Initial import of gromacs.

git-svn-id: http://overlays.gentoo.org/svn/proj/science/overlay@513 32389bae-6d03-0410-99cf-db05cde120eb

8 files changed, 428 insertions, 0 deletions

diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog
new file mode 100644
index 000000000..5acc3552d
--- /dev/null
+++ b/sci-chemistry/gromacs/ChangeLog
@@ -0,0 +1,141 @@
+# ChangeLog for sci-chemistry/gromacs
+# Copyright 2002-2007 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.18 2007/02/24 19:06:05 armin76 Exp $
+
+  24 Feb 2007; Raúl Porcel <armin76@gentoo.org> gromacs-3.3.1-r1.ebuild:
+  x86 stable wrt bug 168182
+
+  23 Feb 2007; Markus Rothe <corsair@gentoo.org> gromacs-3.3.1-r1.ebuild:
+  Stable on ppc64; bug #168182
+
+  07 Jan 2007; Danny van Dyk <kugelfang@gentoo.org> -gromacs-3.2.1.ebuild,
+  -gromacs-3.3.ebuild, -gromacs-3.3.1.ebuild:
+  QA: Removed unused versions.
+
+  20 Dec 2006; Jeff Gardner <je_fro@gentoo.org> gromacs-3.3.1-r1.ebuild:
+  Small fix of DEPEND
+
+  20 Dec 2006; Jeff Gardner <je_fro@gentoo.org> ChangeLog:
+  Many thanks to Rene Meier, Shvetsov Alexey Mathias Weigt, dawe, and Mike
+  Hlavac for their contributions to gromacs-3.3.1-r1.
+
+*gromacs-3.3.1-r1 (17 Dec 2006)
+
+  17 Dec 2006; Jeff Gardner <je_fro@gentoo.org> +gromacs-3.3.1-r1.ebuild:
+  Fixup to address bugs 135146 118421 and 147614.
+
+  20 Sep 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml:
+  (#148281) Change herd to sci-chemistry from sci.
+
+*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
+  continue to do so as well.
+
+  07 Jul 2006; Donnie Berkholz <dberkholz@gentoo.org>; metadata.xml:
+  Update to my new email address.
+
+  25 Jun 2006; Donnie Berkholz <dberkholz@gentoo.org>; gromacs-3.2.1.ebuild,
+  gromacs-3.2.1-r1.ebuild, gromacs-3.3.ebuild:
+  (#116346) Change xml2 USE flag to xml.
+
+  07 May 2006; Markus Rothe <corsair@gentoo.org> gromacs-3.2.1-r1.ebuild:
+  Stable on ppc64; bug #89969
+
+*gromacs-3.3 (14 Oct 2005)
+
+  14 Oct 2005; Donnie Berkholz <dberkholz@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:
+  Added patch back as binary due to metatags. Made sure patch only applies when ppc64 && altivec
+
+*gromacs-3.2.1-r1 (04 Aug 2005)
+
+  04 Aug 2005; <omkhar@gentoo.org> +files/gromacs-ppc64-altivec.patch,
+  +gromacs-3.2.1-r1.ebuild:
+  Added ppc64 support and altivec support
+
+  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 <dberkholz@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 <dberkholz@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 <dberkholz@gentoo.org>; gromacs-3.2.1.ebuild:
+  Version bump, closes #44377.
+
+*gromacs-3.2 (29 Feb 2004)
+
+  29 Feb 2004; Donnie Berkholz <dberkholz@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 <dberkholz@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 <dberkholz@gentoo.org>; gromacs-3.1.3.ebuild,
+  gromacs-3.1.4.ebuild:
+  Pulling old versions.
+
+  04 Oct 2003; Donnie Berkholz <dberkholz@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. 
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
new file mode 100644
index 000000000..7de410f42
--- /dev/null
+++ b/sci-chemistry/gromacs/Manifest
@@ -0,0 +1,31 @@
+AUX gromacs-alpha-axp_asm.patch 613 RMD160 56a617d34b9aa96f71cb84124271107d56557773 SHA1 96518a8fa20c0d597b5cb26b843f28f26d998942 SHA256 d6ae7d258e975a0c12a8b09bef11874eb0e25d4708f299b3e265c97ada69afee
+MD5 aa14e5e53e2eb5409072fd53896b4578 files/gromacs-alpha-axp_asm.patch 613
+RMD160 56a617d34b9aa96f71cb84124271107d56557773 files/gromacs-alpha-axp_asm.patch 613
+SHA256 d6ae7d258e975a0c12a8b09bef11874eb0e25d4708f299b3e265c97ada69afee files/gromacs-alpha-axp_asm.patch 613
+AUX gromacs-ppc64-altivec.patch 571 RMD160 e6bdccd29a29fb9ee85f0ca4a15f2ea229b6f52a SHA1 fe059c262d4fdbc9b918769dc88dd8a2ed177b6b SHA256 1e60a3a12cfd706af1860ca2ff36074291540f8ffa3616636eb612037f0611c3
+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-3.3.1.tar.gz 7992897 RMD160 48e6f9098ac4f5b834f4beb050846c60aea18fff SHA1 8c67ee772cadf93067b3c8bcec65d7b3520df1dc SHA256 3df40151ff5364fab1c4d8692ec247d8245437e954882a803178cbe6b812d81f
+EBUILD gromacs-3.3.1-r1.ebuild 5664 RMD160 4690778acca511b06f43f0200a8050ab4fd26d17 SHA1 3e9adea7bac1b2287994ac52f7ce8a0ea1ad0c38 SHA256 9e737cdf7f38fd197ba1f680f8f917d2fa24f729f6b4232d2fb95461291d176b
+MD5 6bf8605d1e84c66c01f12922ecfca3a8 gromacs-3.3.1-r1.ebuild 5664
+RMD160 4690778acca511b06f43f0200a8050ab4fd26d17 gromacs-3.3.1-r1.ebuild 5664
+SHA256 9e737cdf7f38fd197ba1f680f8f917d2fa24f729f6b4232d2fb95461291d176b gromacs-3.3.1-r1.ebuild 5664
+EBUILD gromacs-3.3.1-r2.ebuild 5755 RMD160 5eff4fee68e59cdbb92169eb6271abc6f19f7686 SHA1 78ef38b21b4e5c30cc4a40c05df9440d1ff8acfc SHA256 a83f1d84c67f774415b9ed42af681e34c63c8f027cde354f4dcf0e03c48d4dee
+MD5 e80cf40a6a1a956dbb4bf3564c0931a8 gromacs-3.3.1-r2.ebuild 5755
+RMD160 5eff4fee68e59cdbb92169eb6271abc6f19f7686 gromacs-3.3.1-r2.ebuild 5755
+SHA256 a83f1d84c67f774415b9ed42af681e34c63c8f027cde354f4dcf0e03c48d4dee gromacs-3.3.1-r2.ebuild 5755
+MISC ChangeLog 5512 RMD160 ab730049dbcc0d5975997975203d3fb6d1f08db9 SHA1 a892d21ea57c04a5ff8866e8413bbb32f88480a3 SHA256 09f9e040fd8ad3529a4df9e177db8523a408bb618d829616d047a192578cc6b0
+MD5 9a1746c3ba42b31e8c478b0d6c8c86d8 ChangeLog 5512
+RMD160 ab730049dbcc0d5975997975203d3fb6d1f08db9 ChangeLog 5512
+SHA256 09f9e040fd8ad3529a4df9e177db8523a408bb618d829616d047a192578cc6b0 ChangeLog 5512
+MISC metadata.xml 166 RMD160 4452298fd03e7c9395d1182bfe69d60a14144af6 SHA1 cb0b513473c0348f4f6f6cd9a132e4884155fddb SHA256 84c92b49702daf95eace8d2765215cbd8650da4ef776f9f700b5ce3785dec852
+MD5 43628e9f5743b5c3b018a82669a76bc7 metadata.xml 166
+RMD160 4452298fd03e7c9395d1182bfe69d60a14144af6 metadata.xml 166
+SHA256 84c92b49702daf95eace8d2765215cbd8650da4ef776f9f700b5ce3785dec852 metadata.xml 166
+MD5 0ad487900dfecda21c7258f45d995525 files/digest-gromacs-3.3.1-r1 244
+RMD160 427f90b98362a786e7d5fca69d9069742b943ebf files/digest-gromacs-3.3.1-r1 244
+SHA256 2eaa348fdc15b37c1fb15fb5394f6a26578c22bfd21ea4e719ba6308bbab40fc files/digest-gromacs-3.3.1-r1 244
+MD5 0ad487900dfecda21c7258f45d995525 files/digest-gromacs-3.3.1-r2 244
+RMD160 427f90b98362a786e7d5fca69d9069742b943ebf files/digest-gromacs-3.3.1-r2 244
+SHA256 2eaa348fdc15b37c1fb15fb5394f6a26578c22bfd21ea4e719ba6308bbab40fc files/digest-gromacs-3.3.1-r2 244
diff --git a/sci-chemistry/gromacs/files/digest-gromacs-3.3.1-r1 b/sci-chemistry/gromacs/files/digest-gromacs-3.3.1-r1
new file mode 100644
index 000000000..dc4a56cb4
--- /dev/null
+++ b/sci-chemistry/gromacs/files/digest-gromacs-3.3.1-r1
@@ -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/files/digest-gromacs-3.3.1-r2 b/sci-chemistry/gromacs/files/digest-gromacs-3.3.1-r2
new file mode 100644
index 000000000..dc4a56cb4
--- /dev/null
+++ b/sci-chemistry/gromacs/files/digest-gromacs-3.3.1-r2
@@ -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/files/gromacs-alpha-axp_asm.patch b/sci-chemistry/gromacs/files/gromacs-alpha-axp_asm.patch
new file mode 100644
index 000000000..071b11f4b
--- /dev/null
+++ b/sci-chemistry/gromacs/files/gromacs-alpha-axp_asm.patch
@@ -0,0 +1,11 @@
+diff -Naur gromacs-3.2.1/src/gmxlib/Makefile.in gromacs-3.2.1-new/src/gmxlib/Makefile.in
+--- gromacs-3.2.1/src/gmxlib/Makefile.in	2004-03-01 20:49:02.000000000 +0100
++++ gromacs-3.2.1-new/src/gmxlib/Makefile.in	2006-05-30 17:40:33.000000000 +0200
+@@ -301,6 +301,7 @@
+ LTF77COMPILE = $(LIBTOOL) --mode=compile $(F77) $(AM_FFLAGS) $(FFLAGS)
+ F77LD = $(F77)
+ CCASCOMPILE = $(CCAS) $(AM_CCASFLAGS) $(CCASFLAGS)
++LTASCOMPILE = $(LIBTOOL) --mode=compile $(AS) $(AM_ASFLAGS) $(ASFLAGS)
+ LTCCASCOMPILE = $(LIBTOOL) --mode=compile $(CCAS) $(AM_CCASFLAGS) \
+ 	$(CCASFLAGS)
+ DIST_SOURCES = $(libgmx@LIBSUFFIX@_la_SOURCES) \
diff --git a/sci-chemistry/gromacs/files/gromacs-ppc64-altivec.patch b/sci-chemistry/gromacs/files/gromacs-ppc64-altivec.patch
new file mode 100644
index 000000000..d170bbd70
--- /dev/null
+++ b/sci-chemistry/gromacs/files/gromacs-ppc64-altivec.patch
@@ -0,0 +1,18 @@
+diff -Naur gromacs-3.2.1/include/ppc_altivec.h gromacs-3.2.1-new/include/ppc_altivec.h
+--- gromacs-3.2.1/include/ppc_altivec.h	2003-11-18 02:41:58.000000000 -0600
++++ gromacs-3.2.1-new/include/ppc_altivec.h	2005-08-04 13:42:05.000000000 -0500
+@@ -33,6 +33,14 @@
+ #ifndef _ppc_altivec_h
+ #define _ppc_altivec_h
+ 
++#if !defined(__APPLE_ALTIVEC__) 
++#include <altivec.h>
++#ifdef bool
++#undef bool
++#define bool int
++#endif
++#endif
++
+ static char *SRCID_ppc_altivec_h = "$Id: ppc_altivec.h,v 1.7 2003/11/18 08:41:58 lindahl Exp $";
+ #ifdef HAVE_CONFIG_H
+ #include <config.h>
diff --git a/sci-chemistry/gromacs/gromacs-3.3.1-r1.ebuild b/sci-chemistry/gromacs/gromacs-3.3.1-r1.ebuild
new file mode 100644
index 000000000..601eb4555
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-3.3.1-r1.ebuild
@@ -0,0 +1,216 @@
+# Copyright 1999-2007 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-r1.ebuild,v 1.4 2007/02/24 19:06:05 armin76 Exp $
+
+inherit eutils fortran multilib
+
+IUSE="3dnow X altivec double-precision mpi sse sse2"
+
+# mopac7 qm/mm is broken until we can get files from
+# http://md.chem.rug.nl/~groenhof/qmmm.html
+# or somewhere else...
+
+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="~alpha ~amd64 ppc64 ~sparc x86"
+
+DEPEND=">=sci-libs/fftw-3.0.1
+	mpi? ( virtual/mpi )
+	>=sys-devel/binutils-2.12
+	app-shells/tcsh
+	X? ( x11-libs/libX11
+		x11-libs/libXt
+		x11-libs/libXp
+		x11-libs/libXext
+		x11-proto/xproto
+		virtual/motif )"
+
+src_unpack() {
+
+	unpack ${A}
+	if use ppc64 && use altivec ; then
+		epatch "${FILESDIR}"/${PN}-ppc64-altivec.patch
+	fi
+
+	if use alpha ; then
+		epatch ${FILESDIR}/${PN}-alpha-axp_asm.patch
+	fi
+
+	cd "${S}"
+
+# Fix a typo in a couple of files.
+	sed -e "s:_nb_kerne010_x86_64_sse2:_nb_kernel010_x86_64_sse2:" \
+		-i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.intel_syntax.s \
+		-i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.s \
+		|| die "Failed to fix sse2 typo."
+
+	sed -e "s:+0f:-f:" -i share/tutor/gmxdemo/demo \
+		|| die "Failed to fixup demo script."
+
+# Fix a sandbox violation that occurs when re-emerging with mpi.
+	sed "/libdir=\"\$(libdir)\"/ a\	temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \
+	-i src/tools/Makefile.am \
+	|| die "sed tools/Makefile.am failed"
+
+	sed -e "s:\$\$libdir:\$temp_libdir:" \
+	-i src/tools/Makefile.am \
+	|| die "sed tools/Makefile.am failed"
+
+	cd "${WORKDIR}" && mv ${P} ${P}-single ;
+
+	use double-precision && cp -prP ${P}-single ${P}-double ;
+
+	if use mpi ; then
+		cp -prP ${P}-single ${P}-single-mpi
+		use double-precision && cp -prP ${P}-double ${P}-double-mpi
+	fi
+}
+
+src_compile() {
+	# static should work but something's broken.
+	# gcc spec file may be screwed up.
+	# Static linking should try -lgcc instead of -lgcc_s.
+	# For more info:
+	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
+
+# We will compile single precision by default, and suffix double-precision with _d.
+# Sparc is the only arch I can test on that needs to use fortran.
+local myconf ;
+
+case "${ARCH}" in
+
+	x86)
+			myconf="$myconf $(use_enable sse ia32-sse)"
+			myconf="$myconf $(use_enable sse2 ia32-sse)"
+			myconf="$myconf $(use_enable 3dnow ia32-3dnow)"
+
+# If you don't enable at least one of the above, you must use g77, not gfortran.
+			if ! use sse && ! use sse2 && ! use 3dnow ; then
+
+				if ! has_version "=sys-devel/gcc-3*" ; then
+					die "If you must run gromacs without sse (not recommended) gfortran will not work."
+				else myconf="$myconf --enable-fortran" && fortran_pkg_setup
+
+				fi
+			fi
+		;;
+
+	amd64)
+			myconf="$myconf --enable-x86-64-sse"
+		;;
+
+	ppc)
+			if use altivec ; then
+				myconf="$myconf --enable-ppc-altivec --disable-fortran"
+			else
+				if ! has_version "=sys-devel/gcc-3*" ; then
+
+					die "If you must run gromacs without sse (not recommended) gfortran will not work."
+				fi
+				myconf="$myconf --enable-fortran" && fortran_pkg_setup
+			fi
+		;;
+
+	ppc64)
+			if use altivec ; then
+				myconf="$myconf --enable-ppc-altivec --disable-fortran"
+			else
+				if ! has_version "=sys-devel/gcc-3*" ; then
+					die "If you must run gromacs without sse (not recommended) gfortran will not work."
+				fi
+				myconf="$myconf --enable-fortran" && fortran_pkg_setup
+			fi
+		;;
+
+	sparc)
+			if ! has_version "=sys-devel/gcc-3*" ; then
+
+				die "If you must run gromacs without sse (not recommended) gfortran will not work."
+			else
+				myconf="$myconf --enable-fortran" && fortran_pkg_setup
+			fi
+		;;
+
+	ia64)
+			myconf="$myconf --enable-ia64-asm"
+		;;
+
+	alpha)
+			myconf="$myconf --enable-axp-asm"
+		;;
+
+esac
+
+myconf="--enable-shared \
+		--datadir=/usr/share \
+		--bindir=/usr/bin \
+		--libdir=/usr/$(get_libdir) \
+		--with-fft=fftw3 \
+		$(use_with X x) \
+		${myconf}"
+
+#		$(use_with mopac7 qmmm-mopac) \
+
+cd "${WORKDIR}"/${P}-single
+	econf ${myconf} --enable-float || die "configure single-precision failed"
+
+	emake || die "emake single failed"
+
+	if use mpi ; then
+		cd "${WORKDIR}"/${P}-single-mpi
+		econf ${myconf} --enable-float --enable-mpi --program-suffix=_mpi \
+			|| die "failed to configure single-mpi mdrun"
+		emake mdrun || die "failed to make single-precision mpi mdrun" ;
+	fi
+
+	if use double-precision ; then
+		cd "${WORKDIR}"/${P}-double
+
+		econf ${myconf} --enable-double --program-suffix=_d \
+			|| die "configure double-precision failed"
+
+		emake || die "emake double failed"
+
+		if use mpi ; then
+			cd "${WORKDIR}"/${P}-double-mpi
+			econf ${myconf} --enable-double --enable-mpi --program-suffix=_mpi_d \
+				|| die "failed to configure double-mpi mdrun" ;
+
+			emake mdrun \
+				|| die "failed to make double-precision mpi mdrun" ;
+		fi
+	fi
+
+}
+
+src_install () {
+	cd ${WORKDIR}/${P}-single ;
+	emake DESTDIR=${D} install || die "installing single failed"
+
+	if use mpi ; then
+		cd "${WORKDIR}"/${P}-single-mpi
+		emake DESTDIR=${D} install-mdrun \
+		|| die "installing mdrun_mpi failed"
+	fi
+
+	if use double-precision ; then
+		cd ${WORKDIR}/${P}-double && emake DESTDIR=${D} install \
+		|| die "installing double failed"
+
+		if use mpi ; then
+			cd "${WORKDIR}"/${P}-double-mpi
+			emake DESTDIR=${D} install-mdrun \
+		|| die "installing mdrun_mpi_d failed"
+		fi
+
+	fi
+
+	dodoc AUTHORS INSTALL README
+
+	# Move html and leave examples and templates under /usr/share/gromacs.
+	mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/
+}
diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
new file mode 100644
index 000000000..9ac9ffdb3
--- /dev/null
+++ b/sci-chemistry/gromacs/metadata.xml
@@ -0,0 +1,5 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+<herd>sci-chemistry</herd>
+</pkgmetadata>