Attachment #103918 for bug #118421

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# Copyright 1999-2006 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $

inherit eutils fortran multilib

IUSE="3dnow X altivec double-precision mopac7 mpi sse sse2"

DESCRIPTION="The ultimate molecular dynamics simulation package"
SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"


LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~x86 ~amd64 ~sparc ~ppc64"

DEPEND=">=sci-libs/fftw-3.0.1
	mpi? ( >=sys-cluster/lam-mpi-7.0.6 )
	>=sys-devel/binutils-2.12*
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
	X? ( x11-libs/lesstif
		virtual/x11 )
	mopac7? ( sci-chemistry/mopac7 )
	sparc? ( =sys-devel/gcc-3* )"
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-3* mpi; then
			die "=sci-libs/fftw-3* must be built with USE=mpi."
		fi
	fi

	fortran_pkg_setup
}

src_unpack() {

	unpack ${A}
	if use ppc64 && use altivec ; then
		epatch "${FILESDIR}"/${PN}-ppc64-altivec.patch
	fi
	cd "${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."

# 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
}


	# 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)"
		;;

	amd64)
			myconf="$myconf --enable-x86-64-sse"
		;;

	ppc)
			if use altivec ; then
				myconf="$myconf --enable-ppc-altivec --disable-fortran"
			else
				myconf="$myconf --enable-fortran" && fortran_pkg_setup
			fi
		;;

	ppc64)
			if use altivec ; then
				myconf="$myconf --enable-ppc-altivec --disable-fortran"
			else
				myconf="$myconf --enable-fortran" && fortran_pkg_setup
			fi
		;;

	sparc)
			myconf="$myconf --enable-fortran" && fortran_pkg_setup
		;;

	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) \
		$(use_enable mopac7) \
		${myconf}"

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

	emake || die
}

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
	dodoc AUTHORS COPYING INSTALL README

	# Move html and leave examples and templates under /usr/share/gromacs.
	mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/
	mv ${D}/usr/share/${P}/html ${D}/usr/share/doc/${PF}
}

Return to bug 118421

Lines 1-10 Link Here

(-)gromacs-3.3.1.ebuild (-37 / +146 lines)
1	# Copyright 1999-2006 Gentoo Foundation	1	# Copyright 1999-2006 Gentoo Foundation
2	# Distributed under the terms of the GNU General Public License v2	2	# Distributed under the terms of the GNU General Public License v2
3	# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.3.1.ebuild,v 1.1 2006/08/08 02:54:41 markusle Exp $	3	# $Header: $
4		4
5	inherit eutils fortran	5	inherit eutils fortran multilib
6		6
7	IUSE="altivec mpi xml"	7	IUSE="3dnow X altivec double-precision mopac7 mpi sse sse2"
8		8
9	DESCRIPTION="The ultimate molecular dynamics simulation package"	9	DESCRIPTION="The ultimate molecular dynamics simulation package"
10	SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"	10	SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
Lines 12-50 Link Here
12		12
13	LICENSE="GPL-2"	13	LICENSE="GPL-2"
14	SLOT="0"	14	SLOT="0"
15	KEYWORDS="~x86 ~amd64 ~ppc64"	15	KEYWORDS="~x86 ~amd64 ~sparc ~ppc64"
16		16
17	# gromacs uses fortran intrinsics such as RSHIFT that	17	DEPEND=">=sci-libs/fftw-3.0.1
18	# are currently missing from gfortran; hence we need	18	mpi? ( >=sys-cluster/lam-mpi-7.0.6 )
19	# to require g77 for the time being (see bug #141672).	19	>=sys-devel/binutils-2.12*
20	FORTRAN="g77"
21
22
23	#mpi is a local USE flag now
24	#May become official when situation with mpich is cleared (now the only mpi implementation awailable is lam-mpi)
25	DEPEND="=sci-libs/fftw-2.1*
26	mpi? ( >=sys-cluster/lam-mpi-6.5.6 )
27	>=sys-devel/binutils-2.10.91.0.2
28	app-shells/tcsh	20	app-shells/tcsh
29	xml? ( dev-libs/libxml2 )"	21	X? ( x11-libs/lesstif
30		22	virtual/x11 )
		23	mopac7? ( sci-chemistry/mopac7 )
		24	sparc? ( =sys-devel/gcc-3* )"
31	pkg_setup() {	25	pkg_setup() {
32	# !!!Please note!!!	26	# !!!Please note!!!
33	# for troublesome work gromacs should be compiled with the same mpi setting	27	# for troublesome work gromacs should be compiled with the same mpi setting
34	# as fftw.	28	# as fftw.
35	if use mpi; then	29	if use mpi; then
36	if ! built_with_use =sci-libs/fftw-2.1* mpi; then	30	if ! built_with_use =sci-libs/fftw-3* mpi; then
37	die "=sci-libs/fftw-2.1* must be built with USE=mpi."	31	die "=sci-libs/fftw-3* must be built with USE=mpi."
38	fi	32	fi
39	fi	33	fi
40		34
41	fortran_pkg_setup
42	}	35	}
43		36
44	src_unpack() {	37	src_unpack() {
		38
45	unpack ${A}	39	unpack ${A}
46	if use ppc64 && use altivec ; then	40	if use ppc64 && use altivec ; then
47	epatch ${FILESDIR}/${PN}-ppc64-altivec.patch	41	epatch "${FILESDIR}"/${PN}-ppc64-altivec.patch
		42	fi
		43	cd "${S}"
		44
		45	# Fix a typo in a couple of files.
		46	sed -e "s:_nb_kerne010_x86_64_sse2:_nb_kernel010_x86_64_sse2:" \
		47	-i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.intel_syntax.s \
		48	-i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.s \
		49	\|\| die "Failed to fix sse2 typo."
		50
		51	# Fix a sandbox violation that occurs when re-emerging with mpi.
		52	sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \
		53	-i src/tools/Makefile.am \
		54	\|\| die "sed tools/Makefile.am failed"
		55
		56	sed -e "s:\$\$libdir:\$temp_libdir:" \
		57	-i src/tools/Makefile.am \
		58	\|\| die "sed tools/Makefile.am failed"
		59
		60	cd "${WORKDIR}" && mv ${P} ${P}-single ;
		61
		62	use double-precision && cp -prP ${P}-single ${P}-double ;
		63
		64	if use mpi ; then
		65	cp -prP ${P}-single ${P}-single-mpi
		66	use double-precision && cp -prP ${P}-double ${P}-double-mpi
48	fi	67	fi
49	}	68	}
50		69
Lines 54-81 Link Here
54	# Static linking should try -lgcc instead of -lgcc_s.	73	# Static linking should try -lgcc instead of -lgcc_s.
55	# For more info:	74	# For more info:
56	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html	75	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
57	econf \	76
58	--enable-fortran \	77	# We will compile single precision by default, and suffix double-precision with _d.
59	--datadir=/usr/share/${P} \	78	# Sparc is the only arch I can test on that needs to use fortran.
		79	local myconf ;
		80
		81	case "${ARCH}" in
		82
		83	x86)
		84	myconf="$myconf $(use_enable sse ia32-sse)"
		85	myconf="$myconf $(use_enable sse2 ia32-sse)"
		86	myconf="$myconf $(use_enable 3dnow ia32-3dnow)"
		87	;;
		88
		89	amd64)
		90	myconf="$myconf --enable-x86-64-sse"
		91	;;
		92
		93	ppc)
		94	if use altivec ; then
		95	myconf="$myconf --enable-ppc-altivec --disable-fortran"
		96	else
		97	myconf="$myconf --enable-fortran" && fortran_pkg_setup
		98	fi
		99	;;
		100
		101	ppc64)
		102	if use altivec ; then
		103	myconf="$myconf --enable-ppc-altivec --disable-fortran"
		104	else
		105	myconf="$myconf --enable-fortran" && fortran_pkg_setup
		106	fi
		107	;;
		108
		109	sparc)
		110	myconf="$myconf --enable-fortran" && fortran_pkg_setup
		111	;;
		112
		113	ia64)
		114	myconf="$myconf --enable-ia64-asm"
		115	;;
		116
		117	alpha)
		118	myconf="$myconf --enable-axp-asm"
		119	;;
		120
		121	esac
		122
		123	myconf="--enable-shared \
		124	--datadir=/usr/share \
60	--bindir=/usr/bin \	125	--bindir=/usr/bin \
61	--libdir=/usr/lib \	126	--libdir=/usr/$(get_libdir) \
62	$(use_with xml) \	127	--with-fft=fftw3 \
63	$(use_enable mpi) \	128	$(use_with X x) \
64	$(use_enable altivec ppc-altivec) \	129	$(use_enable mopac7) \
65	$(use_enable alpha axp-asm) \|\| die "configure failed"	130	${myconf}"
		131
		132	cd "${WORKDIR}"/${P}-single
		133	econf ${myconf} --enable-float \|\| die "configure single-precision failed"
		134
		135	emake \|\| die "emake single failed"
		136
		137	if use mpi ; then
		138	cd "${WORKDIR}"/${P}-single-mpi
		139	econf ${myconf} --enable-float --enable-mpi --program-suffix=_mpi \
		140	\|\| die "failed to configure single-mpi mdrun"
		141	emake mdrun \|\| die "failed to make single-precision mpi mdrun" ;
		142	fi
		143
		144	if use double-precision ; then
		145	cd "${WORKDIR}"/${P}-double
66		146
67	# $(use_enable static all-static) \	147	econf ${myconf} --enable-double --program-suffix=_d \
		148	\|\| die "configure double-precision failed"
		149
		150	emake \|\| die "emake double failed"
		151
		152	if use mpi ; then
		153	cd "${WORKDIR}"/${P}-double-mpi
		154	econf ${myconf} --enable-double --enable-mpi --program-suffix=_mpi_d \
		155	\|\| die "failed to configure double-mpi mdrun" ;
		156
		157	emake mdrun \
		158	\|\| die "failed to make double-precision mpi mdrun" ;
		159	fi
		160	fi
68		161
69	emake \|\| die
70	}	162	}
71		163
72	src_install () {	164	src_install () {
73	make DESTDIR=${D} install \|\| die	165	cd ${WORKDIR}/${P}-single ;
		166	emake DESTDIR=${D} install \|\| die "installing single failed"
		167
		168	if use mpi ; then
		169	cd "${WORKDIR}"/${P}-single-mpi
		170	emake DESTDIR=${D} install-mdrun \
		171	\|\| die "installing mdrun_mpi failed"
		172	fi
		173
		174	if use double-precision ; then
		175	cd ${WORKDIR}/${P}-double && emake DESTDIR=${D} install \
		176	\|\| die "installing double failed"
		177
		178	if use mpi ; then
		179	cd "${WORKDIR}"/${P}-double-mpi
		180	emake DESTDIR=${D} install-mdrun \
		181	\|\| die "installing mdrun_mpi_d failed"
		182	fi
		183
		184	fi
74		185
75	# Install documentation.	186	dodoc AUTHORS INSTALL README
76	dodoc AUTHORS COPYING INSTALL README
77		187
78	#move html docs under /usr/share/doc	188	# Move html and leave examples and templates under /usr/share/gromacs.
79	#and leave examples and templates under /usr/gromacs...	189	mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/
80	mv ${D}/usr/share/${P}/html ${D}/usr/share/doc/${PF}
81	}	190	}