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sci-chemistry/mpqc: Remove old
Package-Manager: Portage-2.3.29, Repoman-2.3.9
This commit is contained in:
David Seifert
@@ -1,92 +0,0 @@
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# Copyright 1999-2013 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
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DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
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HOMEPAGE="http://www.mpqc.org/"
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SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
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LICENSE="GPL-2"
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SLOT="0"
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KEYWORDS="amd64 ppc ppc64 x86"
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IUSE="doc threads tk"
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RDEPEND="
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virtual/blas
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virtual/lapack
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tk? ( dev-lang/tk )"
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DEPEND="${RDEPEND}
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dev-lang/perl
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sys-devel/flex
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sys-apps/sed
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virtual/pkgconfig
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doc? (
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app-doc/doxygen
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media-gfx/graphviz )"
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src_unpack() {
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unpack ${A}
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cd "${S}"
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# do not install tkmolrender if not requested
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if ! use tk; then
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sed \
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-e "s:.*/bin/molrender/tkmolrender.*::" \
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-e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
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-e "s:/bin/rm -f tkmolrender::" \
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-i "./src/bin/molrender/Makefile" \
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|| die "failed to disable tkmolrender"
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fi
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}
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src_compile() {
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# Only shared will work on ppc64 - bug #62124
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# But we always want shared libraries
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econf \
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$(use_enable threads) \
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--enable-shared \
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${myconf}
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sed \
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-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
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-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
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-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
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lib/LocalMakefile
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emake || die "emake failed"
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}
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src_test() {
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cd "${S}"/src/bin/mpqc/validate
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# we'll only run the small test set, since the
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# medium and large ones take >10h and >24h on my
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# 1.8Ghz P4M
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emake -j1 check0 || die "failed in test routines"
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}
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src_install() {
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emake -j1 installroot="${D}" install install_devel install_inc \
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|| die "install failed"
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dodoc CHANGES CITATION README || die "failed to install docs"
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# make extended docs
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if use doc; then
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cd "${S}"/doc
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emake -j1 all || die "failed to generate documentation"
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doman man/man1/* man/man3/* || \
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die "failed to install man pages"
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dohtml -r html/
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fi
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}
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pkg_postinst() {
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echo
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einfo "MPQC can be picky with regard to compilation flags."
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einfo "If during mpqc runs you have trouble converging or "
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einfo "experience oscillations during SCF interations, "
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einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS."
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einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
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einfo "might help if you encounter problems with correlation "
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einfo "consistent basis sets."
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echo
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}
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@@ -1,102 +0,0 @@
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# Copyright 1999-2013 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
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EAPI=2
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inherit autotools eutils toolchain-funcs
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DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
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HOMEPAGE="http://www.mpqc.org/"
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SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
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LICENSE="GPL-2"
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SLOT="0"
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KEYWORDS="~amd64 ~ppc ~ppc64 x86"
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IUSE="doc mpi threads tk"
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RDEPEND="
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virtual/blas
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virtual/lapack
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mpi? ( virtual/mpi[cxx] )
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tk? ( dev-lang/tk )"
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DEPEND="${RDEPEND}
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dev-lang/perl
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sys-devel/flex
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sys-apps/sed
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virtual/pkgconfig
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doc? (
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app-doc/doxygen
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media-gfx/graphviz )"
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src_prepare() {
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epatch \
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"${FILESDIR}"/${P}-as-needed.patch \
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"${FILESDIR}"/${P}-respect-ldflags.patch \
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"${FILESDIR}"/${P}-test-failure-hack.patch
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# do not install tkmolrender if not requested
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if ! use tk; then
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sed \
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-e "s:.*/bin/molrender/tkmolrender.*::" \
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-e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
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-e "s:/bin/rm -f tkmolrender::" \
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-i "./src/bin/molrender/Makefile" \
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|| die "failed to disable tkmolrender"
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fi
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eautoreconf
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}
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src_configure() {
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tc-export CC CXX
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if use mpi; then
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export CC=mpicc
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export CXX=mpicxx
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fi
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econf \
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$(use_enable threads) \
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$(use_enable mpi parallel) \
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--enable-shared \
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${myconf}
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sed \
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-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
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-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
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-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
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lib/LocalMakefile
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}
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src_test() {
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cd "${S}"/src/bin/mpqc/validate
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# we'll only run the small test set, since the
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# medium and large ones take >10h and >24h on my
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# 1.8Ghz P4M
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emake -j1 check0 || die "failed in test routines"
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}
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src_install() {
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emake installroot="${D}" install install_devel install_inc \
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|| die "install failed"
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dodoc CHANGES CITATION README || die "failed to install docs"
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# make extended docs
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if use doc; then
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cd "${S}"/doc
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emake -j1 all || die "failed to generate documentation"
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doman man/man1/* man/man3/* || \
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die "failed to install man pages"
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dohtml -r html/
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fi
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}
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pkg_postinst() {
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echo
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einfo "MPQC can be picky with regard to compilation flags."
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einfo "If during mpqc runs you have trouble converging or "
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einfo "experience oscillations during SCF interations, "
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einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS."
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einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
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einfo "might help if you encounter problems with correlation "
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einfo "consistent basis sets."
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echo
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}
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@@ -1,106 +0,0 @@
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# Copyright 1999-2013 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
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EAPI=4
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AUTOTOOLS_AUTORECONF=yes
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inherit autotools-utils toolchain-funcs
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DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
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HOMEPAGE="http://www.mpqc.org/"
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SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
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LICENSE="GPL-2"
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SLOT="0"
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KEYWORDS="amd64 ppc ppc64 x86"
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IUSE="doc mpi threads static-libs tk"
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RDEPEND="
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virtual/blas
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virtual/lapack
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mpi? ( virtual/mpi[cxx] )
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tk? ( dev-lang/tk )"
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DEPEND="${RDEPEND}
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dev-lang/perl
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sys-devel/flex
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sys-apps/sed
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virtual/pkgconfig
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doc? (
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app-doc/doxygen
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media-gfx/graphviz )"
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PATCHES=(
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"${FILESDIR}"/${P}-as-needed.patch
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"${FILESDIR}"/${P}-respect-ldflags.patch
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"${FILESDIR}"/${P}-test-failure-hack.patch
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"${FILESDIR}"/${P}-blas.patch
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)
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AUTOTOOLS_IN_SOURCE_BUILD=1
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DOCS=(CHANGES CITATION README)
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src_prepare() {
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# do not install tkmolrender if not requested
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if ! use tk; then
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sed \
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-e "s:.*/bin/molrender/tkmolrender.*::" \
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-e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
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-e "s:/bin/rm -f tkmolrender::" \
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-i "./src/bin/molrender/Makefile" \
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|| die "failed to disable tkmolrender"
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fi
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autotools-utils_src_prepare
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}
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src_configure() {
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tc-export CC CXX
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if use mpi; then
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export CC=mpicc
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export CXX=mpicxx
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fi
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local myeconfargs=(
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$(use_enable threads)
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$(use_enable mpi parallel) )
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autotools-utils_src_configure
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sed \
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-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
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-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
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-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
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-i lib/LocalMakefile || die
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}
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src_test() {
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cd "${AUTOTOOLS_BUILD_DIR}"/src/bin/mpqc/validate
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# we'll only run the small test set, since the
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# medium and large ones take >10h and >24h on my
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# 1.8Ghz P4M
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emake -j1 check1
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}
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src_install() {
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autotools-utils_src_install installroot="${D}" install install_devel install_inc
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# make extended docs
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if use doc; then
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cd "${AUTOTOOLS_BUILD_DIR}"/doc
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emake -j1 all
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doman man/man1/* man/man3/*
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dohtml -r html
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fi
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}
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pkg_postinst() {
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echo
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einfo "MPQC can be picky with regard to compilation flags."
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einfo "If during mpqc runs you have trouble converging or "
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einfo "experience oscillations during SCF interations, "
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einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS."
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einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
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einfo "might help if you encounter problems with correlation "
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einfo "consistent basis sets."
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echo
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}
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