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.

(Portage version: 2.1.1_pre4-r1)

5 files changed, 96 insertions, 1 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/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}
+}