diff options
Diffstat (limited to 'sci-physics/elk')
| -rw-r--r-- | sci-physics/elk/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-physics/elk/Manifest | 5 | ||||
| -rw-r--r-- | sci-physics/elk/elk-1.4.18.ebuild | 115 |
3 files changed, 124 insertions, 3 deletions
diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog index 34c82fc89..b184d1ce9 100644 --- a/sci-physics/elk/ChangeLog +++ b/sci-physics/elk/ChangeLog @@ -1,7 +1,12 @@ # ChangeLog for sci-physics/elk -# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2 +# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*elk-1.4.18 (18 Apr 2012) + + 18 Apr 2012; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-1.4.18.ebuild: + A version bump to 1.4.18. + *elk-1.4.5 (14 Dec 2011) 14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz> elk-1.3.15.ebuild, diff --git a/sci-physics/elk/Manifest b/sci-physics/elk/Manifest index 691e2f6ba..88dada474 100644 --- a/sci-physics/elk/Manifest +++ b/sci-physics/elk/Manifest @@ -1,2 +1,3 @@ -DIST elk-1.3.15.tgz 1834503 RMD160 584eab8a026abad3b669cafee75103d6089025c2 SHA1 e4cc2e696f90c96b3a07f5b9a12de50c0123e9a0 SHA256 6e35d1c3830aeea0fe8016e25efa9debddf0e4bd90fe910520a35608a2f81fcf -DIST elk-1.4.5.tgz 1851444 RMD160 a73b86ef1e4843ec23962e56973dc1082f8f7d8f SHA1 8de1a106ccfbd1a0014ecd83d61df677ec00da23 SHA256 84c4e19da2d76e25f0395343aa6e7ecf883a9a870d7b1c5256336e220d1fbb9e +DIST elk-1.3.15.tgz 1834503 SHA256 6e35d1c3830aeea0fe8016e25efa9debddf0e4bd90fe910520a35608a2f81fcf SHA512 ab18c78616447abdba7f82215cf4f10ff26eb052e47693266246b60225a436d21f877f5b97f3e62c0a91d2fd267c9e017568e8d5a80e488835d279d40494cf1e WHIRLPOOL fc528cd6e4ca0ddf42996f126aaf7cbcfd65bcc284faa9c0eb84cfcfae1055f20c83aea8dc5bfefeacb4a29755980f5881ec2fecc8fabb648727780c4b1cea93 +DIST elk-1.4.18.tgz 1855415 SHA256 14df155a254f0d0b24ffa98a3a25130e1d55f652f87f1f20781bb45169a20281 SHA512 5bcae5903aa6880fa43000f43e2f6aa5789d20107e0dd004104821ae39e663d6e1172441c3b69ed214fde0b6786450be16800116c0905288afc6fe644c8190a2 WHIRLPOOL dddb8b8eca84484bb1d8906ba2ccb53659509f7624b7b602758857c81a3f7e81c0f8b17037c1dd760c5bfdec47e57e92d88fda956bd1c2feb3b41bb42812925f +DIST elk-1.4.5.tgz 1851444 SHA256 84c4e19da2d76e25f0395343aa6e7ecf883a9a870d7b1c5256336e220d1fbb9e SHA512 8fdecd8e11a3b53e8a891963d005d753cc06ce3c5a27cfe581f2d64edbdc620551d3a91ce31be31f50fce60beb402562662b215e64ae93e4dbf507910c31e7be WHIRLPOOL 6b463d09e1e5e75e8a08cc9224a57d93927ce1998653872ace73f1bf9bcf3f9a826eaea284319bdb85f19da16523430ff62496171a4b497103f8bc45d00e2391 diff --git a/sci-physics/elk/elk-1.4.18.ebuild b/sci-physics/elk/elk-1.4.18.ebuild new file mode 100644 index 000000000..27b3f3af5 --- /dev/null +++ b/sci-physics/elk/elk-1.4.18.ebuild @@ -0,0 +1,115 @@ +# Copyright 1999-2012 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI="4" + +inherit eutils fortran-2 multilib toolchain-funcs + +DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW) code with advanced features." +HOMEPAGE="http://elk.sourceforge.net/" +SRC_URI="mirror://sourceforge/${PN}/${P}.tgz" + +LICENSE="GPL-3" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="-debug lapack libxc mpi openmp perl test" + +RDEPEND="lapack? ( virtual/blas + virtual/lapack ) + libxc? ( =sci-libs/libxc-1*[fortran] ) + mpi? ( virtual/mpi )" +DEPEND="${RDEPEND} + perl? ( dev-lang/perl ) + dev-util/pkgconfig" + +DOCS=( README ) + +FORTRAN_STANDARD=90 + +pkg_setup() { + # fortran-2.eclass does not handle mpi wrappers + if use mpi; then + export FC="mpif90" + export F77="mpif77" + export CC="mpicc" + export CXX="mpic++" + else + tc-export FC F77 CC CXX + fi + + if use openmp; then + FORTRAN_NEED_OPENMP=1 + fi + + fortran-2_pkg_setup + + if use openmp; then + export FC="${FC} -fopenmp" + export F77="${F77} -fopenmp" + export CC="${CC} -fopenmp" + export CXX="${CXX} -fopenmp" + fi +} + +src_prepare() { + if use libxc; then + sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile" + fi + if use mpi; then + sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile" + fi +} + +src_configure() { + FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O3 -funroll-loops -ffast-math}}" + FCFLAGS="${FCFLAGS} -I/usr/include -I/usr/$(get_libdir)/finclude" + CFLAGS="${CFLAGS:- -O3 -funroll-loops -ffast-math}" + CXXFLAGS="${CXXFLAGS:- ${CFLAGS}}" + export FCFLAGS CFLAGS CXXFLAGS + echo "MAKE = make" > make.inc + echo "F90 = $FC" >> make.inc + echo "F90_OPTS = $FCFLAGS" >> make.inc + echo "F77 = $FC" >> make.inc + echo "F77_OPTS = $FCFLAGS" >> make.inc + echo "CC = ${CC}" >> make.inc + echo "CXX = ${CXX}" >> make.inc + echo "CFLAGS = ${CFLAGS}" >> make.inc + echo "CXXFLAGS = ${CXXFLAGS}" >> make.inc + echo "LD = $(tc-getLD)" >> make.inc + echo "AR = ar" >> make.inc + echo "LIB_SYS = " >> make.inc + if use lapack; then + echo "LIB_LPK = $(pkg-config --libs lapack)" >> make.inc + else + echo "LIB_LPK = lapack.a blas.a" >> make.inc + fi + echo "LIB_FFT = fftlib.a" >> make.inc + if use libxc; then + echo "LIB_XC = -L/usr/$(get_libdir) -lxc" >> make.inc + echo "SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90" >>make.inc + fi +} + +src_compile() { + emake -j1 || die "make failed" +} + +src_test() { + emake test +} + +src_install() { + dobin src/elk src/protex src/eos/eos src/spacegroup/spacegroup + dobin utilities/elk-bands + use perl && dobin utilities/xps_exc.pl utilities/se.pl + dodoc README + for doc in docs/*; do + dodoc $doc + done + insinto /usr/share/${P} + doins -r species + doins -r utilities + doins -r examples + doins -r tests +} |