diff options
Diffstat (limited to 'sci-chemistry/gromacs')
| -rw-r--r-- | sci-chemistry/gromacs/ChangeLog | 9 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/files/digest-gromacs-3.3 | 1 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-3.3.ebuild | 73 |
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} +} |