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Diffstat (limited to 'sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild')
-rw-r--r-- | sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild | 106 |
1 files changed, 106 insertions, 0 deletions
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild new file mode 100644 index 000000000000..1cf3fd5c09a7 --- /dev/null +++ b/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild @@ -0,0 +1,106 @@ +# Copyright 1999-2016 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Id$ + +EAPI=6 + +inherit autotools toolchain-funcs + +DESCRIPTION="The Massively Parallel Quantum Chemistry Program" +HOMEPAGE="http://www.mpqc.org/" +SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~ppc ~ppc64 ~x86" +IUSE="doc mpi threads static-libs tk" + +RDEPEND=" + virtual/blas + virtual/lapack + mpi? ( virtual/mpi[cxx] ) + tk? ( dev-lang/tk:0 )" +DEPEND="${RDEPEND} + dev-lang/perl + sys-devel/flex + sys-apps/sed + virtual/pkgconfig + doc? ( + app-doc/doxygen + media-gfx/graphviz )" + +PATCHES=( + "${FILESDIR}/${P}-as-needed.patch" + "${FILESDIR}/${P}-respect-ldflags.patch" + "${FILESDIR}/${P}-test-failure-hack.patch" + "${FILESDIR}/${P}-blas.patch" + "${FILESDIR}/${P}-wformat-security.patch" +) +DOCS=(CHANGES CITATION README) + +src_prepare() { + # do not install tkmolrender if not requested + if ! use tk; then + sed \ + -e "s:.*/bin/molrender/tkmolrender.*::" \ + -e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \ + -e "s:/bin/rm -f tkmolrender::" \ + -i "./src/bin/molrender/Makefile" \ + || die "failed to disable tkmolrender" + fi + default + mv configure.{in,ac} || die + eautoreconf +} + +src_configure() { + tc-export CC CXX + if use mpi; then + export CC=mpicc + export CXX=mpicxx + fi + + econf \ + $(use_enable threads) \ + $(use_enable mpi parallel) \ + $(use_enable static-libs static) + + sed \ + -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \ + -e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \ + -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \ + -i lib/LocalMakefile || die +} + +src_test() { + cd src/bin/mpqc/validate || die + + # we'll only run the small test set, since the + # medium and large ones take >10h and >24h on my + # 1.8Ghz P4M + emake -j1 check1 +} + +src_install() { + emake installroot="${D}" install install_devel install_inc + + # make extended docs + if use doc; then + cd doc || die + emake all + doman man/man1/* man/man3/* + dodoc -r html/ + fi +} + +pkg_postinst() { + echo + einfo "MPQC can be picky with regard to compilation flags." + einfo "If during mpqc runs you have trouble converging or " + einfo "experience oscillations during SCF interations, " + einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS." + einfo "Particularly, replacing -march=pentium4 by -march=pentium3" + einfo "might help if you encounter problems with correlation " + einfo "consistent basis sets." + echo +} |