE_MPI_BARRIER -I./' ++ ++ switch ($GMS_XT_COMP) ++ case pgi: ++ set CFLAGS="$CFLAGS -O3 -mcmodel=medium -fastsse -Mfpmisalign" ++ breaksw ++ case pathscale: ++ set CFLAGS="$CFLAGS -O3 -m64 -fstrict-aliasing" ++ breaksw ++ case gnu: ++ set CFLAGS="$CFLAGS -O3 -m64 -fstrict-aliasing" ++ breaksw ++ case intel: ++ case cray: ++ default: ++ set CFLAGS="$CFLAGS -O3" ++ breaksw ++ endsw ++ ++ switch ($GMS_XT_ARCH) ++ case barcelona: ++ set CFLAGS = "$CFLAGS -tp barcelona-64 -Mfpmisalign" ++ breaksw ++ case shanghai: ++ set CFLAGS = "$CFLAGS -tp shanghai-64 -Mfpmisalign" ++ breaksw ++ case i7: ++ set CFLAGS = "$CFLAGS -tp x64" ++ breaksw ++ default: ++ breaksw ++ endsw ++ ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = ' ' ++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=1" ++endif ++ ++# ------------------- # ++# Fujitsu Prime Power # ++# ------------------- # ++ if($TARGET == fuji-pp32) then ++ set CC = 'fcc' ++ set CFLAGS='-DSUN32 -O -I./' ++ set CLIBS='-lpthread -lsocket -lnsl' ++ set F77_OPTS='-DINT_SIZE=int -D_UNDERSCORES=1' ++ set AR_FLAGS = '-cr' ++ set RANLIB_FLAGS = '-c' ++ ++ set FORTRAN = 'f90' ++ set FORT_FLAGS = '-KV8PLUS -fs' ++ set FORT_LIBS = '-SSL2' ++ endif ++ ++ if($TARGET == fuji-pp64) then ++ set CC = 'fcc' ++ set CFLAGS='-KV9 -DSUN64 -O -I./' ++ set CLIBS='-KV9 -lsocket -lnsl -lpthread' ++ set F77_OPTS='-DINT_SIZE=long -D_UNDERSCORES=1' ++ set AR_FLAGS = '-cr' ++ set RANLIB_FLAGS = '-c' ++ ++ set FORTRAN = 'f90' ++ set FORT_FLAGS = '-KV9 -fs -CcdII8' ++ set FORT_LIBS = '-SSL2' ++ endif ++ ++ ++# ----- # ++# HP-UX # ++# ----- # ++ if($TARGET == hpux32) then ++ set CC = 'cc' ++ set CFLAGS = '-DHPUX32 +O3 +DD32 -D_32_BIT +O3 -I./' ++ set CLIBS = '-lpthread' ++ ++ set F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=0' ++ ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = '-c' ++ ++ set FORTRAN = 'f90' ++ set FORT_FLAGS = '+O2 +Ofastaccess +noppu' ++ set FORT_LIBS = '-ldld +U77' ++ endif ++ ++# see the note in readme.ddi if you have trouble compiling with ++# the socklen_t redefinition (this may occur on PA-RISC systems). ++ if($TARGET == hpux64) then ++ set CC = 'cc' ++ set CFLAGS = '-DHPUX64 +O3 +DD64 -D_REENTRANT -Dsocklen_t=int -I./' ++ set CLIBS = '-lpthread' ++ ++ set F77_OPTS = '-DINT_SIZE=long -D_UNDERSCORES=0' ++ ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = ' ' ++ ++ set FORTRAN = 'f90' ++ set FORT_FLAGS = '+DD64 +O2 +i8 +noppu' ++ set FORT_LIBS = '-ldld +U77' ++ endif ++ ++ ++# ---------- # ++# IBM 32-bit # ++# ---------- # ++ if($TARGET == ibm32) then ++ set CC = 'xlc_r' ++ set CFLAGS = "-DIBM32 -D_32_BIT -O3" ++ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto" ++ set CFLAGS = "$CFLAGS -qtune=auto -qstrict -I./" ++ set CLIBS = "-lpthread" ++ ++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=0" ++ ++ set AR_FLAGS = '-r -s -X 32' ++ set RANLIB_FLAGS = ' ' ++ ++ set FORTRAN = 'xlf' ++ set FORT_FLAGS = '-O2 -qarch=com -qflag=W:W -qhalt=W -qnosave' ++ set FORT_LIBS = '' ++ endif ++ ++ ++# ---------- # ++# IBM 64-bit # ++# ---------- # ++ if($TARGET == ibm64 || $TARGET == ibm64-sp) then ++ if (`uname` == AIX) then ++ set CC = 'xlc_r' ++ if($TARGET == ibm64-sp) set CC = 'mpcc_r' ++ set CFLAGS = "-O3 -q64 -DIBM64" ++ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto" ++ set CFLAGS = "$CFLAGS -qtune=auto -qstrict -I./" ++ set AR_FLAGS = '-r -s -X 64' ++ else ++ set CC = 'gcc' ++ set CFLAGS = '-O2 -m64 -DIBM64 -I./' ++ set AR_FLAGS = 'cr' ++ endif ++ ++ set CLIBS = "-lpthread" ++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=0" ++ set RANLIB_FLAGS = ' ' ++ ++ set FORTRAN = 'xlf' ++ if(`uname` == AIX) then ++ set FORT_FLAGS = '-q64 -qintsize=8' ++ set FORT_LIBS = ' ' ++ else ++ set FORT_FLAGS = '-q64 -qintsize=8' ++ set FORT_LIBS = '-lxlf90_r' ++ endif ++ if($TARGET == ibm64-sp) then ++ set FORTRAN = 'mpxlf_r' ++ set FORT_FLAGS = '-O2 -q64 -qintsize=8 -qarch=pwr3 -qtune=pwr3 -qspillsize=1500 -qflag=W:W -qhalt=W -qnosave' ++ set FORT_LIBS = '-llapi_r' ++ endif ++ endif ++ ++ ++# ------------- # ++# IBM Blue Gene # ++# ------------- # ++# IBM seems to put the compilers on the path, but not ar, ++# so the full path to that is given to it. ++# ++# Note: if ARMCI is installed, DDI can be run using ARMCI as a ++# one-sided library, without data servers. Installation of ++# ARMCI must have been performed already, you may need to check ++# the path name below for its include files. ++# ++# This machine can run over MPI-1 with data servers (COMM=mpi), ++# if your Blue Gene does not have AMRCI installed. ++# ++# This is a limited memory machine, so request a smaller buffer ++# for global sum than the default. ++# ++ if ($TARGET == ibm-bg) then ++ set CFLAGS = "-O3 -DIBMBG -D_32_BIT -DDDI_BUFFER_SIZE=1048576" ++ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto" ++ set CFLAGS = "$CFLAGS -qstrict -I./" ++ ++# the old model uses ARMCI and the system's MPI ++ if ($GMS_BG_MODEL == L) then ++ set CC = 'blrts_xlc' ++ set CFLAGS = "$CFLAGS -I/bgl/BlueLight/ppcfloor/bglsys/include" ++ set CFLAGS = "$CFLAGS -I$GMS_ARMCI_PATH/src" ++ set AR="/bgl/BlueLight/ppcfloor/blrts-gnu/bin/powerpc-bgl-blrts-gnu-ar" ++ endif ++# The new model uses MPI only ++ if ($GMS_BG_MODEL == P) then ++ set CC = 'bgxlc_r' ++ set CFLAGS = "$CFLAGS -I/bgsys/drivers/ppcfloor/comm/include" ++ set CFLAGS = "$CFLAGS -I/bgsys/drivers/ppcfloor/arch/include" ++ set AR="ar" ++ endif ++ ++ set CLIBS = "" ++ ++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=0" ++ ++ set AR_FLAGS = '-cr' ++ set RANLIB_FLAGS = ' ' ++ ++ set FORTRAN = 'mpixlf_r' #? ++ set FORT_FLAGS = '-O2 -qarch=440 -qflag=W:W -qhalt=W -qnosave ' ++ set FORT_LIBS = '' ++ endif ++ ++ ++# ---------------------------------------- # ++# Linux for 32 bit systems (Red Hat, etc.) # ++# ---------------------------------------- # ++# see comments just above the Linux 64 bit clause just below. ++# ++ if($TARGET == linux32) then ++ ++ set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c ++ ++ set CC = 'gcc' ++ set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" ++ set CLIBS = "-lpthread" ++ ++ switch ($FORTRAN) ++ case g77: ++ case pgf77: ++ case f2c: ++ set NumUS=2 ++ breaksw ++ case gfortran: ++ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4" ++ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc" ++ set NumUS=1 ++ breaksw ++ case ifort: ++ set NumUS=1 ++ breaksw ++ default: ++ echo "Please spell your linux32 FORTRAN compiler correctly." ++ exit 4 ++ endsw ++ ++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=$NumUS" ++ ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = ' ' ++ ++ set FORT_FLAGS = '-O2' ++ set FORT_LIBS = ' ' ++ endif ++ ++# ---------------------------------------------- # ++# Linux for 64 bit PCs (both AMD and Intel chips # ++# ---------------------------------------------- # ++# note that DDI is in C, so FORTRAN below is not used except for a ++# test program. The compiler name also lets this script choose the ++# the number of trailing underscores needed, but more importantly, ++# deals with gfortran's use of names prefixed by _gfortran_ in its ++# library of FORTRAN callable routines. ++# ++# Note that in all cases, we use the gcc compiler from GNU for ++# the compilation of DDI, even if a non-GNU FORTRAN is used. ++# ++ if($TARGET == linux64) then ++ ++ set FORTRAN=$GMS_FORTRAN # might be gfortran, ifort, pgf77, pathf90 ++# ++# Itan2 does not allow -m32/-m64 flags, it's all 64 bit pointers. ++# ++ set ARCH='-m64' ++ if (`uname -p` == ia64) set ARCH='' ++ ++ set CC = 'gcc' ++ set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" ++ set CLIBS = "-lpthread" ++ ++ switch ($FORTRAN) ++ case gfortran: ++ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4" ++ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc" ++ set NumUS=1 ++ set FORT_FLAGS = "-O2 $ARCH -fdefault-integer-8 -std=legacy" ++ breaksw ++ case pgf77: ++ set NumUS=1 ++ set CFLAGS = "$CFLAGS -mcmodel=medium" ++ set FORT_FLAGS = "-O2 $ARCH -i8 -i8storage -mcmodel=medium" ++ breaksw ++ case ifort: ++ set NumUS=1 ++ set FORT_FLAGS = "-O2 -i8" ++ breaksw ++ case pathf90: ++ set NumUS=2 ++ set FORT_FLAGS = "-O2 $ARCH -i8" ++ breaksw ++ default: ++ echo "Please spell your linux64 FORTRAN compiler correctly." ++ exit 4 ++ endsw ++ ++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=$NumUS" ++ ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = ' ' ++ ++ set FORT_LIBS = ' ' ++ endif ++ ++ ++# ----------------------- # ++# NEC SX vector processor # ++# ----------------------- # ++# Caution! This has not been tested, but rather it is an educated guess. ++ if($TARGET == necsx) then ++ set CC = 'c++' ++ set CFLAGS = "-DNECSX -O -I./ -size_t64" ++ set CLIBS = "-lpthread" ++ ++ set F77_OPTS = '-DINT_SIZE=long -D_UNDERSCORES=1' ++ ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = ' ' ++ ++ set FORTRAN = 'f90' ++ set FORT_FLAGS = '-ebw -size_t64 -Wf"-Nv"' ++ set FORT_LIBS = '' ++ endif ++ ++ ++# -------- # ++# Mac OS X # ++# -------- # ++# OS X 10.1 will not work at all, 10.2 is primitive, 10.3 needs an edit below. ++# for 64 bit mode, we need at least OS X 10.4, but >= 10.5 is more better. ++# ++ if (($TARGET == mac32) || ($TARGET == mac64)) then ++ ++ set FORTRAN=$GMS_FORTRAN # will be g77 or gfortran ++ ++ set CC = 'gcc' ++ set CFLAGS = "-DMACOSX" ++ if ($TARGET == mac64) set CFLAGS = "-DLINUX -m64" ++ set CFLAGS = "$CFLAGS -O3 -fstrict-aliasing -I./" ++ set CLIBS = "-lpthread" ++ ++ # uncomment next line for OS X 10.3 ++ #---set CFLAGS = "$CFLAGS -Dsocklen_t=int" ++ ++ switch ($FORTRAN) ++ case g77: ++ set NumUS=2 ++ set FORT_FLAGS = '-O2' ++ set FORT_LIBS = '' ++ breaksw ++ case gfortran: ++ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4" ++ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc" ++ set NumUS=1 ++ set FORT_FLAGS = '-O2 -m64 -fdefault-integer-8 -std=legacy' ++ if ($TARGET == mac32) set FORT_FLAGS = '-O2 -std=legacy' ++ set FORT_LIBS = '' ++ breaksw ++ default: ++ echo Your OS X FORTRAN compiler was not correctly specified. ++ exit ++ breaksw ++ endsw ++ ++ set F77_OPTS = "-DINT_SIZE=int" ++ if($TARGET == mac64) set F77_OPTS = "-DINT_SIZE=long" ++ set F77_OPTS = "$F77_OPTS -D_UNDERSCORES=$NumUS" ++ ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = '-c' ++ ++ endif ++ ++ ++# ---------- # ++# SGI 32-bit # ++# ---------- # ++ if($TARGET == sgi32) then ++ set CC='cc' ++ set CFLAGS='-DSGI32 -n32 -i4 -O -I./' ++ set CLIBS='-lpthread' ++ ++ set F77_OPTS='-DINT_SIZE=int -D_UNDERSCORES=1' ++ set AR_FLAGS='-cr' ++ set RANLIB_FLAGS=' ' ++ ++ set FORTRAN = 'f77' ++ set FORT_FLAGS = '-O2 -automatic -G0 -n32 -i4 -woff 136,2290' #? ++ set FORT_LIBS = '' ++ ++ endif ++ ++ ++# ---------- # ++# SGI 64-bit # ++# ---------- # ++# There is a bit of trouble with the Origin: ++# The SHMEM option dies upon touching AO integral files ++# The Sockets option usually can't start 16 or more processes ++# The old version has to start data servers which are awkward on Origin ++ if($TARGET == sgi64) then ++ switch ($COMM) ++ case shmem: ++ echo "Compiling: ddio3k.o" ++ #---set echo ++ #---f77 -O2 -automatic -G0 -64 -i8 -woff 2290 -c shmem/ddio3k.f ++ #---unset echo ++ ../comp ddio3k ++ ++ if(-e ddio3k.o) then ++ ar -cr libddi.a ddio3k.o ++ rm -f ddio3k.o ++ echo "Finished compiling: ddio3k.o" ++ goto finishOK ++ else ++ echo "Error compiling: ddio3k.o" ++ exit 4 ++ endif ++ breaksw ++ case sockets: ++ set CC = 'cc -64 -mips4' ++ set CFLAGS = '-DSGI64 -O -I./' ++ set CLIBS='-lpthread' ++ set F77_OPTS='-DINT_SIZE=long -D_UNDERSCORES=1' ++ set AR_FLAGS = '-cr' ++ set RANLIB_FLAGS = '-c' ++ breaksw ++ default: ++ echo SGI 64 bits requires COMM of sockets or shmem. ++ exit 3 ++ breaksw ++ endsw ++ ++ set FORTRAN = 'f77' ++ set FORT_FLAGS = '-O2 -automatic -G0 -64 -i8 -woff 136,2290' #? ++ set FORT_LIBS = '' ++ ++ endif ++ ++ ++# ---------- # ++# Sun 32-bit # ++# ---------- # ++ if($TARGET == sun32) then ++ ++ if(`uname -p` == sparc) set ARCH='-xarch=v8plus' ++ if(`uname -p` == i386) set ARCH='-xarch=pentium_pro' ++ ++ set CC = 'cc' ++ set CFLAGS = "$ARCH -DSUN32 -O -Dsocklen_t=int -D_32_BIT -I./" ++ set CLIBS = "-lsocket -lnsl -lpthread" ++ ++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=1" ++ ++ set AR_FLAGS = '-cr' ++ set RANLIB_FLAGS = '-c' ++ ++ set FORTRAN = $GMS_FORTRAN ++ if ($FORTRAN == f77) set FORT_FLAGS = "$ARCH -O2" ++ if ($FORTRAN == f90) set FORT_FLAGS = "$ARCH -O2 -xtypemap=integer:32" ++ set FORT_LIBS="-lsocket -lnsl -lpthread" ++ ++ endif ++ ++ ++# ---------- # ++# Sun 64-bit # ++# ---------- # ++ if($TARGET == sun64) then ++# define ARCH, compilers after v 8.3 should say the simple -m64 ++ set xxx=$GMS_SUN_FORT_VERNO ++ set f90_major=$xxx:r ++ set f90_minor=$xxx:e ++ set newf90=false ++ if (($f90_major == 8) && ($f90_minor >= 3)) set newf90=true ++ if ($f90_major >= 9) set newf90=true ++ ++ if ($newf90 == true) then ++ set ARCH=-m64 ++ else ++ if (`uname -p` == sparc) set ARCH='-xarch=v9' ++ if (`uname -p` == i386) set ARCH='-xarch=amd64' ++ endif ++# so now ARCH is finally defined (used by both C and FORTRAN) ++ ++ set CC = 'cc' ++ set CFLAGS = "$ARCH -DSUN64 -O -I./" ++ set CLIBS = '-lsocket -lnsl -lpthread' ++ ++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=1" ++ ++ set AR_FLAGS = '-cr' ++ set RANLIB_FLAGS = '-c' ++ ++ set FORTRAN = 'f90' ++ set FORT_FLAGS="$ARCH -O2 -xtypemap=integer:64" ++ set FORT_LIBS="-lsocket -lnsl -lpthread" ++ endif ++ ++# ----------------- # ++# Microsoft Windows # ++# ----------------- # ++# Currently with only PGI compiler support. ++ ++ if($TARGET == win32) then ++ ++ set FORTRAN=pgf77 # choose from pgf77 ++ ++ switch ($FORTRAN) ++ case pgf77: ++ set CC = 'pgcc' ++# ++# For more detailed information as to which flags are being used ++# by the compiler during the build - uncomment the line below. ++# ++ set CC = "$CC -v" ++# ++ set CFLAGS = '-DLINUX -DWINDOWS -DUSE_DDI_COLLECTIVE_ROUTINES -DOLDDDITIMER' ++ if ($GMS_WIN_OPT == baseline) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O0" ++ if ($GMS_WIN_OPT == linux) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O3" ++ if ($GMS_WIN_OPT == fast) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast" ++ if ($GMS_WIN_OPT == testing) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast $GMS_WIN_FLAGS" ++ set CFLAGS = "$CFLAGS $GMS_WIN_TP -I./include" ++ set NumUS=2 ++ if ($COMM == mpi) then ++ echo "---------------------------------------------- ATTENTION ----------------------------------------------" ++ echo "- We are using MPI and not TCP/IP sockets so please ignore the following compiler warning message: -" ++ echo "- libddi.a(tcp_sockets.o) : warning LNK####: no public symbols found; archive member will be inaccessible -" ++ echo "-----------------------------------------------------------------------------------------------------------" ++ endif ++ breaksw ++ default: ++ echo "Please spell your win32 bit FORTRAN compiler name correctly." ++ exit 4 ++ endsw ++ set CLIBS = ' ' ++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=$NumUS" ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = ' ' ++ endif ++ ++ if($TARGET == win64) then ++ ++ set FORTRAN=pgf77 # choose from pgf77 ++ ++ switch ($FORTRAN) ++ case pgf77: ++ set CC = 'pgcc' ++# ++# For more detailed information as to which flags are being used ++# by the compiler during the build - uncomment the line below. ++# ++ set CC = "$CC -v" ++# ++ set CFLAGS = '-DLINUX -DWINDOWS -DWINDOWS64 -DUSE_DDI_COLLECTIVE_ROUTINES -DOLDDDITIMER' ++# set CFLAGS = '-DLINUX -DWINDOWS -DWINDOWS64 -DOLDDDITIMER' ++ if ($GMS_WIN_OPT == baseline) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O0" ++ if ($GMS_WIN_OPT == linux) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O2" ++ if ($GMS_WIN_OPT == fast) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast" ++ if ($GMS_WIN_OPT == testing) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast $GMS_WIN_FLAGS" ++ set CFLAGS = "$CFLAGS $GMS_WIN_TP -I./include" ++ set NumUS=1 ++ if ($COMM == mpi) then ++ echo "---------------------------------------------- ATTENTION ----------------------------------------------" ++ echo "- We are using MPI and not TCP/IP sockets so please ignore the following compiler warning message: -" ++ echo "- libddi.a(tcp_sockets.o) : warning LNK####: no public symbols found; archive member will be inaccessible -" ++ echo "-----------------------------------------------------------------------------------------------------------" ++ endif ++ breaksw ++ default: ++ echo "Please spell your win64 bit FORTRAN compiler name correctly." ++ exit 4 ++ endsw ++ set CLIBS = ' ' ++ set F77_OPTS = "-DINT_SIZE=__int64 -D_UNDERSCORES=$NumUS $GMS_WIN_FLAGS" ++ set AR_FLAGS = 'cr' ++ set RANLIB_FLAGS = ' ' ++ endif ++ ++# this is how we trap for an unsupported machine. ++ if ($?CFLAGS) then ++ else ++ echo The compddi script does not select a correct TARGET machine type. ++ echo What you typed when editing this script was $TARGET ++ exit 4 ++ endif ++ ++# ------------- end of machine specific option selection -------------- # ++ ++ ++ echo Attempting to remove binary files from previous DDI build... ++ rm -f src/*.o ++ if (-e libddi.a) rm -f libddi.a ++ if (-e kickoff/libddikick.a) rm -f kickoff/libddikick.a ++ if (-e ddikick.x) rm -f ddikick.x ++ if (-e ddi_test.x) rm -f ddi_test.x ++ if (-e ddi_server.x) rm -f ddi_server.x ++ echo " " ++ echo Beginning the DDI compilation at `date` ++ echo " " ++ ++# --------------------------------------------------- # ++# append the MPI include path to the C compiler flags ++# --------------------------------------------------- # ++ if($COMM == mixed) set CFLAGS = "$CFLAGS -I$MPI_INCLUDE_PATH" ++ if($COMM == mpi) then ++ switch ($GMS_MPI_LIB) ++ case msmpi: ++ set CFLAGS = "$CFLAGS -Mmpi=msmpi" ++ breaksw ++ case CrayXT: ++ breaksw ++ default: ++ set CFLAGS = "$CFLAGS -I$MPI_INCLUDE_PATH" ++ breaksw ++ endsw ++ endif ++ ++ ++ if($DDI_SOURCE == old) goto old ++ ++ ++# ---------------------- # ++# Compile common objects # ++# ---------------------- # ++# In this context, common means the TCP/IP kickoff program ++# will also be using this code, so save into its library too. ++# ++# Here and elsewhere, Microsoft Windows requires -o to name object files ++# ++ chdir src ++ foreach OBJ ( soc_create std_system tcp_sockets \ ++ debug parse_node_args \ ++ ) ++ echo "Compiling common object: $OBJ.o" ++ set echo ++ $CC $CFLAGS $DDI_OPTS -o $OBJ.o -c $OBJ.c ++ unset echo ++ if(-e $OBJ.o) then ++ echo "Finished compiling: $OBJ.o" ++ else ++ echo "Error compiling: $OBJ.o" ++ goto bombout ++ endif ++ ar $AR_FLAGS ../libddi.a $OBJ.o ++ if($COMM == sockets) ar $AR_FLAGS ../kickoff/libddikick.a $OBJ.o ++ echo " " ++ end ++ chdir .. ++ ++# ------------------- # ++# Compile DDI objects # ++# ------------------- # ++# The bulk of the DDI library: ++ chdir src ++ set OBJ_LIST=(ddi ddi_send ddi_recv \ ++ ddi_get ddi_put ddi_acc \ ++ ddi_getacc ddi_distrib \ ++ ddi_subpatch ddi_index ddi_recvany \ ++ ddi_create ddi_destroy ddi_server \ ++ ddi_finalize ddi_memory ddi_lapi \ ++ ddi_isend ddi_irecv ddi_wait \ ++ ddi_signals ddi_id ddi_timer \ ++ ddi_gdlb ddi_dlb ddi_dlb_proc \ ++ ddi_init sysv_ipc \ ++ ddi_comm ddi_comm_group ddi_comm_send \ ++ ddi_comm_recv ddi_comm_sync ddi_comm_gsum \ ++ ddi_comm_bcast ddi_smp ddi_comm_create \ ++ ddi_comm_nproc ddi_comm_nnode \ ++ ddi_runtime \ ++ ddi_util mmath \ ++ ddi_arr ddi_arr_acc ddi_arr_add \ ++ ddi_arr_dot ddi_arr_scalar ddi_arr_select ) ++ ++ # ARMCI objects ++ if ($COMM == armci) then ++ set OBJ_LIST=($OBJ_LIST \ ++ ddi_armci ddi_armci_init ddi_armci_acc \ ++ ddi_armci_get ddi_armci_put ddi_armci_getacc) ++ endif ++ ++ # Blue Gene objects ++ if ($TARGET == ibm-bg) then ++ if ($GMS_BG_MODEL == L) set OBJ_LIST=($OBJ_LIST ddi_bgl) ++ if ($GMS_BG_MODEL == P) set OBJ_LIST=($OBJ_LIST ddi_bgp) ++ endif ++ ++ # Microsoft Windows objects ++ if (($TARGET == win32) || ($TARGET == win64)) then ++ set OBJ_LIST=($OBJ_LIST windows) ++ endif ++ ++ foreach OBJ ($OBJ_LIST) ++ echo "Compiling DDI object: $OBJ.o" ++ set echo ++ $CC $CFLAGS $DDI_OPTS -o $OBJ.o -c $OBJ.c ++ unset echo ++ if(-e $OBJ.o) then ++ echo "Finished compiling: $OBJ.o" ++ else ++ echo "Error compiling: $OBJ.o" ++ goto bombout ++ endif ++ ar $AR_FLAGS ../libddi.a $OBJ.o ++ echo " " ++ end ++ chdir .. ++ ++ ++# ------------------------ # ++# Compile FORTRAN Wrappers # ++# ------------------------ # ++ chdir src ++ echo "Compiling FORTRAN wrappers for DDI" ++ set echo ++ $CC $CFLAGS $DDI_OPTS $F77_OPTS -o ddi_fortran.o -c ddi_fortran.c ++ unset echo ++ if(-e ddi_fortran.o) then ++ echo "Finished compiling: ddi_fortran.o" ++ else ++ echo "Error compiling: ddi_fortran.o" ++ goto bombout ++ endif ++ ar $AR_FLAGS ../libddi.a ddi_fortran.o ++ echo " " ++ chdir .. ++ ++ ++# ------------------------ # ++# Compile DDI test program # ++# ------------------------ # ++# the test program should work over other communication libraries, ++# such as MPI-1, but for now we create it only for the very easy ++# case of TCP/IP. ++# We would need to add MPI library lists (not just an MPI include path) ++# to this script, in order to correctly build the test program. ++# That is postponed to some other time! ++ if($COMM == sockets) then ++ chdir test ++ echo "Creating DDI test program, ddi_test.x" ++ set echo ++ $FORTRAN $FORT_FLAGS -o ../ddi_test.x ddi_test.f \ ++ ../libddi.a $FORT_LIBS $CLIBS ++ unset echo ++ if (-e ddi_test.o) rm -f ddi_test.o ++ echo " " ++ chdir .. ++ endif ++ ++ ++# --------------------------- # ++# Compile data_server program # ++# --------------------------- # ++# This program is not used by GAMESS, which acts as its own data server, ++# but might be useful if one wants a light-weight data server. ++# This program is in principle usable with MPI-1, but we have not yet ++# done the scripting to add all the MPI library possibilities here. ++ if($COMM == sockets) then ++ chdir server ++ echo "Creating standalone DDI data server program, data_server.x" ++ set echo ++ $CC $CFLAGS $DDI_OPTS -I../src -o ../data_server.x data_server.c \ ++ ../libddi.a $CLIBS ++ unset echo ++ rm -f data_server.o ++ echo " " ++ chdir .. ++ endif ++ ++ ++# ------------------------------------------------------ # ++# Compile DDIKICK objects, and then link kickoff program # ++# ------------------------------------------------------ # ++# The reason for not inserting a "mv ddikick.x .." command in ++# this script is for situations when rebuilding the library is ++# done later, when one might not want to erase the previous ++# ddikick.x (i.e. if GAMESS jobs are running at the moment). ++# ++# note that some of the routines called by ddikick.x ++# have already been compiled above, and saved in ++# the kickoff program's library file. ++ if($COMM == sockets) then ++ chdir kickoff ++ echo "TCP/IP communications uses a special kickoff program, ddikick.x" ++ echo " " ++ foreach OBJ ( ddikick ddikick_error accept_tasks \ ++ finalize_tasks kickoff_local kickoff_remote \ ++ kickoff_pbs \ ++ ) ++ echo "Compiling ddikick object: $OBJ.o" ++ set echo ++ $CC $CFLAGS $DDI_OPTS -I../src -c $OBJ.c ++ unset echo ++ if(-e $OBJ.o) then ++ echo "Finished compiling: $OBJ.o" ++ else ++ echo "Error compiling: $OBJ.o" ++ goto bombout ++ endif ++ if ($OBJ != ddikick) ar $AR_FLAGS libddikick.a $OBJ.o ++ echo " " ++ end ++ # ++ ranlib $RANLIB_FLAGS libddikick.a ++ # ++ echo "Linking DDI kickoff program, ddikick.x" ++ set echo ++ $CC $CFLAGS $DDI_OPTS -o ../ddikick.x ddikick.o libddikick.a $CLIBS ++ unset echo ++ echo " " ++ echo "Don't forget to move ddikick.x up one directory level," ++ echo "by a 'mv ddikick.x ..' command." ++ echo " " ++ rm -f *.o libddikick.a ++ chdir .. ++ endif ++ ++ ++# --------------------------- # ++# Compile OLD DDI source code # ++# --------------------------- # ++old: ++ if($DDI_SOURCE == old) then ++ chdir oldsrc ++ # ddisoc.c ++ echo "Compiling: ddisoc.o" ++ set echo ++ $CC $CFLAGS -c ddisoc.c ++ unset echo ++ if(-e ddisoc.o) then ++ echo "Finished compiling: ddisoc.o" ++ else ++ echo "Error compiling: ddisoc.c" ++ goto bombout ++ endif ++ ar $AR_FLAGS ../libddi.a ddisoc.o ++ echo "" ++ ++ # ddi.src ++ echo "Compiling: ddi.o" ++ $FORTRAN $FORT_FLAGS -c ddi.f ++ if(-e ddi.o) then ++ echo "Finished compiling: ddi.o" ++ else ++ echo "Error compiling: ddi.o" ++ goto bombout ++ endif ++ ar $AR_FLAGS ../libddi.a ddi.o ++ rm -f ddi.o ++ echo "" ++ ++ # ddikick.x ++ if(-e ../ddikick.x) rm -f ../ddikick.x ++ echo "Compiling: ddikick.x" ++ set echo ++ $CC $CFLAGS $DDI_OPTS -o ../ddikick.x ddikick.c $CLIBS ++ unset echo ++ echo "" ++ chdir .. ++ endif ++ ++ ++# ------------------------------------------------------------ # ++# End of compile script, run "ranlib" on the library and exit. # ++# ------------------------------------------------------------ # ++finishOK: ++ ++# SGI's IRIX has its ranlib built into its ar command (very rational) ++ if (($TARGET != sgi64) && ($TARGET != sgi32)) then ++ ranlib $RANLIB_FLAGS libddi.a ++ endif ++ ++ echo "DDI compilation ended successfully." ++ rm -f src/*.o ++ date ++ time ++ exit ++ ++# if something bad happens, remove all binary files, ++# to make sure the user realizes compddi crashed out. ++bombout: ++ echo " " ++ echo "DDI compilation did not finish correctly, please fix, and try again" ++ echo " " ++ chdir .. ++ if (-e libddi.a) rm -f libddi.a ++ if (-e kickoff/libddikick.a) rm -f kickoff/libddikick.a ++ if (-e ddikick.x) rm -f ddikick.x ++ if (-e ddi_test.x) rm -f ddi_test.x ++ if (-e ddi_server.x) rm -f ddi_server.x ++ rm -f src/*.o ++ rm -f kickoff/*.o ++ rm -f test/*.o ++ rm -f server/*.o ++ date ++ time ++ exit 8 +diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c +--- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 14:16:12.000000000 +0400 ++++ gamess/ddi/kickoff/ddikick.c 2010-12-07 20:21:55.000000000 +0300 +@@ -105,7 +105,7 @@ + remoteshell = argv[++i]; + } else { + if((remoteshell = getenv("DDI_RSH")) == NULL) { +- remoteshell = (char *) strdup("rsh"); ++ remoteshell = (char *) strdup("ssh"); + } + } + +diff -urN gamess.orig/lked gamess/lked +--- gamess.orig/lked 2010-10-01 19:37:05.000000000 +0400 ++++ gamess/lked 2010-12-07 20:26:57.000000000 +0300 +@@ -53,7 +53,7 @@ + # + # 3. optional Nuclear-Electronic Orbital method, using NEO code + # +-set NEO=false ++set NEO=true + # + # 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction + # see ~/gamess/libqc/aaa.readme.1st for more information +@@ -356,17 +356,17 @@ + switch ($GMS_FORTRAN) + case g77: + set LDR='g77' +- set LDOPTS=' ' # add '-Wl,-M' to see load map ++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map + set FORTLIBS=' ' + breaksw + case gfortran: + set LDR='gfortran' +- set LDOPTS=' ' ++ set gentoo-LDOPTS=' ' + set FORTLIBS=' ' + breaksw + case ifort: + set LDR='ifort' +- set LDOPTS=' ' # add '-Wl,-M' to see load map ++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map + set FORTLIBS='-Vaxlib' + breaksw + case pgf77: +@@ -376,7 +376,7 @@ + breaksw + case f2c: + set LDR='gcc' +- set LDOPTS=' ' ++ set gentoo-LDOPTS=' ' + set FORTLIBS='-lf2c -lm' + breaksw + default: +@@ -427,12 +427,7 @@ + # Otherwise, attempt a link against shared object libs. + # See the 64 bit Atlas below for a way to fix the linker's + # not being able to locate -lf77blas, if that happens. +- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then +- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" +- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" +- else +- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" +- endif ++ set MATHLIBS=`pkg-config --libs blas` + set BLAS=' ' + breaksw + +@@ -466,12 +461,12 @@ + switch ($GMS_FORTRAN) + case gfortran: + set LDR='gfortran' +- set LDOPTS=' ' ++ set gentoo-LDOPTS=' ' + set FORTLIBS=' ' + breaksw + case ifort: + set LDR='ifort' +- set LDOPTS='-i8' # -Wl,-M generates a load map ++ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map + # this auxiliary library seems to have disappeared in ifort 10 + set FORTLIBS=' ' + if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib' +@@ -549,12 +544,7 @@ + # ln -s liblapack_atlas.so.3.0 liblapack.so + # ln -s liblapack.so.3.0 liblapack.so + # It is strange the RPM's don't do these soft links for us. +- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then +- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" +- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" +- else +- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" +- endif ++ set MATHLIBS=`pkg-config --libs blas` + set BLAS=' ' + breaksw + +diff -urN gamess.orig/runall gamess/runall +--- gamess.orig/runall 2009-02-28 02:57:18.000000000 +0300 ++++ gamess/runall 2010-12-07 20:21:55.000000000 +0300 +@@ -10,7 +10,6 @@ + # + # Only the following two lines need to be customized: + # +-chdir /u1/mike/gamess + set VERNO=00 + # + # Loop over all Ntest jobs supplied with GAMESS +@@ -27,7 +26,7 @@ + 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 + @ i++ + end +diff -urN gamess.orig/rungms gamess/rungms +--- gamess.orig/rungms 2010-08-17 17:46:59.000000000 +0400 ++++ gamess/rungms 2010-12-07 20:36:43.000000000 +0300 +@@ -55,7 +55,7 @@ + # one for LoadLeveler "ll-gms" on the IBM SP line. + # + 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=$2 # revision number of the executable created by 'lked' step +@@ -122,17 +122,17 @@ + # + set echo + # ASCII input files (see explanation above) +-setenv ERICFMT ~mike/gamess/ericfmt.dat +-setenv MCPPATH ~mike/gamess/mcpdata ++setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat ++setenv MCPPATH /usr/share/gamess/mcpdata + setenv EXTBAS /dev/null + setenv NUCBAS /dev/null + # +-setenv MAKEFP ~$USER/scr/$JOB.efp +-setenv GAMMA ~$USER/scr/$JOB.gamma +-setenv TRAJECT ~$USER/scr/$JOB.trj +-setenv RESTART ~$USER/scr/$JOB.rst ++setenv MAKEFP $SCR/$JOB.efp ++setenv GAMMA $SCR/$JOB.gamma ++setenv TRAJECT $SCR/$JOB.trj ++setenv RESTART $SCR/$JOB.rst + 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 +@@ -321,7 +321,7 @@ + if (null$4 == null) set ELGNAME=ELGFILE + set echo + setenv AOINTS $SCR/$ELGNAME.F08 +- setenv ELGDOS ~$USER/scr/$JOB.ldos ++ setenv ELGDOS $SCR/$JOB.ldos + setenv ELGDAT $SCR/$ELGNAME.F71 + setenv ELGPAR $SCR/$ELGNAME.F72 + setenv ELGCUT $SCR/$ELGNAME.F74 +@@ -474,7 +474,7 @@ + if ($os == AIX) set GMSPATH=/u1/mike/gamess + if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess + if ($os == HP-UX) set GMSPATH=/zr/mike/gamess +- if ($os == Linux) set GMSPATH=/cu/mike/gamess ++ if ($os == Linux) set GMSPATH=/usr/bin + if ($os == OSF1) set GMSPATH=/in/mike/gamess + if ($os == SunOS) set GMSPATH=/hf/mike/gamess + # special compilation for Sun E450 uSPARC (uname also= SunOS) +@@ -521,80 +521,6 @@ + set HOSTLIST=(`hostname`) + endif + # +-# 2. This is an example of how to run on a 4-way SMP enclosure, +-# where all CPUs (aka COREs) are inside a -single- NODE. +-# The example is repeated for some nodes we use as 2-way's. +-# At other locations, you may wish to consider some of the examples +-# that follow below, after commenting out this ISU-specific part. +- if ($NCPUS > 1) then +- switch (`hostname`) +- case ti.msg.chem.iastate.edu: +- case cd.msg.chem.iastate.edu: +- case zn.msg.chem.iastate.edu: +- case ni.msg.chem.iastate.edu: +- case co.msg.chem.iastate.edu: +- case pb.msg.chem.iastate.edu: +- case bi.msg.chem.iastate.edu: +- case po.msg.chem.iastate.edu: +- case at.msg.chem.iastate.edu: +- case sc.msg.chem.iastate.edu: +- if ($NCPUS > 4) set NCPUS=4 +- set NNODES=1 +- set HOSTLIST=(`hostname`:cpus=$NCPUS) +- breaksw +- case se.msg.chem.iastate.edu: +- case sb.msg.chem.iastate.edu: +- case br.msg.chem.iastate.edu: +- if ($NCPUS > 2) set NCPUS=2 +- set NNODES=1 +- set HOSTLIST=(`hostname`:cpus=$NCPUS) +- breaksw +- default: +- echo I do not know how to run this node in parallel. +- exit 20 +- endsw +- endif +-# +-# 3. How to run in a single computer, namely the local host. +-# This example also presumes SysV was deliberatly *not* chosen +-# when DDI was compiled, so that host names have to be repeated, +-# instead of using the simpler localhost:cpus=$NCPU form. +-# +-#-- set HOSTLIST=() +-#-- @ n=1 +-#-- while ($n <= $NCPUS) +-#-- set HOSTLIST=($HOSTLIST localhost) +-#-- @ n++ +-#-- end +-#-- set NNODES=$NCPUS +-# +-# 4. A phony example, of four dual processors (arbitrary names) +-# Since their names never change, we just can just specify them. +-# Note that we can use a short name like 'bb' if and only if +-# system name resolution can map them onto the true host names. +- if (`hostname` == aa.msg.chem.iastate.edu) then +- set NCPUS=8 +- set NNODES=4 +- set HOSTLIST=(aa:cpus=2 bb:cpus=2 cc:cpus=2 dd:cpus=2) +- endif +-# +-# 5. An example of 16 uniprocessor boxes in a Beowulf-type cluster. +-# Because they are uniprocessors, we just set NNODES = NCPUS. +-# Their host names fall into the pattern fly1 to fly16, +-# which we can turn into a HOSTLIST with a small loop. +- if (`hostname` == fly1.fi.ameslab.gov) then +- set NNODES=$NCPUS +- set HOSTLIST=() +- set nmax=$NCPUS +- if ($nmax > 16) set nmax=16 +- @ CPU=1 +- while ($CPU <= $nmax) +- set HOSTLIST=($HOSTLIST fly$CPU) +- @ CPU++ +- end +- unset $CPU +- endif +-# + # 6. Scalable Computing Lab's clusters running PBS batch queues. + # Here the task is to manipulate the dynamically assigned host + # names into the HOSTLIST string for the kickoff program, +@@ -604,8 +530,6 @@ + # + # The IBM cluster has two Gigabit adapters in each 4-way SMP, + # while the AXP cluster is based on a Myrinet network. +- if (`uname` == AIX) set NETEXT=".gig,.gig2" +- if (`uname` == Linux) set NETEXT=".myri" + # + # repeated host names in the PBS host file indicate being assigned + # CPUs in the same SMP enclosure, which we must count up correctly. +@@ -636,12 +560,11 @@ + @ NNODES = 1 + @ NSMPCPU = 1 + set spacer1=":cpus=" +- set spacer2=":netext=" + while($IPROC <= $nmax) + set MYPROC=`sed -n -e "$IPROC p" $PBS_NODEFILE` + set MYPROC=`echo $MYPROC | awk '{split($0,a,"."); print a[1]}'` + if($MYPROC != $MYNODE) then +- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) ++ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) + set MYNODE=$MYPROC + @ NSMPCPU = 0 + @ NNODES++ +@@ -649,13 +572,13 @@ + @ IPROC++ + @ NSMPCPU++ + end +- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) ++ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) + endif + # + # we have now finished setting up a correct HOSTLIST. + # uncomment the next two if you are doing script debugging. +-#--echo "The generated host list is" +-#--echo $HOSTLIST ++ echo "The generated host list is" ++ echo $HOSTLIST + # + + # One way to be sure that the master node of each subgroup +diff -urN gamess.orig/tools/checktst/checktst gamess/tools/checktst/checktst +--- gamess.orig/tools/checktst/checktst 2008-12-30 18:33:09.000000000 +0300 ++++ gamess/tools/checktst/checktst 2010-12-07 20:21:55.000000000 +0300 +@@ -3,11 +3,6 @@ + # Compare the results of GAMESS sample jobs to pre-stored correct values. + # This script can be executed from any directory with write permissions. + # Written by D. G. Fedorov, AIST, July 20, 2004. +-# +-# Only the path name in the very next line needs to be customized. +-# +-set GMSPATH=~/gamess +- + # The Ntest outputs are assumed to be named exam01.log, exam02.log, ... + # but the user will be allowed to specify the directory containing them. + # diff --git a/sci-chemistry/gamess/gamess-20080411.1.ebuild b/sci-chemistry/gamess/gamess-20080411.1.ebuild deleted file mode 100644 index 89b3ad81aab5..000000000000 --- a/sci-chemistry/gamess/gamess-20080411.1.ebuild +++ /dev/null @@ -1,217 +0,0 @@ -# Copyright 1999-2008 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20080411.1.ebuild,v 1.2 2008/06/29 08:21:03 tove Exp $ - -inherit eutils toolchain-funcs fortran flag-o-matic - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" -SRC_URI="${P}.tar.gz" - -SLOT="0" -KEYWORDS="~ppc ~x86 ~amd64" -IUSE="hardened" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - hardened? ( sys-apps/paxctl ) - virtual/blas" - -RDEPEND="${DEPEND} - net-misc/openssh" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="11 APR 2008 (R1)" -FORTRAN="ifc g77 gfortran" - -pkg_nofetch() { - echo - einfo "Please download ${PN}-current.tar.gz from" - einfo "${GAMESS_DOWNLOAD}." - einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!" - einfo "Then move the tarball to" - einfo "${DISTDIR}/${P}.tar.gz" - echo -} - -pkg_setup() { - fortran_pkg_setup - - # currently amd64 is only supported with gfortran - if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]]; - then die "You will need gfortran to compile gamess on amd64" - fi -} - -src_unpack() { - unpack ${A} - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/${P}.gentoo.patch - - # select arch - # NOTE: please leave lked alone; it should be good as is!! - cd "${S}" - local active_arch; - if [[ "${ARCH}" == "amd64" ]]; then - active_arch="linux64"; - else - active_arch="linux32"; - fi - sed -e "s:gentoo-target:${active_arch}:" \ - -i comp compall ddi/compddi \ - || die "Failed to select proper architecure" - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - if use hardened && [[ "${FORTRANC}" = "g77" ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # enable NEO - sed -e "s:NEO=false:NEO=true:" -i compall lked || \ - die "Failed to enable NEO code" - - # greate proper activate sourcefile - cp "./tools/actvte.code" "./tools/actvte.f" || \ - die "Failed to create actvte.f" - sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ - die "Failed to perform UNX substitutions in actvte.f" - - # fix GAMESS' compall script to use proper CC - sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \ - -i compall || die "Failed setting up compall script" - - # insert proper FFLAGS into GAMESS' comp makefile - # in case we're using ifc let's strip all the gcc - # specific stuff - if [[ "${FORTRANC}" == "ifc" ]]; then - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - elif ! use x86; then - sed -e "s/-malign-double //" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - fi - - # fix up GAMESS' linker script; - sed -e "s/gentoo-g77/${FORTRANC}/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - # fix up the checker scripts for gamess tests - sed -e "s:set GMSPATH:#set GMSPATH:g" \ - -e "s:\$GMSPATH/tools/checktst:.:g" \ - -i tools/checktst/checktst -} - -src_compile() { - # build actvte - cd "${S}"/tools - "${FORTRANC}" -o actvte.x actvte.f || \ - die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${S}" - ./compall || die "compall failed" - - # build the ddi TCP/IP socket stuff - cd ${S}/"ddi" - ./compddi || die "compddi failed" - - # finally, link it all together - cd "${S}" - ./lked || die "lked failed" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi -} - -src_install() { - # the executables - dobin ${PN}.00.x ddi/ddikick.x rungms \ - || die "Failed installing binaries" - - # the docs - dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${PN}/ericfmt - doins ericfmt.dat || die "Failed installing ericfmt.dat" - - # install mcpdata - insinto /usr/share/${PN}/mcpdata - doins mcpdata/* || die "Failed installing mcpdata" - - # install the tests the user should run, and - # fix up the runscript; also grab a copy of rungms - # so the user is ready to run the tests - insinto /usr/share/${PN}/tests - insopts -m0644 - doins tests/* || die "Failed installing tests" - insopts -m0744 - doins runall || die "Failed installing tests" - doins tools/checktst/checktst tools/checktst/chkabs || \ - die "Failed to install main test checker" - doins tools/checktst/exam* || \ - die "Failed to install individual test files" - - insinto /usr/share/${PN}/neotests - insopts -m0644 - doins -r qmnuc/neotests/* || die "Failed to install NEO tests" -} - -pkg_postinst() { - echo - einfo "Before you use GAMESS for any serious work you HAVE" - einfo "to run the supplied test files located in" - einfo "/usr/share/gamess/tests and check them thoroughly." - einfo "Otherwise all scientific publications resulting from" - einfo "your GAMESS runs should be immediately rejected :)" - einfo "To do so copy the content of /usr/share/gamess/tests" - einfo "to some temporary location and execute './runall'. " - einfo "Then run the checktst script in the same directory to" - einfo "validate the tests." - einfo "Please consult TEST.DOC and the other docs!" - - if [[ "${FORTRANC}" == "ifc" ]]; then - echo - ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" - ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" - ewarn "compilers UNLESS you can run through ALL of the " - ewarn "test cases (see above) successfully." - fi - - echo - einfo "If you want to run on more than a single CPU" - einfo "you will have to acquaint yourself with the way GAMESS" - einfo "does multiprocessor runs and adjust rungms according to" - einfo "your target network architecture." - echo -} diff --git a/sci-chemistry/gamess/gamess-20090112.1.ebuild b/sci-chemistry/gamess/gamess-20090112.1.ebuild deleted file mode 100644 index 3b46a2b10335..000000000000 --- a/sci-chemistry/gamess/gamess-20090112.1.ebuild +++ /dev/null @@ -1,217 +0,0 @@ -# Copyright 1999-2009 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.1.ebuild,v 1.1 2009/02/20 09:53:10 alexxy Exp $ - -inherit eutils toolchain-funcs fortran flag-o-matic - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" -SRC_URI="${P}.tar.gz" - -SLOT="0" -KEYWORDS="~ppc ~x86 ~amd64" -IUSE="hardened" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - hardened? ( sys-apps/paxctl ) - virtual/blas" - -RDEPEND="${DEPEND} - net-misc/openssh" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="12 JAN 2009 (R1)" -FORTRAN="ifc g77 gfortran" - -pkg_nofetch() { - echo - einfo "Please download ${PN}-current.tar.gz from" - einfo "${GAMESS_DOWNLOAD}." - einfo "Be sure to select the version ${GAMESS_VERSION} tarball!!" - einfo "Then move the tarball to" - einfo "${DISTDIR}/${P}.tar.gz" - echo -} - -pkg_setup() { - fortran_pkg_setup - - # currently amd64 is only supported with gfortran - if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]]; - then die "You will need gfortran to compile gamess on amd64" - fi -} - -src_unpack() { - unpack ${A} - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/${P}.gentoo.patch - - # select arch - # NOTE: please leave lked alone; it should be good as is!! - cd "${S}" - local active_arch; - if [[ "${ARCH}" == "amd64" ]]; then - active_arch="linux64"; - else - active_arch="linux32"; - fi - sed -e "s:gentoo-target:${active_arch}:" \ - -i comp compall ddi/compddi \ - || die "Failed to select proper architecure" - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - if use hardened && [[ "${FORTRANC}" = "g77" ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # enable NEO - sed -e "s:NEO=false:NEO=true:" -i compall lked || \ - die "Failed to enable NEO code" - - # greate proper activate sourcefile - cp "./tools/actvte.code" "./tools/actvte.f" || \ - die "Failed to create actvte.f" - sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ - die "Failed to perform UNX substitutions in actvte.f" - - # fix GAMESS' compall script to use proper CC - sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(tc-getCC) -c \$extraflags source/zunix.c|" \ - -i compall || die "Failed setting up compall script" - - # insert proper FFLAGS into GAMESS' comp makefile - # in case we're using ifc let's strip all the gcc - # specific stuff - if [[ "${FORTRANC}" == "ifc" ]]; then - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - elif ! use x86; then - sed -e "s/-malign-double //" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - fi - - # fix up GAMESS' linker script; - sed -e "s/gentoo-g77/${FORTRANC}/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - # fix up the checker scripts for gamess tests - sed -e "s:set GMSPATH:#set GMSPATH:g" \ - -e "s:\$GMSPATH/tools/checktst:.:g" \ - -i tools/checktst/checktst -} - -src_compile() { - # build actvte - cd "${S}"/tools - "${FORTRANC}" -o actvte.x actvte.f || \ - die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${S}" - ./compall || die "compall failed" - - # build the ddi TCP/IP socket stuff - cd ${S}/"ddi" - ./compddi || die "compddi failed" - - # finally, link it all together - cd "${S}" - ./lked || die "lked failed" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi -} - -src_install() { - # the executables - dobin ${PN}.00.x ddi/ddikick.x rungms \ - || die "Failed installing binaries" - - # the docs - dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${PN}/ericfmt - doins ericfmt.dat || die "Failed installing ericfmt.dat" - - # install mcpdata - insinto /usr/share/${PN}/mcpdata - doins mcpdata/* || die "Failed installing mcpdata" - - # install the tests the user should run, and - # fix up the runscript; also grab a copy of rungms - # so the user is ready to run the tests - insinto /usr/share/${PN}/tests - insopts -m0644 - doins tests/* || die "Failed installing tests" - insopts -m0744 - doins runall || die "Failed installing tests" - doins tools/checktst/checktst tools/checktst/chkabs || \ - die "Failed to install main test checker" - doins tools/checktst/exam* || \ - die "Failed to install individual test files" - - insinto /usr/share/${PN}/neotests - insopts -m0644 - doins -r qmnuc/neotests/* || die "Failed to install NEO tests" -} - -pkg_postinst() { - echo - einfo "Before you use GAMESS for any serious work you HAVE" - einfo "to run the supplied test files located in" - einfo "/usr/share/gamess/tests and check them thoroughly." - einfo "Otherwise all scientific publications resulting from" - einfo "your GAMESS runs should be immediately rejected :)" - einfo "To do so copy the content of /usr/share/gamess/tests" - einfo "to some temporary location and execute './runall'. " - einfo "Then run the checktst script in the same directory to" - einfo "validate the tests." - einfo "Please consult TEST.DOC and the other docs!" - - if [[ "${FORTRANC}" == "ifc" ]]; then - echo - ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" - ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" - ewarn "compilers UNLESS you can run through ALL of the " - ewarn "test cases (see above) successfully." - fi - - echo - einfo "If you want to run on more than a single CPU" - einfo "you will have to acquaint yourself with the way GAMESS" - einfo "does multiprocessor runs and adjust rungms according to" - einfo "your target network architecture." - echo -} diff --git a/sci-chemistry/gamess/gamess-20090112.3-r1.ebuild b/sci-chemistry/gamess/gamess-20090112.3-r1.ebuild deleted file mode 100644 index 520e6ac9b94b..000000000000 --- a/sci-chemistry/gamess/gamess-20090112.3-r1.ebuild +++ /dev/null @@ -1,288 +0,0 @@ -# Copyright 1999-2009 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.3-r1.ebuild,v 1.3 2009/11/30 17:33:36 mr_bones_ Exp $ - -EAPI="2" - -inherit eutils toolchain-funcs fortran flag-o-matic - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" -SRC_URI=" - ${P}.tar.gz - qmmm-tinker? ( tinker.tar.Z )" - -SLOT="0" -# NOTE: PLEASE do not stabilize gamess. It does not make sense -# since the tarball has fetch restrictions and upstream only -# provides the latest version. In other words: As soon as a -# new version comes out the stable version will be useless since -# users can not get at the tarball any more. -KEYWORDS="~amd64 ~ppc ~x86" -IUSE="hardened mpi qmmm-tinker" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - hardened? ( sys-apps/paxctl ) - mpi? ( virtual/mpi ) - virtual/blas" - -RDEPEND="${DEPEND} - net-misc/openssh" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="12 JAN 2009 (R3)" -FORTRAN="ifc g77 gfortran" - -pkg_nofetch() { - echo - elog "Please download ${PN}-current.tar.gz from" - elog "${GAMESS_DOWNLOAD}." - elog "Be sure to select the version ${GAMESS_VERSION} tarball!!" - elog "Then move the tarball to" - elog "${DISTDIR}/${P}.tar.gz" - if use qmmm-tinker ; then - elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z" - elog "and place tinker.tar.Z to ${DISTDIR}" - fi - echo -} - -pkg_setup() { - fortran_pkg_setup - - # currently amd64 is only supported with gfortran - if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]]; - then die "You will need gfortran to compile gamess on amd64" - fi - - # note about qmmm-tinker - if use qmmm-tinker; then - einfo "By default MM subsistem is restricted to 1000 atoms" - einfo "if you want larger MM subsystems then you should set" - einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf" - ebeep 5 - fi - - #note about mpi - if use mpi; then - ewarn "" - ewarn "You should adjust rungms script for your mpi implentation" - ewarn "because deafult one will not work" - ewarn "" - fi -} - -src_unpack() { - unpack ${A} - - if use qmmm-tinker; then - mv tinker gamess/ || die "failed to move tinker directory" - fi -} - -src_prepare() { - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/${PN}-20090112.1.gentoo.patch - # select arch - # NOTE: please leave lked alone; it should be good as is!! - cd "${S}" - local active_arch; - if [[ "${ARCH}" == "amd64" ]]; then - active_arch="linux64"; - else - active_arch="linux32"; - fi - sed -e "s:gentoo-target:${active_arch}:" \ - -i comp compall ddi/compddi \ - || die "Failed to select proper architecure" - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - if use hardened && [[ "${FORTRANC}" = "g77" ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # Enable mpi stuff - if use mpi; then - sed -e "s:set COMM = sockets:set COMM = mpi:g" \ - -i ddi/compddi || die "Enabling mpi build failed" - sed -e "s:MPI_INCLUDE_PATH = ' ':MPI_INCLUDE_PATH = '-I/usr/include ':g" \ - -i ddi/compddi || die "Enabling mpi build failed" - sed -e "s:MSG_LIBRARIES='../ddi/libddi.a -lpthread':MSG_LIBRARIES='../ddi/libddi.a -lmpi -lpthread':g" \ - -i lked || die "Enabling mpi build failed" - fi - - # enable NEO - sed -e "s:NEO=false:NEO=true:" -i compall lked || \ - die "Failed to enable NEO code" - # enable GAMESS-qmmm - if use qmmm-tinker; then - sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \ - die "Failed to enable TINKER code" - if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then - einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000" - else - einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM" - sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \ - -i tinker/sizes.i \ - || die "Setting QMMM_GAMESS_MAXMM failed" - sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \ - -i source/inputb.src \ - || die "Setting QMMM_GAMESS_MAXMM failed" - fi - fi - # greate proper activate sourcefile - cp "./tools/actvte.code" "./tools/actvte.f" || \ - die "Failed to create actvte.f" - sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ - die "Failed to perform UNX substitutions in actvte.f" - - # fix GAMESS' compall script to use proper CC - sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(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 [[ "${FORTRANC}" == "ifc" ]]; then - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - elif ! use x86; then - sed -e "s/-malign-double //" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - fi - - # fix up GAMESS' linker script; - sed -e "s/gentoo-g77/${FORTRANC}/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - # fix up the checker scripts for gamess tests - sed -e "s:set GMSPATH:#set GMSPATH:g" \ - -e "s:\$GMSPATH/tools/checktst:.:g" \ - -i tools/checktst/checktst -} - -src_compile() { - # build actvte - cd "${S}"/tools - "${FORTRANC}" -o actvte.x actvte.f || \ - die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${S}" - ./compall || die "compall failed" - - # build the ddi TCP/IP socket stuff - cd ${S}/"ddi" - ./compddi || die "compddi failed" - - # finally, link it all together - cd "${S}" - ./lked || die "lked failed" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi -} - -src_install() { - # the executables - dobin ${PN}.00.x rungms \ - || die "Failed installing binaries" - if use !mpi; then - dobin ddi/ddikick.x \ - || die "Failed installing binaries" - fi - - # the docs - dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${PN}/ericfmt - doins ericfmt.dat || die "Failed installing ericfmt.dat" - - # install mcpdata - insinto /usr/share/${PN}/mcpdata - doins mcpdata/* || die "Failed installing mcpdata" - - # install tinker params in case of qmmm - if use qmmm-tinker ; then - dodoc tinker/simomm.doc || die "Failed installing docs" - insinto /usr/share/${PN} - doins -r tinker/params || die "Failed to install Tinker params" - fi - - # install the tests the user should run, and - # fix up the runscript; also grab a copy of rungms - # so the user is ready to run the tests - insinto /usr/share/${PN}/tests - insopts -m0644 - doins tests/* || die "Failed installing tests" - insopts -m0744 - doins runall || die "Failed installing tests" - doins tools/checktst/checktst tools/checktst/chkabs || \ - die "Failed to install main test checker" - doins tools/checktst/exam* || \ - die "Failed to install individual test files" - - insinto /usr/share/${PN}/neotests - insopts -m0644 - doins -r qmnuc/neotests/* || die "Failed to install NEO tests" -} - -pkg_postinst() { - echo - einfo "Before you use GAMESS for any serious work you HAVE" - einfo "to run the supplied test files located in" - einfo "/usr/share/gamess/tests and check them thoroughly." - einfo "Otherwise all scientific publications resulting from" - einfo "your GAMESS runs should be immediately rejected :)" - einfo "To do so copy the content of /usr/share/gamess/tests" - einfo "to some temporary location and execute './runall'. " - einfo "Then run the checktst script in the same directory to" - einfo "validate the tests." - einfo "Please consult TEST.DOC and the other docs!" - - if [[ "${FORTRANC}" == "ifc" ]]; then - echo - ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" - ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" - ewarn "compilers UNLESS you can run through ALL of the " - ewarn "test cases (see above) successfully." - fi - - echo - einfo "If you want to run on more than a single CPU" - einfo "you will have to acquaint yourself with the way GAMESS" - einfo "does multiprocessor runs and adjust rungms according to" - einfo "your target network architecture." - echo -} diff --git a/sci-chemistry/gamess/gamess-20090112.3.ebuild b/sci-chemistry/gamess/gamess-20090112.3.ebuild deleted file mode 100644 index ec64a9167307..000000000000 --- a/sci-chemistry/gamess/gamess-20090112.3.ebuild +++ /dev/null @@ -1,261 +0,0 @@ -# Copyright 1999-2009 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20090112.3.ebuild,v 1.1 2009/10/23 02:56:50 markusle Exp $ - -inherit eutils toolchain-funcs fortran flag-o-matic - -DESCRIPTION="A powerful quantum chemistry package" -LICENSE="gamess" -HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html" -SRC_URI=" - ${P}.tar.gz - qmmm-tinker? ( tinker.tar.Z )" - -SLOT="0" -# NOTE: PLEASE do not stabilize gamess. It does not make sense -# since the tarball has fetch restrictions and upstream only -# provides the latest version. In other words: As soon as a -# new version comes out the stable version will be useless since -# users can not get at the tarball any more. -KEYWORDS="~amd64 ~ppc ~x86" -IUSE="hardened qmmm-tinker" - -RESTRICT="fetch" - -DEPEND="app-shells/tcsh - hardened? ( sys-apps/paxctl ) - virtual/blas" - -RDEPEND="${DEPEND} - net-misc/openssh" - -S="${WORKDIR}/${PN}" - -GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="12 JAN 2009 (R3)" -FORTRAN="ifc g77 gfortran" - -pkg_nofetch() { - echo - elog "Please download ${PN}-current.tar.gz from" - elog "${GAMESS_DOWNLOAD}." - elog "Be sure to select the version ${GAMESS_VERSION} tarball!!" - elog "Then move the tarball to" - elog "${DISTDIR}/${P}.tar.gz" - if use qmmm-tinker ; then - elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.Z" - elog "and place tinker.tar.Z to ${DISTDIR}" - fi - echo -} - -pkg_setup() { - fortran_pkg_setup - - # currently amd64 is only supported with gfortran - if [[ "${ARCH}" == "amd64" ]] && [[ "${FORTRANC}" != "gfortran" ]]; - then die "You will need gfortran to compile gamess on amd64" - fi - - if use qmmm-tinker; then - einfo "By default MM subsistem is restricted to 1000 atoms" - einfo "if you want larger MM subsystems then you should set" - einfo "QMMM_GAMESS_MAXMM variable to needed value in your make.conf" - ebeep 5 - fi -} - -src_unpack() { - unpack ${A} - - if use qmmm-tinker; then - mv tinker gamess/ || die "failed to move tinker directory" - fi - - # apply LINUX-arch patches to gamess makesfiles - epatch "${FILESDIR}"/${PN}-20090112.1.gentoo.patch - - # select arch - # NOTE: please leave lked alone; it should be good as is!! - cd "${S}" - local active_arch; - if [[ "${ARCH}" == "amd64" ]]; then - active_arch="linux64"; - else - active_arch="linux32"; - fi - sed -e "s:gentoo-target:${active_arch}:" \ - -i comp compall ddi/compddi \ - || die "Failed to select proper architecure" - - # for hardened-gcc let't turn off ssp, since it breakes - # a few routines - if use hardened && [[ "${FORTRANC}" = "g77" ]]; then - FFLAGS="${FFLAGS} -fno-stack-protector-all" - fi - - # enable NEO - sed -e "s:NEO=false:NEO=true:" -i compall lked || \ - die "Failed to enable NEO code" - # enable GAMESS-qmmm - if use qmmm-tinker; then - sed -e "s:TINKER=false:TINKER=true:" -i compall lked || \ - die "Failed to enable TINKER code" - if [ "x$QMMM_GAMESS_MAXMM" == "x" ]; then - einfo "No QMMM_GAMESS_MAXMM set. Using default value = 1000" - else - einfo "Setting QMMM_GAMESS_MAXMM to $QMMM_GAMESS_MAXMM" - sed -e "s:maxatm=1000:maxatm=$QMMM_GAMESS_MAXMM:g" \ - -i tinker/sizes.i \ - || die "Setting QMMM_GAMESS_MAXMM failed" - sed -e "s:MAXATM=1000:MAXATM=$QMMM_GAMESS_MAXMM:g" \ - -i source/inputb.src \ - || die "Setting QMMM_GAMESS_MAXMM failed" - fi - fi - # greate proper activate sourcefile - cp "./tools/actvte.code" "./tools/actvte.f" || \ - die "Failed to create actvte.f" - sed -e "s/^\*UNX/ /" -i "./tools/actvte.f" || \ - die "Failed to perform UNX substitutions in actvte.f" - - # fix GAMESS' compall script to use proper CC - sed -e "s|\$CCOMP -c \$extraflags source/zunix.c|$(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 [[ "${FORTRANC}" == "ifc" ]]; then - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS} -quiet'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - elif ! use x86; then - sed -e "s/-malign-double //" \ - -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - else - sed -e "s/gentoo-OPT = '-O2'/OPT = '${FFLAGS}'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i comp || die "Failed setting up comp script" - fi - - # fix up GAMESS' linker script; - sed -e "s/gentoo-g77/${FORTRANC}/" \ - -e "s/gentoo-LDOPTS=' '/LDOPTS='${LDFLAGS}'/" \ - -i lked || die "Failed setting up lked script" - - # fix up GAMESS' ddi TCP/IP socket build - sed -e "s/gentoo-CC = 'gcc'/CC = '$(tc-getCC)'/" \ - -e "s/gentoo-g77/${FORTRANC}/" \ - -i ddi/compddi || die "Failed setting up compddi script" - - # fix up the checker scripts for gamess tests - sed -e "s:set GMSPATH:#set GMSPATH:g" \ - -e "s:\$GMSPATH/tools/checktst:.:g" \ - -i tools/checktst/checktst -} - -src_compile() { - # build actvte - cd "${S}"/tools - "${FORTRANC}" -o actvte.x actvte.f || \ - die "Failed to compile actvte.x" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS actvte.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi - - # build gamess - cd "${S}" - ./compall || die "compall failed" - - # build the ddi TCP/IP socket stuff - cd ${S}/"ddi" - ./compddi || die "compddi failed" - - # finally, link it all together - cd "${S}" - ./lked || die "lked failed" - - # for hardened (PAX) users and ifc we need to turn - # MPROTECT off - if [[ "${FORTRANC}" == "ifc" ]] && use hardened; then - /sbin/paxctl -PemRxS ${PN}.00.x 2> /dev/null || \ - die "paxctl failed on actvte.x" - fi -} - -src_install() { - # the executables - dobin ${PN}.00.x ddi/ddikick.x rungms \ - || die "Failed installing binaries" - - # the docs - dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" - - # install ericftm - insinto /usr/share/${PN}/ericfmt - doins ericfmt.dat || die "Failed installing ericfmt.dat" - - # install mcpdata - insinto /usr/share/${PN}/mcpdata - doins mcpdata/* || die "Failed installing mcpdata" - - # install tinker params in case of qmmm - if use qmmm-tinker ; then - dodoc tinker/simomm.doc || die "Failed installing docs" - insinto /usr/share/${PN} - doins -r tinker/params || die "Failed to install Tinker params" - fi - - # install the tests the user should run, and - # fix up the runscript; also grab a copy of rungms - # so the user is ready to run the tests - insinto /usr/share/${PN}/tests - insopts -m0644 - doins tests/* || die "Failed installing tests" - insopts -m0744 - doins runall || die "Failed installing tests" - doins tools/checktst/checktst tools/checktst/chkabs || \ - die "Failed to install main test checker" - doins tools/checktst/exam* || \ - die "Failed to install individual test files" - - insinto /usr/share/${PN}/neotests - insopts -m0644 - doins -r qmnuc/neotests/* || die "Failed to install NEO tests" -} - -pkg_postinst() { - echo - einfo "Before you use GAMESS for any serious work you HAVE" - einfo "to run the supplied test files located in" - einfo "/usr/share/gamess/tests and check them thoroughly." - einfo "Otherwise all scientific publications resulting from" - einfo "your GAMESS runs should be immediately rejected :)" - einfo "To do so copy the content of /usr/share/gamess/tests" - einfo "to some temporary location and execute './runall'. " - einfo "Then run the checktst script in the same directory to" - einfo "validate the tests." - einfo "Please consult TEST.DOC and the other docs!" - - if [[ "${FORTRANC}" == "ifc" ]]; then - echo - ewarn "IMPORTANT NOTE: We STRONGLY recommend to stay away" - ewarn "from ifc-9.0 for now and use the ifc-8.1 series of" - ewarn "compilers UNLESS you can run through ALL of the " - ewarn "test cases (see above) successfully." - fi - - echo - einfo "If you want to run on more than a single CPU" - einfo "you will have to acquaint yourself with the way GAMESS" - einfo "does multiprocessor runs and adjust rungms according to" - einfo "your target network architecture." - echo -} diff --git a/sci-chemistry/gamess/gamess-20100325.2.ebuild b/sci-chemistry/gamess/gamess-20101001.1.ebuild index 1518902f22d0..61e8a63f0760 100644 --- a/sci-chemistry/gamess/gamess-20100325.2.ebuild +++ b/sci-chemistry/gamess/gamess-20101001.1.ebuild @@ -1,8 +1,8 @@ # Copyright 1999-2010 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20100325.2.ebuild,v 1.4 2010/08/12 16:10:05 xarthisius Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20101001.1.ebuild,v 1.1 2010/12/07 17:52:17 alexxy Exp $ -EAPI="2" +EAPI="3" inherit eutils toolchain-funcs fortran flag-o-matic @@ -36,7 +36,7 @@ RDEPEND="${CDEPEND} S="${WORKDIR}/${PN}" GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="12 JAN 2009 (R3)" +GAMESS_VERSION="1 OCT 2010 (R1)" FORTRAN="ifc g77 gfortran" pkg_nofetch() { @@ -73,7 +73,6 @@ pkg_setup() { einfo "QMMM_GAMESS_MAXCTYP" einfo "QMMM_GAMESS_MAXHESS" einfo "in your make.conf" - ebeep 5 fi #note about mpi @@ -263,7 +262,7 @@ src_install() { if use qmmm-tinker ; then dodoc tinker/simomm.doc || die "Failed installing docs" insinto /usr/share/${PN} - doins -r tinker/params || die "Failed to install Tinker params" + doins -r tinker/params51 || die "Failed to install Tinker params" fi # install the tests the user should run, and @@ -311,10 +310,4 @@ pkg_postinst() { einfo "does multiprocessor runs and adjust rungms according to" einfo "your target network architecture." echo - - if use qmmm-tinker; then - einfo "You may want to install sci-chemistry/tinker to use addition FF" - einfo "parameters for your qmmm calculations" - echo - fi } |