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Gentoo's Bugzilla – Attachment 187861 Details for
Bug 260995
Please stabilize sci-chemistry/gromacs-4.0.5
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ebuild for gromacs 4.0.4
gromacs-4.0.4.ebuild (text/plain), 6.33 KB, created by
Christoph Junghans (RETIRED)
on 2009-04-10 10:28:32 UTC
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Description:
ebuild for gromacs 4.0.4
Filename:
MIME Type:
Creator:
Christoph Junghans (RETIRED)
Created:
2009-04-10 10:28:32 UTC
Size:
6.33 KB
patch
obsolete
># Copyright 1999-2009 Gentoo Foundation ># Distributed under the terms of the GNU General Public License v2 ># $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-4.0.3.ebuild,v 1.2 2009/03/08 19:50:46 maekke Exp $ > >EAPI="1" > >LIBTOOLIZE="true" > >inherit autotools bash-completion eutils fortran multilib > >DESCRIPTION="The ultimate molecular dynamics simulation package" >HOMEPAGE="http://www.gromacs.org/" >SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz > test? ( ftp://ftp.gromacs.org/pub/tests/gmxtest-${PV}.tgz )" > >LICENSE="GPL-2" >SLOT="0" >KEYWORDS="~alpha amd64 ~ppc64 ~sparc x86" >IUSE="X blas dmalloc -double-precision fftw fkernels gsl lapack mpi +single-precision static test +xml zsh-completion" > ># mopac7 qm/mm is broken until we can get files from ># http://md.chem.rug.nl/~groenhof/qmmm.html ># or somewhere else... > >DEPEND="app-shells/tcsh > X? ( x11-libs/libX11 ) > dmalloc? ( dev-libs/dmalloc ) > blas? ( virtual/blas ) > fftw? ( >=sci-libs/fftw-3.0.1 ) > fkernels? ( sys-devel/gcc-3* ) > gsl? ( sci-libs/gsl ) > lapack? ( virtual/lapack ) > mpi? ( virtual/mpi ) > xml? ( dev-libs/libxml2 )" > >RDEPEND="${DEPEND}" > >FORTRAN="g77 gfortran ifc" > >src_unpack() { > > unpack ${A} > cd "${S}" > # Fix typos in a couple of files. > 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 "/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" > > epatch "${FILESDIR}/${P}-configure-gfortran.patch" > > eautoreconf > > cd "${WORKDIR}" > mv "${P}" "${P}-single" > if ( use double-precision ) ; then > einfo "Moving sources for Multiprecision Build" > cp -prP "${P}-single" "${P}-double" > fi >} > >src_compile() { > > local myconf ; > local myconf_s ; > local myconf_d ; > local suffix_d ; > > #leave all assembly options enabled mdrun is smart enough to deside itself > #there so no gentoo on bluegene! > myconf="${myconf} --disable-bluegene" > > #from gromacs configure > if ! use fftw; then > elog "WARNING: The built-in FFTPACK routines are slow." > elog "Are you sure you don\'t want to use FFTW?" > elog "It is free and much faster..." > fi > > #fortran will gone in gromacs 4.1 anyway > #note for gentoo-PREFIX on aix, fortran (xlf) is still much faster > if use fkernels; then > elog "Fortran kernels are usually not faster than C kernels and assembly" > elog "I hope, you know what are you doing..." > myconf="${myconf} --enable-fortran" && fortran_pkg_setup > else > myconf="${myconf} --disable-fortran" > fi > > # if we need external blas > if use blas; then > export LIBS="${LIBS} -lblas" > myconf="${myconf} $(use_with blas external-blas)" > fi > > # if we need external lapack > if use lapack; then > export LIBS="${LIBS} -llapack" > myconf="${myconf} $(use_with lapack external-lapack)" > fi > > myconf="--datadir=/usr/share \ > --bindir=/usr/bin \ > --libdir=/usr/$(get_libdir) \ > $(use_with dmalloc) \ > $(use_with fftw fft fftw3) \ > $(use_with gsl) \ > $(use_enable mpi) \ > $(use_with X x) \ > $(use_with xml) \ > $(use_enable static all-static) \ > ${myconf}" > > #if we build both double is suffixed > if ( use double-precision && use single-precision ); then > suffix_d="_d" > else > suffix_d="" > fi > > if use double-precision ; then > #from gromacs manual > elog > elog For most simulations single precision is accurate enough. In some > elog cases double precision is required to get reasonable results: > elog > elog -normal mode analysis, for the conjugate gradient or l-bfgs minimization > elog and the calculation and diagonalization of the Hessian > elog -calculation of the constraint force between two large groups of atoms > elog -energy conservation: this can only be done without temperature coupling and > elog without cutoffs > elog > einfo "Building Double Precison Gromacs" > cd "${WORKDIR}"/"${P}"-double > myconf_d="${myconf} --enable-double --program-suffix='${suffix_d}'" > econf ${myconf_d} || die "Double Precision econf failed" > emake || die "Double Precision emake failed" > fi > > if use single-precision ; then > einfo "Building Single Precison Gromacs" > cd "${WORKDIR}"/"${P}"-single > myconf_s="${myconf} --enable-float --program-suffix=''" > econf ${myconf_s} || die "configure failed" > emake || die "Single Precision emake failed" > fi >} > >src_test() { > if use single-precision ; then > export PATH="${WORKDIR}/${P}-single/src/kernel:${WORKDIR}/${P}-single/src/tools:$PATH" > cd "${WORKDIR}/gmxtest" > #test is broken, only do simple tests > ./gmxtest.pl simple || die "Single Precision test failed" > fi > > if use double-precision ; then > export PATH="${WORKDIR}/${P}-double/src/kernel:${WORKDIR}/${P}-double/src/tools:$PATH" > cd "${WORKDIR}/gmxtest" > use single-precision && ./gmxtest.pl clean > #test is broken, only do simple tests > ./gmxtest.pl -double simple || die "Double Precision test failed" > fi >} > >src_install() { > if use single-precision ; then > einfo "Installing Single Precision" > cd "${WORKDIR}"/"${P}"-single > emake DESTDIR="${D}" install || die "Installing Single Precision failed" > fi > > if use double-precision ; then > einfo "Installing Double Precision" > cd "${WORKDIR}"/"${P}"-double > emake DESTDIR="${D}" install || die "Installing Double Precision failed" > fi > > sed -n -e '/^GMXBIN/,/^GMXDATA/p' ${D}/usr/bin/GMXRC.bash > "${T}/80gromacs" > doenvd "${T}/80gromacs" > rm -f ${D}/usr/bin/GMXRC* > > dobashcompletion ${D}/usr/bin/completion.bash ${PN} > if use zsh-completion ; then > insinto /usr/share/zsh/site-functions > newins ${D}/usr/bin/completion.zsh _${PN} > fi > rm -r ${D}/usr/bin/completion.* > > dodoc AUTHORS INSTALL README > # Move html and leave examples and templates under /usr/share/gromacs. > mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/ >} > >pkg_postinst() { > elog > elog Please read and cite: > elog Gromacs 4, J. Chem. Theory Comput. 4, 435 \(2008\). > elog http://dx.doi.org/10.1021/ct700301q > elog > elog > bash-completion_pkg_postinst > elog > elog > elog $(luck) > elog For more Gromacs cool quotes \(gcq\) add luck to your .bashrc > elog >}
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bug 260995
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187861
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187866
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188799
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188807
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190685
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190780
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217095