(#109184) Bump. Main change in ebuild is adding a check for fftw built w/ mpi if trying to build w/ mpi. One of the more interesting upstream changes is the addition of x86-64 and ia64 assembly.

(Portage version: 2.0.53_rc5)

3 files changed, 82 insertions, 1 deletions

diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog
index d2c5eb0dc8d1..9aebaf3c4a3d 100644
--- a/sci-chemistry/gromacs/ChangeLog
+++ b/sci-chemistry/gromacs/ChangeLog
@@ -1,6 +1,13 @@
 # ChangeLog for sci-chemistry/gromacs
 # Copyright 2002-2005 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.5 2005/08/05 15:55:41 omkhar Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.6 2005/10/14 00:44:11 spyderous Exp $
+
+*gromacs-3.3 (14 Oct 2005)
+
+  14 Oct 2005; Donnie Berkholz <spyderous@gentoo.org>; +gromacs-3.3.ebuild:
+  (#109184) Bump. Main change in ebuild is adding a check for fftw built w/
+  mpi if trying to build w/ mpi. One of the more interesting upstream changes
+  is the addition of x86-64 and ia64 assembly.
 
   05 Aug 2005; <omkhar@gentoo.org> +files/gromacs-ppc64-altivec.patch,
   gromacs-3.2.1-r1.ebuild:
diff --git a/sci-chemistry/gromacs/files/digest-gromacs-3.3 b/sci-chemistry/gromacs/files/digest-gromacs-3.3
new file mode 100644
index 000000000000..757b2815589c
--- /dev/null
+++ b/sci-chemistry/gromacs/files/digest-gromacs-3.3
@@ -0,0 +1 @@
+MD5 99ea6f25a89f1511f51c350a66a2fdc4 gromacs-3.3.tar.gz 5906342
diff --git a/sci-chemistry/gromacs/gromacs-3.3.ebuild b/sci-chemistry/gromacs/gromacs-3.3.ebuild
new file mode 100644
index 000000000000..98139b6e71b0
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-3.3.ebuild
@@ -0,0 +1,73 @@
+# Copyright 1999-2005 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.3.ebuild,v 1.1 2005/10/14 00:44:11 spyderous Exp $
+
+inherit eutils
+
+IUSE="altivec mpi xml2"
+
+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"
+
+#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
+	xml2? ( 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
+}
+
+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 xml2 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}
+}