--- /dev/null
+# ChangeLog for app-sci/gromacs
+# Copyright 2002-2004 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.1 2004/12/24 16:41:38 ribosome Exp $
+
+*gromacs-3.2.1 (24 Dec 2004)
+
+ 24 Dec 2004; Olivier Fisette <ribosome@gentoo.org> +metadata.xml,
+ +gromacs-3.2.1.ebuild:
+ Moved from app-sci/gromacs to sci-chemistry/gromacs.
+
+ 06 Jun 2004; Danny van Dyk <kugelfang@gentoo.org> gromacs-3.2.1.ebuild:
+ Marked stable on amd64.
+
+ 22 Apr 2004; Donnie Berkholz <spyderous@gentoo.org>;
+ -files/gromacs-3.2-all-static-fix.patch, -gromacs-3.1.4-r1.ebuild,
+ -gromacs-3.1.4-r2.ebuild, gromacs-3.2.1.ebuild, -gromacs-3.2.ebuild:
+ Mark 3.2.1 stable on x86. Remove old versions.
+
+ 22 Apr 2004; Donnie Berkholz <spyderous@gentoo.org>;
+ gromacs-3.1.4-r1.ebuild, gromacs-3.2.1.ebuild:
+ Add app-shells/tcsh to dependencies (#48691).
+
+ 22 Apr 2004; Danny van Dyk <kugelfang@gentoo.org> gromacs-3.2.1.ebuild:
+ marked ~amd64
+
+*gromacs-3.2.1 (02 Apr 2004)
+
+ 02 Apr 2004; Donnie Berkholz <spyderous@gentoo.org>; gromacs-3.2.1.ebuild:
+ Version bump, closes #44377.
+
+*gromacs-3.2 (29 Feb 2004)
+
+ 29 Feb 2004; Donnie Berkholz <spyderous@gentoo.org>; gromacs-3.2.ebuild,
+ files/gromacs-3.2-all-static-fix.patch:
+ Version bump. New xml2 USE flag.
+
+*gromacs-3.1.4-r2 (28 Feb 2004)
+
+ 28 Feb 2004; Donnie Berkholz <spyderous@gentoo.org>;
+ gromacs-3.1.4-r2.ebuild:
+ Closing bug #42989 by installing binaries to /usr/bin. Also discovered libs
+ needed to be installed to /usr/lib. Enabled assembly for Alphas too, if any
+ Alpha user ever tries this.
+
+ 04 Oct 2003; Donnie Berkholz <spyderous@gentoo.org>; gromacs-3.1.3.ebuild,
+ gromacs-3.1.4.ebuild:
+ Pulling old versions.
+
+ 04 Oct 2003; Donnie Berkholz <spyderous@gentoo.org>;
+ gromacs-3.1.4-r1.ebuild:
+ Fixing fftw dep. Won't compile against fftw-3 yet, in part because it looks
+ for fftw3.h instead of fftw.h, and in part because MPI doesn't work in fftw-3
+ yet.
+
+*gromacs-3.1.4-r1 (23 Mar 2003)
+
+ 23 Mar 2003; George Shapovalov <george@gentoo.org> gromacs-3.1.4-r1.ebuild :
+ added mpi support, lam-mpi is the only working implementation at the moment.
+ !IMPORTANT!:
+ Since portage cannot at present check whether optional dependencies of dependencies were turned on,
+ please check yourself that gromacs and fftw have identical mpi setting.
+ Generally USE="mpi" emerge gromacs should work fine if you did not install fftw previously (with
+ different mpi off for example).
+
+*gromacs-3.1.4 (08 Nov 2002)
+
+ 08 Nov 2002; George Shapovalov <george@gentoo.org> gromacs-3.1.4.ebuild, files/digest-gromacs-3.1.4 :
+
+ new version.
+ !!!IMPORTANT!!!
+ I changed --prefix to point to /usr for FHS compliance.
+ Now the binaries and the libs are getting installed into
+ /usr/i686-pc-linux-gnu/{bin,lib} correspondingly and the data into /usr/share/gromacs-${PV}
+ This seems to fit well in the existing direcory structure and does not conflict with gcc.
+
+*gromacs-3.1.3 (27 Apr 2002)
+
+ 27 Apr 2002; George Shapovalov <george@gentoo.org> all_files :
+
+ initial release.
--- /dev/null
+# Copyright 1999-2004 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.2.1.ebuild,v 1.1 2004/12/24 16:41:38 ribosome Exp $
+
+inherit eutils
+
+IUSE="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"
+
+#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="=dev-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 )"
+
+src_compile() {
+#!!!Please note!!!
+#for troublesome work gromacs should be compiled with the same mpi setting as fftw.
+#Unfortunately portage cannot trace optional dependencies of dependencies at present.
+#Until this (planned) feature is completed, please try to do corresponding check yourself.
+ local myconf
+
+ # Enable asm on Alphas
+ if [ "${ARCH}" = "alpha" ]
+ then
+ myconf="${myconf} --enable-axp-asm"
+ fi
+
+ # 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` \
+ ${myconf} || die "configure failed"
+
+ # `use_enable static all-static` \
+
+ emake || die
+}
+
+src_install () {
+ make DESTDIR=${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}
+}
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