From d755c7694d1e979046bdcd1064b37c3004dfe7af Mon Sep 17 00:00:00 2001 From: Olivier Fisette Date: Fri, 24 Dec 2004 16:41:38 +0000 Subject: Moved from app-sci/gromacs to sci-chemistry/gromacs. --- sci-chemistry/gromacs/ChangeLog | 80 ++++++++++++++++++++++++ sci-chemistry/gromacs/Manifest | 4 ++ sci-chemistry/gromacs/files/digest-gromacs-3.2.1 | 1 + sci-chemistry/gromacs/gromacs-3.2.1.ebuild | 66 +++++++++++++++++++ sci-chemistry/gromacs/metadata.xml | 9 +++ 5 files changed, 160 insertions(+) create mode 100644 sci-chemistry/gromacs/ChangeLog create mode 100644 sci-chemistry/gromacs/Manifest create mode 100644 sci-chemistry/gromacs/files/digest-gromacs-3.2.1 create mode 100644 sci-chemistry/gromacs/gromacs-3.2.1.ebuild create mode 100644 sci-chemistry/gromacs/metadata.xml (limited to 'sci-chemistry/gromacs') diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog new file mode 100644 index 000000000000..32f37d52fd44 --- /dev/null +++ b/sci-chemistry/gromacs/ChangeLog @@ -0,0 +1,80 @@ +# 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 +metadata.xml, + +gromacs-3.2.1.ebuild: + Moved from app-sci/gromacs to sci-chemistry/gromacs. + + 06 Jun 2004; Danny van Dyk gromacs-3.2.1.ebuild: + Marked stable on amd64. + + 22 Apr 2004; Donnie Berkholz ; + -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 ; + gromacs-3.1.4-r1.ebuild, gromacs-3.2.1.ebuild: + Add app-shells/tcsh to dependencies (#48691). + + 22 Apr 2004; Danny van Dyk gromacs-3.2.1.ebuild: + marked ~amd64 + +*gromacs-3.2.1 (02 Apr 2004) + + 02 Apr 2004; Donnie Berkholz ; gromacs-3.2.1.ebuild: + Version bump, closes #44377. + +*gromacs-3.2 (29 Feb 2004) + + 29 Feb 2004; Donnie Berkholz ; 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 ; + 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 ; gromacs-3.1.3.ebuild, + gromacs-3.1.4.ebuild: + Pulling old versions. + + 04 Oct 2003; Donnie Berkholz ; + 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 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 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 all_files : + + initial release. diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest new file mode 100644 index 000000000000..c6d395ff8723 --- /dev/null +++ b/sci-chemistry/gromacs/Manifest @@ -0,0 +1,4 @@ +MD5 19d76fe83eec7daeb93be37ddf80c48d ChangeLog 2900 +MD5 af1bfbb0777267a03e889b08173f2757 metadata.xml 248 +MD5 52f9213641edab2cd66394df116f9d70 gromacs-3.2.1.ebuild 1897 +MD5 e6cada3bcb0c80d058e7be754fde4612 files/digest-gromacs-3.2.1 66 diff --git a/sci-chemistry/gromacs/files/digest-gromacs-3.2.1 b/sci-chemistry/gromacs/files/digest-gromacs-3.2.1 new file mode 100644 index 000000000000..a81d8da1b86b --- /dev/null +++ b/sci-chemistry/gromacs/files/digest-gromacs-3.2.1 @@ -0,0 +1 @@ +MD5 d298386495f6ee39b3155ce951984485 gromacs-3.2.1.tar.gz 3302723 diff --git a/sci-chemistry/gromacs/gromacs-3.2.1.ebuild b/sci-chemistry/gromacs/gromacs-3.2.1.ebuild new file mode 100644 index 000000000000..71801b98bef1 --- /dev/null +++ b/sci-chemistry/gromacs/gromacs-3.2.1.ebuild @@ -0,0 +1,66 @@ +# 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} +} diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml new file mode 100644 index 000000000000..211b8bd0f0a4 --- /dev/null +++ b/sci-chemistry/gromacs/metadata.xml @@ -0,0 +1,9 @@ + + + +sci + +spyderous@gentoo.org +Donnie Berkholz + + -- cgit v1.2.3-65-gdbad