Attachment #131867 for bug #193532

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# 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="X 3dnow altivec mpi xml double-precision sse sse2 static fortran blas lapack"

# mopac7 qm/mm is broken until we can get files from
# http://md.chem.rug.nl/~groenhof/qmmm.html


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

# 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 gfortran"


#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-3.0.1
	mpi? ( virtual/mpi )
	>=sys-devel/binutils-2.15
	app-shells/tcsh
	X? ( x11-libs/libX11
                x11-libs/libXt
                x11-libs/libXp
                x11-libs/libXext
                x11-proto/xproto
                virtual/motif )
	xml? ( dev-libs/libxml2 )
	blas? ( virtual/blas )
	lapack? ( virtual/lapack )"

pkg_setup() {
	if use fortran; then
		fortran_pkg_setup
	fi
}

src_unpack() {

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

# Fix typos 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"

	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 linking should try -lgcc instead of -lgcc_s.
	# For more info:
	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
        local myconf ;

        case "${ARCH}" in
	# 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
			;;

                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
					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
			;;

                                        if ! has_version "=sys-devel/gcc-3*" ; then
                                                die "If you must run gromacs without sse (not recommended) gfortranwill not work."
                                        else myconf="$myconf --enable-fortran" && fortran_pkg_setup

                                        fi
                                fi
                        ;;
				fi
			;;

		ia64)
				myconf="$myconf --enable-ia64-asm"
			;;

		alpha)
				myconf="$myconf --enable-axp-asm --disable-fortran"
			;;

	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"

		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 --disable-fortran"
                        ;;

        esac

	if use blas; then
		export LIBS="$LIBS -lblas"
	fi
	if use lapack; then
		export LIBS="$LIBS -llapack"
	fi
	econf "${myconf}" \
		--datadir=/usr/share \
		--bindir=/usr/bin \
		--libdir=/usr/$(get_libdir) \
		--with-fft=fftw3 \
		--program-suffix= \
		$(use_with xml) \
		$(use_enable double-precision double) \
		$(use_enable mpi) \
		$(use_with X x) \
		$(use_with blas external-blas) \
		$(use_with lapack external-lapack) \
		$(use_enable static all-static) || die "Configure failed"
#               $(use_with mopac7 qmmm-mopac) \
	emake || die
}

src_install () {
	make DESTDIR=${D} install || die
	emake DESTDIR=${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

	# Install documentation.
	dodoc AUTHORS COPYING INSTALL README

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

Return to bug 193532

Lines 1-10 Link Here

(-)/usr/portage/sci-chemistry/gromacs/gromacs-3.3.1-r1.ebuild (-159 / +126 lines)
1	# Copyright 1999-2007 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-r1.ebuild,v 1.9 2007/06/13 18:15:51 armin76 Exp $	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 $
4		4
5	inherit eutils fortran multilib	5	inherit eutils fortran
6		6
7	IUSE="3dnow X altivec double-precision mpi sse sse2"	7	IUSE="X 3dnow altivec mpi xml double-precision sse sse2 static fortran blas lapack"
8		8
9	# mopac7 qm/mm is broken until we can get files from	9	# mopac7 qm/mm is broken until we can get files from
10	# http://md.chem.rug.nl/~groenhof/qmmm.html	10	# http://md.chem.rug.nl/~groenhof/qmmm.html
Lines 16-69 Link Here
16		16
17	LICENSE="GPL-2"	17	LICENSE="GPL-2"
18	SLOT="0"	18	SLOT="0"
19	KEYWORDS="alpha amd64 ppc64 sparc x86"	19	KEYWORDS="~alpha ~x86 ~amd64 ~ppc64 ~sparc"
20		20
		21	# gromacs uses fortran intrinsics such as RSHIFT that
		22	# are currently missing from gfortran; hence we need
		23	# to require g77 for the time being (see bug #141672).
		24	FORTRAN="g77 gfortran"
		25
		26
		27	#mpi is a local USE flag now
		28	#May become official when situation with mpich is cleared (now the only mpi implementation awailable is lam-mpi)
21	DEPEND=">=sci-libs/fftw-3.0.1	29	DEPEND=">=sci-libs/fftw-3.0.1
22	mpi? ( virtual/mpi )	30	mpi? ( virtual/mpi )
23	>=sys-devel/binutils-2.12	31	>=sys-devel/binutils-2.15
24	app-shells/tcsh	32	app-shells/tcsh
25	X? ( x11-libs/libX11	33	X? ( x11-libs/libX11
26	x11-libs/libXt	34	x11-libs/libXt
27	x11-libs/libXp	35	x11-libs/libXp
28	x11-libs/libXext	36	x11-libs/libXext
29	x11-proto/xproto	37	x11-proto/xproto
30	virtual/motif )"	38	virtual/motif )
		39	xml? ( dev-libs/libxml2 )
		40	blas? ( virtual/blas )
		41	lapack? ( virtual/lapack )"
		42
		43	pkg_setup() {
		44	if use fortran; then
		45	fortran_pkg_setup
		46	fi
		47	}
31		48
32	src_unpack() {	49	src_unpack() {
33
34	unpack ${A}	50	unpack ${A}
35	if use ppc64 && use altivec ; then	51	if use ppc64 && use altivec ; then
36	epatch "${FILESDIR}"/${PN}-ppc64-altivec.patch	52	epatch ${FILESDIR}/${PN}-ppc64-altivec.patch
37	fi	53	fi
38		54	cd "${S}"
39	cd "${S}"
40		55
41	# Fix typos in a couple of files.	56	# Fix typos in a couple of files.
42	sed -e "s:_nb_kerne010_x86_64_sse2:_nb_kernel010_x86_64_sse2:" \	57	sed -e "s:_nb_kerne010_x86_64_sse2:_nb_kernel010_x86_64_sse2:" \
43	-i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.intel_syntax.s \	58	-i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.intel_syntax.s \
44	-i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.s \	59	-i src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/nb_kernel010_x86_64_sse2.s \
45	\|\| die "Failed to fix sse2 typo."	60	\|\| die "Failed to fix sse2 typo."
46		61
47	sed -e "s:+0f:-f:" -i share/tutor/gmxdemo/demo \	62	sed -e "s:+0f:-f:" -i share/tutor/gmxdemo/demo \
48	\|\| die "Failed to fixup demo script."	63	\|\| die "Failed to fixup demo script."
49		64
50	# Fix a sandbox violation that occurs when re-emerging with mpi.	65	# Fix a sandbox violation that occurs when re-emerging with mpi.
51	sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \	66	sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \
52	-i src/tools/Makefile.am \	67	-i src/tools/Makefile.am \
53	\|\| die "sed tools/Makefile.am failed"	68	\|\| die "sed tools/Makefile.am failed"
		69
		70	sed -e "s:\$\$libdir:\$temp_libdir:" \
		71	-i src/tools/Makefile.am \
		72	\|\| die "sed tools/Makefile.am failed"
54		73
55	sed -e "s:\$\$libdir:\$temp_libdir:" \
56	-i src/tools/Makefile.am \
57	\|\| die "sed tools/Makefile.am failed"
58
59	cd "${WORKDIR}" && mv ${P} ${P}-single ;
60
61	use double-precision && cp -prP ${P}-single ${P}-double ;
62
63	if use mpi ; then
64	cp -prP ${P}-single ${P}-single-mpi
65	use double-precision && cp -prP ${P}-double ${P}-double-mpi
66	fi
67	}	74	}
68		75
69	src_compile() {	76	src_compile() {
Lines 72-212 Link Here
72	# Static linking should try -lgcc instead of -lgcc_s.	79	# Static linking should try -lgcc instead of -lgcc_s.
73	# For more info:	80	# For more info:
74	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html	81	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
		82	local myconf ;
75		83
76	# We will compile single precision by default, and suffix double-precision with _d.	84	case "${ARCH}" in
77	# Sparc is the only arch I can test on that needs to use fortran.
78	local myconf ;
79
80	case "${ARCH}" in
81
82	x86)
83	myconf="$myconf $(use_enable sse ia32-sse)"
84	myconf="$myconf $(use_enable sse2 ia32-sse)"
85	myconf="$myconf $(use_enable 3dnow ia32-3dnow)"
86
87	# If you don't enable at least one of the above, you must use g77, not gfortran.
88	if ! use sse && ! use sse2 && ! use 3dnow ; then
89
90	if ! has_version "=sys-devel/gcc-3*" ; then
91	die "If you must run gromacs without sse (not recommended) gfortran will not work."
92	else myconf="$myconf --enable-fortran" && fortran_pkg_setup
93
94	fi
95	fi
96	;;
97		85
98	amd64)	86	x86)
99	myconf="$myconf --enable-x86-64-sse"	87	myconf="$myconf $(use_enable sse ia32-sse)"
100	;;	88	myconf="$myconf $(use_enable sse2 ia32-sse)"
		89	myconf="$myconf $(use_enable 3dnow ia32-3dnow)"
101		90
102	ppc)	91	# If you don't enable at least one of the above, you must use g77, not gfortran.
103	if use altivec ; then	92	if ! use sse && ! use sse2 && ! use 3dnow ; then
104	myconf="$myconf --enable-ppc-altivec --disable-fortran"
105	else
106	if ! has_version "=sys-devel/gcc-3*" ; then
107
108	die "If you must run gromacs without sse (not recommended) gfortran will not work."
109	fi
110	myconf="$myconf --enable-fortran" && fortran_pkg_setup
111	fi
112	;;
113
114	ppc64)
115	if use altivec ; then
116	myconf="$myconf --enable-ppc-altivec --disable-fortran"
117	else
118	if ! has_version "=sys-devel/gcc-3*" ; then
119	die "If you must run gromacs without sse (not recommended) gfortran will not work."
120	fi
121	myconf="$myconf --enable-fortran" && fortran_pkg_setup
122	fi
123	;;
124		93
125	sparc)	94	if ! has_version "=sys-devel/gcc-3*" ; then
126	if ! has_version "=sys-devel/gcc-3*" ; then	95	die "If you must run gromacs without sse (not recommended) gfortranwill not work."
		96	else myconf="$myconf --enable-fortran" && fortran_pkg_setup
127		97
128	die "If you must run gromacs without sse (not recommended) gfortran will not work."	98	fi
129	else	99	fi
130	myconf="$myconf --enable-fortran" && fortran_pkg_setup	100	;;
131	fi
132	;;
133
134	ia64)
135	myconf="$myconf --enable-ia64-asm"
136	;;
137
138	alpha)
139	myconf="$myconf --enable-axp-asm --disable-fortran"
140	;;
141
142	esac
143
144	myconf="--enable-shared \
145	--datadir=/usr/share \
146	--bindir=/usr/bin \
147	--libdir=/usr/$(get_libdir) \
148	--with-fft=fftw3 \
149	$(use_with X x) \
150	${myconf}"
151
152	# $(use_with mopac7 qmmm-mopac) \
153
154	cd "${WORKDIR}"/${P}-single
155	econf ${myconf} --enable-float \|\| die "configure single-precision failed"
156
157	emake \|\| die "emake single failed"
158
159	if use mpi ; then
160	cd "${WORKDIR}"/${P}-single-mpi
161	econf ${myconf} --enable-float --enable-mpi --program-suffix=_mpi \
162	\|\| die "failed to configure single-mpi mdrun"
163	emake mdrun \|\| die "failed to make single-precision mpi mdrun" ;
164	fi
165
166	if use double-precision ; then
167	cd "${WORKDIR}"/${P}-double
168
169	econf ${myconf} --enable-double --program-suffix=_d \
170	\|\| die "configure double-precision failed"
171		101
172	emake \|\| die "emake double failed"	102	amd64)
		103	myconf="$myconf --enable-x86-64-sse"
		104	;;
173		105
174	if use mpi ; then	106	ppc)
175	cd "${WORKDIR}"/${P}-double-mpi	107	if use altivec ; then
176	econf ${myconf} --enable-double --enable-mpi --program-suffix=_mpi_d \	108	myconf="$myconf --enable-ppc-altivec --disable-fortran"
177	\|\| die "failed to configure double-mpi mdrun" ;	109	else
178		110	if ! has_version "=sys-devel/gcc-3*" ; then
179	emake mdrun \	111
180	\|\| die "failed to make double-precision mpi mdrun" ;	112	die "If you must run gromacs without sse (not recommended) gfortran will not work."
181	fi	113	fi
182	fi	114	myconf="$myconf --enable-fortran" && fortran_pkg_setup
		115	fi
		116	;;
		117
		118	ppc64)
		119	if use altivec ; then
		120	myconf="$myconf --enable-ppc-altivec --disable-fortran"
		121	else
		122	if ! has_version "=sys-devel/gcc-3*" ; then
		123	die "If you must run gromacs without sse (not recommended) gfortran will not work."
		124	fi
		125	myconf="$myconf --enable-fortran" && fortran_pkg_setup
		126	fi
		127	;;
		128	sparc)
		129	if ! has_version "=sys-devel/gcc-3*" ; then
183		130
		131	die "If you must run gromacs without sse (not recommended) gfortran will not work."
		132	else
		133	myconf="$myconf --enable-fortran" && fortran_pkg_setup
		134	fi
		135	;;
		136
		137	ia64)
		138	myconf="$myconf --enable-ia64-asm"
		139	;;
		140
		141	alpha)
		142	myconf="$myconf --enable-axp-asm --disable-fortran"
		143	;;
		144
		145	esac
		146
		147	if use blas; then
		148	export LIBS="$LIBS -lblas"
		149	fi
		150	if use lapack; then
		151	export LIBS="$LIBS -llapack"
		152	fi
		153	econf "${myconf}" \
		154	--datadir=/usr/share \
		155	--bindir=/usr/bin \
		156	--libdir=/usr/$(get_libdir) \
		157	--with-fft=fftw3 \
		158	--program-suffix= \
		159	$(use_with xml) \
		160	$(use_enable double-precision double) \
		161	$(use_enable mpi) \
		162	$(use_with X x) \
		163	$(use_with blas external-blas) \
		164	$(use_with lapack external-lapack) \
		165	$(use_enable static all-static) \|\| die "Configure failed"
		166	# $(use_with mopac7 qmmm-mopac) \
		167	emake \|\| die
184	}	168	}
185		169
186	src_install () {	170	src_install () {
187	cd ${WORKDIR}/${P}-single ;	171	make DESTDIR=${D} install \|\| die
188	emake DESTDIR=${D} install \|\| die "installing single failed"
189
190	if use mpi ; then
191	cd "${WORKDIR}"/${P}-single-mpi
192	emake DESTDIR=${D} install-mdrun \
193	\|\| die "installing mdrun_mpi failed"
194	fi
195
196	if use double-precision ; then
197	cd ${WORKDIR}/${P}-double && emake DESTDIR=${D} install \
198	\|\| die "installing double failed"
199
200	if use mpi ; then
201	cd "${WORKDIR}"/${P}-double-mpi
202	emake DESTDIR=${D} install-mdrun \
203	\|\| die "installing mdrun_mpi_d failed"
204	fi
205
206	fi
207		172
208	dodoc AUTHORS INSTALL README	173	# Install documentation.
		174	dodoc AUTHORS COPYING INSTALL README
209		175
210	# Move html and leave examples and templates under /usr/share/gromacs.	176	#move html docs under /usr/share/doc
		177	#and leave examples and templates under /usr/gromacs...
211	mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/	178	mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/
212	}	179	}