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commit: 513f36486cc1bb5173a9a8628ca502d3f2f10467 |
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Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> |
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AuthorDate: Sat Jul 7 21:32:49 2012 +0000 |
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Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> |
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CommitDate: Sat Jul 7 21:32:49 2012 +0000 |
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URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=513f3648 |
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|
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The version of sci-physics/elk bumped to 1.4.22, the old ones removed. |
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|
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--- |
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sci-physics/elk/ChangeLog | 5 ++ |
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sci-physics/elk/elk-1.4.22.ebuild | 115 +++++++++++++++++++++++++++++++++++++ |
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2 files changed, 120 insertions(+), 0 deletions(-) |
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|
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diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog |
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index b184d1c..9a96a38 100644 |
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--- a/sci-physics/elk/ChangeLog |
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+++ b/sci-physics/elk/ChangeLog |
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@@ -2,6 +2,11 @@ |
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# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 |
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# $Header: $ |
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|
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+*elk-1.4.22 (07 Jul 2012) |
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+ |
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+ 07 Jul 2012; Honza Macháček <Hloupy.Honza@×××××××.cz> +elk-1.4.22.ebuild: |
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+ Version bump to 1.4.22 |
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+ |
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*elk-1.4.18 (18 Apr 2012) |
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|
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18 Apr 2012; Honza Macháček <Hloupy.Honza@×××××××.cz> +elk-1.4.18.ebuild: |
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|
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diff --git a/sci-physics/elk/elk-1.4.22.ebuild b/sci-physics/elk/elk-1.4.22.ebuild |
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new file mode 100644 |
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index 0000000..27b3f3a |
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--- /dev/null |
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+++ b/sci-physics/elk/elk-1.4.22.ebuild |
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@@ -0,0 +1,115 @@ |
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+# Copyright 1999-2012 Gentoo Foundation |
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+# Distributed under the terms of the GNU General Public License v2 |
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+# $Header: $ |
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+ |
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+EAPI="4" |
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+ |
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+inherit eutils fortran-2 multilib toolchain-funcs |
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+ |
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+DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW) code with advanced features." |
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+HOMEPAGE="http://elk.sourceforge.net/" |
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+SRC_URI="mirror://sourceforge/${PN}/${P}.tgz" |
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+ |
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+LICENSE="GPL-3" |
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+SLOT="0" |
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+KEYWORDS="~amd64 ~x86" |
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+IUSE="-debug lapack libxc mpi openmp perl test" |
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+ |
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+RDEPEND="lapack? ( virtual/blas |
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+ virtual/lapack ) |
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+ libxc? ( =sci-libs/libxc-1*[fortran] ) |
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+ mpi? ( virtual/mpi )" |
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+DEPEND="${RDEPEND} |
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+ perl? ( dev-lang/perl ) |
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+ dev-util/pkgconfig" |
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+ |
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+DOCS=( README ) |
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+ |
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+FORTRAN_STANDARD=90 |
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+ |
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+pkg_setup() { |
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+ # fortran-2.eclass does not handle mpi wrappers |
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+ if use mpi; then |
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+ export FC="mpif90" |
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+ export F77="mpif77" |
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+ export CC="mpicc" |
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+ export CXX="mpic++" |
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+ else |
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+ tc-export FC F77 CC CXX |
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+ fi |
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+ |
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+ if use openmp; then |
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+ FORTRAN_NEED_OPENMP=1 |
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+ fi |
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+ |
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+ fortran-2_pkg_setup |
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+ |
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+ if use openmp; then |
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+ export FC="${FC} -fopenmp" |
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+ export F77="${F77} -fopenmp" |
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+ export CC="${CC} -fopenmp" |
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+ export CXX="${CXX} -fopenmp" |
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+ fi |
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+} |
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+ |
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+src_prepare() { |
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+ if use libxc; then |
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+ sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile" |
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+ fi |
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+ if use mpi; then |
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+ sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile" |
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+ fi |
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+} |
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+ |
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+src_configure() { |
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+ FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O3 -funroll-loops -ffast-math}}" |
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+ FCFLAGS="${FCFLAGS} -I/usr/include -I/usr/$(get_libdir)/finclude" |
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+ CFLAGS="${CFLAGS:- -O3 -funroll-loops -ffast-math}" |
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+ CXXFLAGS="${CXXFLAGS:- ${CFLAGS}}" |
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+ export FCFLAGS CFLAGS CXXFLAGS |
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+ echo "MAKE = make" > make.inc |
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+ echo "F90 = $FC" >> make.inc |
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+ echo "F90_OPTS = $FCFLAGS" >> make.inc |
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+ echo "F77 = $FC" >> make.inc |
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+ echo "F77_OPTS = $FCFLAGS" >> make.inc |
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+ echo "CC = ${CC}" >> make.inc |
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+ echo "CXX = ${CXX}" >> make.inc |
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+ echo "CFLAGS = ${CFLAGS}" >> make.inc |
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+ echo "CXXFLAGS = ${CXXFLAGS}" >> make.inc |
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+ echo "LD = $(tc-getLD)" >> make.inc |
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+ echo "AR = ar" >> make.inc |
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+ echo "LIB_SYS = " >> make.inc |
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+ if use lapack; then |
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+ echo "LIB_LPK = $(pkg-config --libs lapack)" >> make.inc |
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+ else |
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+ echo "LIB_LPK = lapack.a blas.a" >> make.inc |
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+ fi |
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+ echo "LIB_FFT = fftlib.a" >> make.inc |
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+ if use libxc; then |
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+ echo "LIB_XC = -L/usr/$(get_libdir) -lxc" >> make.inc |
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+ echo "SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90" >>make.inc |
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+ fi |
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+} |
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+ |
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+src_compile() { |
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+ emake -j1 || die "make failed" |
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+} |
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+ |
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+src_test() { |
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+ emake test |
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+} |
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+ |
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+src_install() { |
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+ dobin src/elk src/protex src/eos/eos src/spacegroup/spacegroup |
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+ dobin utilities/elk-bands |
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+ use perl && dobin utilities/xps_exc.pl utilities/se.pl |
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+ dodoc README |
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+ for doc in docs/*; do |
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+ dodoc $doc |
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+ done |
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+ insinto /usr/share/${P} |
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+ doins -r species |
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+ doins -r utilities |
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+ doins -r examples |
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+ doins -r tests |
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+} |