Version bump. Ebuild now inherits the fortran.eclass and forces the use of g77 since gfortran is presently missing some of the fortran intrinsics needed by gromacs. See bug #141672.

Package-Manager: portage-2.1.1_pre4-r1

6 files changed, 115 insertions, 12 deletions

diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog
index a609af130fb4..537011a8a292 100644
--- a/sci-chemistry/gromacs/ChangeLog
+++ b/sci-chemistry/gromacs/ChangeLog
@@ -1,6 +1,13 @@
 # ChangeLog for sci-chemistry/gromacs
 # Copyright 2002-2006 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.10 2006/08/05 05:10:29 dberkholz Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.11 2006/08/08 02:54:41 markusle Exp $
+
+*gromacs-3.3.1 (08 Aug 2006)
+
+  08 Aug 2006; Markus Dittrich <markusle@gentoo.org> +gromacs-3.3.1.ebuild:
+  Version bump. Ebuild now inherits the fortran.eclass and forces
+  the use of g77 since gfortran is presently missing some of the 
+  fortran intrinsics needed by gromacs. See bug #141672.
 
   05 Aug 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml:
   Remove myself as maintainer, anyone feel free to work on this, although I'll
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index a912a5abf25b..aacdd9ad660d 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -2,7 +2,8 @@ AUX gromacs-ppc64-altivec.patch 571 RMD160 e6bdccd29a29fb9ee85f0ca4a15f2ea229b6f
 MD5 46d715de402fc04d726086455ba7f074 files/gromacs-ppc64-altivec.patch 571
 RMD160 e6bdccd29a29fb9ee85f0ca4a15f2ea229b6f52a files/gromacs-ppc64-altivec.patch 571
 SHA256 1e60a3a12cfd706af1860ca2ff36074291540f8ffa3616636eb612037f0611c3 files/gromacs-ppc64-altivec.patch 571
-DIST gromacs-3.2.1.tar.gz 3302723
+DIST gromacs-3.2.1.tar.gz 3302723 RMD160 778fb44b4b113eb5ba6e758884276165a8f003e9 SHA1 ddc86120c578e1147daf6e2f849da2096d75469b SHA256 de85710553202e17a3ac67049d2cf51117939d3d8944a34aa0909aa3771bef53
+DIST gromacs-3.3.1.tar.gz 7992897 RMD160 48e6f9098ac4f5b834f4beb050846c60aea18fff SHA1 8c67ee772cadf93067b3c8bcec65d7b3520df1dc SHA256 3df40151ff5364fab1c4d8692ec247d8245437e954882a803178cbe6b812d81f
 DIST gromacs-3.3.tar.gz 5906342
 EBUILD gromacs-3.2.1-r1.ebuild 1975 RMD160 ff5dfc572d27eda698c76845a88f58422bfabccc SHA1 c0b27b9543c669cb59d65a0c6cf4d4994c51acef SHA256 b5b43f7f1d032e64f95b1247530404556db7a57e623c9ceaf4384f2c7f65b0ef
 MD5 9b6492c32d8c96d94266e78f314fdcf4 gromacs-3.2.1-r1.ebuild 1975
@@ -12,24 +13,31 @@ EBUILD gromacs-3.2.1.ebuild 1897 RMD160 1abe85e471969fcde5ee6a714b76d820418178f0
 MD5 5af09df5d0c864672c46c64a841c0177 gromacs-3.2.1.ebuild 1897
 RMD160 1abe85e471969fcde5ee6a714b76d820418178f0 gromacs-3.2.1.ebuild 1897
 SHA256 7785a56bace8bbef4bdec432128c9d88d2427b667645790ea78df90929074c20 gromacs-3.2.1.ebuild 1897
+EBUILD gromacs-3.3.1.ebuild 2163 RMD160 b7748b8989987d6acb0562e744702e38f79acd47 SHA1 fa5febc72867f35d1cc9714f558a9a2c9ed36353 SHA256 cabc59520dd654c54b45aa9175785e57d8826d15f93868efeadd9a895a940306
+MD5 a4e8a17060ded547ec8d8288bbbc3594 gromacs-3.3.1.ebuild 2163
+RMD160 b7748b8989987d6acb0562e744702e38f79acd47 gromacs-3.3.1.ebuild 2163
+SHA256 cabc59520dd654c54b45aa9175785e57d8826d15f93868efeadd9a895a940306 gromacs-3.3.1.ebuild 2163
 EBUILD gromacs-3.3.ebuild 1956 RMD160 3ff47faef23a3860b42d2fec7c2fa0f845ccab2a SHA1 862e3823e1439a00d6c217e7c8ae40a25570a2cf SHA256 4c51f3241c5d14d8aec8037c2f07f6a17ccbbb4189684c9f67a3a55d7fe02eeb
 MD5 d963556dde12c545dc60726f29fd3128 gromacs-3.3.ebuild 1956
 RMD160 3ff47faef23a3860b42d2fec7c2fa0f845ccab2a gromacs-3.3.ebuild 1956
 SHA256 4c51f3241c5d14d8aec8037c2f07f6a17ccbbb4189684c9f67a3a55d7fe02eeb gromacs-3.3.ebuild 1956
-MISC ChangeLog 4292 RMD160 28e11251146225670f79edfd2364ba240cab3aed SHA1 fb36af19dd840cf86843e43e2d22499865d33dc6 SHA256 e88092b6ef20d53cf6dbcaf84ecb3df30341f37352818f5ff93a4cd40f8db1f2
-MD5 7258411bcab30e9405c0928769112ae0 ChangeLog 4292
-RMD160 28e11251146225670f79edfd2364ba240cab3aed ChangeLog 4292
-SHA256 e88092b6ef20d53cf6dbcaf84ecb3df30341f37352818f5ff93a4cd40f8db1f2 ChangeLog 4292
+MISC ChangeLog 4587 RMD160 786f7e2dc922139f6649a1c7813ba6cd1a6aac3e SHA1 2c10bf81e550a6cb3b4d1bce73b37f5263d0f7a9 SHA256 5833d9c5099fd3f2da21a1123fbe074bac4a4831b9e09129a1b10c3ace1f6e51
+MD5 a91ebf27a087b20fb06e49ae12075542 ChangeLog 4587
+RMD160 786f7e2dc922139f6649a1c7813ba6cd1a6aac3e ChangeLog 4587
+SHA256 5833d9c5099fd3f2da21a1123fbe074bac4a4831b9e09129a1b10c3ace1f6e51 ChangeLog 4587
 MISC metadata.xml 156 RMD160 dc078172bfebcb25d69bdf8731714f9cce9d3e36 SHA1 da2b240a255820145b7c83a5c48e45b96b7e9ee6 SHA256 5d22100902db7507a5b5493dd4a66cdb08025faf80a2c0b75e6392315c47f900
 MD5 8c623e53daafa025137077c6b65815bd metadata.xml 156
 RMD160 dc078172bfebcb25d69bdf8731714f9cce9d3e36 metadata.xml 156
 SHA256 5d22100902db7507a5b5493dd4a66cdb08025faf80a2c0b75e6392315c47f900 metadata.xml 156
-MD5 e6cada3bcb0c80d058e7be754fde4612 files/digest-gromacs-3.2.1 66
-RMD160 c92c68bbcc6f9c7085125e30af17d94e0d7b19d3 files/digest-gromacs-3.2.1 66
-SHA256 11594869d0d2e577ac45db9f6a208e9fcc4ccb33ae341461187297b8d5c2f8cf files/digest-gromacs-3.2.1 66
-MD5 e6cada3bcb0c80d058e7be754fde4612 files/digest-gromacs-3.2.1-r1 66
-RMD160 c92c68bbcc6f9c7085125e30af17d94e0d7b19d3 files/digest-gromacs-3.2.1-r1 66
-SHA256 11594869d0d2e577ac45db9f6a208e9fcc4ccb33ae341461187297b8d5c2f8cf files/digest-gromacs-3.2.1-r1 66
+MD5 5610b09ddd25c07046dc98731e997221 files/digest-gromacs-3.2.1 244
+RMD160 5967b1bae7c1d24be5d9f0dce62b256f6f084cc7 files/digest-gromacs-3.2.1 244
+SHA256 c24822d0c5dd0545585fa9ebe51c7a1126da729c375ca035c3baaddd5d2d454b files/digest-gromacs-3.2.1 244
+MD5 5610b09ddd25c07046dc98731e997221 files/digest-gromacs-3.2.1-r1 244
+RMD160 5967b1bae7c1d24be5d9f0dce62b256f6f084cc7 files/digest-gromacs-3.2.1-r1 244
+SHA256 c24822d0c5dd0545585fa9ebe51c7a1126da729c375ca035c3baaddd5d2d454b files/digest-gromacs-3.2.1-r1 244
 MD5 b35c347e16c4563524f8cacd04a61f33 files/digest-gromacs-3.3 64
 RMD160 47474a9eacd1d4e08149437b2f7ce587044c68f3 files/digest-gromacs-3.3 64
 SHA256 590f94df114cae1a0a53387dfead13fadd4cad00003a6b3f454f2ae1a7f3e6e9 files/digest-gromacs-3.3 64
+MD5 0ad487900dfecda21c7258f45d995525 files/digest-gromacs-3.3.1 244
+RMD160 427f90b98362a786e7d5fca69d9069742b943ebf files/digest-gromacs-3.3.1 244
+SHA256 2eaa348fdc15b37c1fb15fb5394f6a26578c22bfd21ea4e719ba6308bbab40fc files/digest-gromacs-3.3.1 244
diff --git a/sci-chemistry/gromacs/files/digest-gromacs-3.2.1 b/sci-chemistry/gromacs/files/digest-gromacs-3.2.1
index a81d8da1b86b..8b61dbb9179c 100644
--- a/sci-chemistry/gromacs/files/digest-gromacs-3.2.1
+++ b/sci-chemistry/gromacs/files/digest-gromacs-3.2.1
@@ -1 +1,3 @@
 MD5 d298386495f6ee39b3155ce951984485 gromacs-3.2.1.tar.gz 3302723
+RMD160 778fb44b4b113eb5ba6e758884276165a8f003e9 gromacs-3.2.1.tar.gz 3302723
+SHA256 de85710553202e17a3ac67049d2cf51117939d3d8944a34aa0909aa3771bef53 gromacs-3.2.1.tar.gz 3302723
diff --git a/sci-chemistry/gromacs/files/digest-gromacs-3.2.1-r1 b/sci-chemistry/gromacs/files/digest-gromacs-3.2.1-r1
index a81d8da1b86b..8b61dbb9179c 100644
--- a/sci-chemistry/gromacs/files/digest-gromacs-3.2.1-r1
+++ b/sci-chemistry/gromacs/files/digest-gromacs-3.2.1-r1
@@ -1 +1,3 @@
 MD5 d298386495f6ee39b3155ce951984485 gromacs-3.2.1.tar.gz 3302723
+RMD160 778fb44b4b113eb5ba6e758884276165a8f003e9 gromacs-3.2.1.tar.gz 3302723
+SHA256 de85710553202e17a3ac67049d2cf51117939d3d8944a34aa0909aa3771bef53 gromacs-3.2.1.tar.gz 3302723
diff --git a/sci-chemistry/gromacs/files/digest-gromacs-3.3.1 b/sci-chemistry/gromacs/files/digest-gromacs-3.3.1
new file mode 100644
index 000000000000..dc4a56cb42ec
--- /dev/null
+++ b/sci-chemistry/gromacs/files/digest-gromacs-3.3.1
@@ -0,0 +1,3 @@
+MD5 1af34a99950813ca7cf893253c447cd1 gromacs-3.3.1.tar.gz 7992897
+RMD160 48e6f9098ac4f5b834f4beb050846c60aea18fff gromacs-3.3.1.tar.gz 7992897
+SHA256 3df40151ff5364fab1c4d8692ec247d8245437e954882a803178cbe6b812d81f gromacs-3.3.1.tar.gz 7992897
diff --git a/sci-chemistry/gromacs/gromacs-3.3.1.ebuild b/sci-chemistry/gromacs/gromacs-3.3.1.ebuild
new file mode 100644
index 000000000000..28aa7591c039
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-3.3.1.ebuild
@@ -0,0 +1,81 @@
+# Copyright 1999-2006 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.3.1.ebuild,v 1.1 2006/08/08 02:54:41 markusle Exp $
+
+inherit eutils fortran
+
+IUSE="altivec mpi xml"
+
+DESCRIPTION="The ultimate molecular dynamics simulation package"
+SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
+HOMEPAGE="http://www.gromacs.org/"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~x86 ~amd64 ~ppc64"
+
+# gromacs uses fortran intrinsics such as RSHIFT that
+# are currently missing from gfortran; hence we need
+# to require g77 for the time being (see bug #141672).
+FORTRAN="g77"
+
+
+#mpi is a local USE flag now
+#May become official when situation with mpich is cleared (now the only mpi implementation awailable is lam-mpi)
+DEPEND="=sci-libs/fftw-2.1*
+	mpi? ( >=sys-cluster/lam-mpi-6.5.6 )
+	>=sys-devel/binutils-2.10.91.0.2
+	app-shells/tcsh
+	xml? ( dev-libs/libxml2 )"
+
+pkg_setup() {
+	# !!!Please note!!!
+	# for troublesome work gromacs should be compiled with the same mpi setting
+	# as fftw.
+	if use mpi; then
+		if ! built_with_use =sci-libs/fftw-2.1* mpi; then
+			die "=sci-libs/fftw-2.1* must be built with USE=mpi."
+		fi
+	fi
+
+	fortran_pkg_setup
+}
+
+src_unpack() {
+	unpack ${A}
+	if use ppc64 && use altivec ; then
+		epatch ${FILESDIR}/${PN}-ppc64-altivec.patch
+	fi
+}
+
+src_compile() {
+	# static should work but something's broken.
+	# gcc spec file may be screwed up.
+	# Static linking should try -lgcc instead of -lgcc_s.
+	# For more info:
+	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
+	econf \
+		--enable-fortran \
+		--datadir=/usr/share/${P} \
+		--bindir=/usr/bin \
+		--libdir=/usr/lib \
+		$(use_with xml) \
+		$(use_enable mpi) \
+		$(use_enable altivec ppc-altivec) \
+		$(use_enable alpha axp-asm) || die "configure failed"
+
+#		$(use_enable static all-static) \
+
+	emake || die
+}
+
+src_install () {
+	make DESTDIR=${D} install || die
+
+	# Install documentation.
+	dodoc AUTHORS COPYING INSTALL README
+
+	#move html docs under /usr/share/doc
+	#and leave examples and templates under /usr/gromacs...
+	mv ${D}/usr/share/${P}/html ${D}/usr/share/doc/${PF}
+}