From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: Received: from lists.gentoo.org (pigeon.gentoo.org [208.92.234.80]) by finch.gentoo.org (Postfix) with ESMTP id 330831381F3 for ; Mon, 17 Jun 2013 19:07:18 +0000 (UTC) Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 15D32E0998; Mon, 17 Jun 2013 19:07:17 +0000 (UTC) Received: from smtp.gentoo.org (smtp.gentoo.org [140.211.166.183]) (using TLSv1 with cipher AECDH-AES256-SHA (256/256 bits)) (No client certificate requested) by pigeon.gentoo.org (Postfix) with ESMTPS id 33C04E0998 for ; Mon, 17 Jun 2013 19:07:16 +0000 (UTC) Received: from hornbill.gentoo.org (hornbill.gentoo.org [94.100.119.163]) (using TLSv1 with cipher AECDH-AES256-SHA (256/256 bits)) (No client certificate requested) by smtp.gentoo.org (Postfix) with ESMTPS id E506E33E049 for ; Mon, 17 Jun 2013 19:07:14 +0000 (UTC) Received: from localhost.localdomain (localhost [127.0.0.1]) by hornbill.gentoo.org (Postfix) with ESMTP id 4046CE468F for ; Mon, 17 Jun 2013 19:07:13 +0000 (UTC) From: "Honza Macháček" To: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Honza Macháček" Message-ID: <1371473465.3b97a12c0c2fe8f6968c9cdd84b67b404e280797.honza_machacek@gentoo> Subject: [gentoo-commits] proj/sci:master commit in: sci-physics/bigdft/, sci-physics/bigdft/files/ X-VCS-Repository: proj/sci X-VCS-Files: sci-physics/bigdft/ChangeLog sci-physics/bigdft/bigdft-1.7_pre24.ebuild sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch X-VCS-Directories: sci-physics/bigdft/ sci-physics/bigdft/files/ X-VCS-Committer: honza_machacek X-VCS-Committer-Name: Honza Macháček X-VCS-Revision: 3b97a12c0c2fe8f6968c9cdd84b67b404e280797 X-VCS-Branch: master Date: Mon, 17 Jun 2013 19:07:13 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org X-Archives-Salt: fcc7dac4-c5bb-4bbd-838b-7810bf8fb2d3 X-Archives-Hash: e98af9f0c3b203d3cc4ecfa30ad88f30 commit: 3b97a12c0c2fe8f6968c9cdd84b67b404e280797 Author: Honza Macháček centrum cz> AuthorDate: Mon Jun 17 12:51:05 2013 +0000 Commit: Honza Macháček centrum cz> CommitDate: Mon Jun 17 12:51:05 2013 +0000 URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=3b97a12c Version of bigdft bumped to 1.7_pre24, moved from sci-libs to sci-physics. No longer used as a library by sci-physics/abinit. Usage of LIBDIR/finclude abandoned in favour of /usr/include, as used upstream. --- sci-physics/bigdft/ChangeLog | 147 +++++++++++++++++++++ sci-physics/bigdft/bigdft-1.7_pre24.ebuild | 140 ++++++++++++++++++++ .../files/bigdft-1.7-dev.24-nolib_mods.patch | 25 ++++ 3 files changed, 312 insertions(+) diff --git a/sci-physics/bigdft/ChangeLog b/sci-physics/bigdft/ChangeLog new file mode 100644 index 0000000..0c32817 --- /dev/null +++ b/sci-physics/bigdft/ChangeLog @@ -0,0 +1,147 @@ +# ChangeLog for sci-physics/bigdft +# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 +# $Header: $ + +*bigdft-1.7_pre24 (17 Jun 2013) + + 17 Jun 2013; Honza Macháček + +bigdft-1.7_pre24.ebuild, +files/bigdft-1.7-dev.24-nolib_mods.patch: + Version bumped to 1.7_pre24. Moved from sci-libs to sci-physics, no longer + used as a library by sci-physics/abinit. Usage of LIBDIR/finclude abandoned + in favour of /usr/include, as used upstream. + + 03 Mar 2013; Justin Lecher bigdft-1.7_pre12.ebuild: + Fix issue 52 + + 03 Mar 2013; Justin Lecher bigdft-1.7_pre12.ebuild: + Fix issue 52 + + 22 Feb 2013; Justin Lecher -bigdft-1.6_pre1-r4.ebuild, + bigdft-1.6.0-r2.ebuild, bigdft-1.7_pre12.ebuild, metadata.xml: + Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config; + drop old + + 20 Feb 2013; Honza Macháček + bigdft-1.7_pre12.ebuild: + The setup of python for the compilation of the GPU support in + bigdft-1.7_pre12 improved. + + 20 Feb 2013; Honza Macháček + bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-GPUlink.patch: + Compilation of GPU support in bigdft-1.7_pre12 improved. Yet to be tested. + +*bigdft-1.7_pre12 (17 Jan 2013) + + 17 Jan 2013; Honza Macháček + +bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-libxc_dir_include.patch, + +files/bigdft-1.7-dev.12-nolib_mods.patch, + +files/bigdft-1.7-dev.12-tests.tar.bz2: + New version 1.7-dev.12 (1.7_pre12) from the Abinit site added; used by + sci-physics/abinit-7.0.4 but apparently segfaults it. + +*bigdft-1.6_pre1-r4 (01 Sep 2012) + + 01 Sep 2012; Honza Macháček + -bigdft-1.6_pre1-r3.ebuild, +bigdft-1.6_pre1-r4.ebuild, + -files/bigdft-1.6-tuto.1-GPUlibs.patch, + +files/bigdft-1.6-tuto.1-GPUlibs-1.patch, + -files/bigdft-1.6-tuto.1-bigdft.pc.patch, + +files/bigdft-1.6-tuto.1-bigdft.pc-1.patch: + Patches to install GPU support corrected not to break linking against the + compiled libraries + + 10 Jul 2012; Honza Macháček + files/bigdft-1.6-tuto.1-GPUlibs.patch: + bigdft-1.6-tuto.1-GPUlibs.patch updated not to forget the pkg-config file + +*bigdft-1.6_pre1-r3 (04 Jul 2012) + + 04 Jul 2012; Honza Macháček + -bigdft-1.6_pre1-r2.ebuild, +bigdft-1.6_pre1-r3.ebuild, + +files/bigdft-1.6-tuto.1-GPUlibs.patch, + +files/bigdft-1.6-tuto.1-gcc-4.6.patch: + bigdft-1.6_pre1 from -r2 to -r3: patched to install necessary libraries for + GPU support and to compile with gcc-4.6 + + 22 Jun 2012; Alexey Shvetsov bigdft-1.6.0-r2.ebuild, + bigdft-1.6_pre1-r2.ebuild: + [sci-libs/bigdft] add ~amd64-linux + +*bigdft-1.6.0-r2 (19 Jun 2012) +*bigdft-1.6_pre1-r2 (19 Jun 2012) + + 19 Jun 2012; Honza Macháček + -bigdft-1.6_pre1-r1.ebuild, +bigdft-1.6_pre1-r2.ebuild, + -bigdft-1.6.0-r1.ebuild, +bigdft-1.6.0-r2.ebuild: + Reflect the split of the fortran interface out of sci-libs/netcdf + + 22 May 2012; Justin Lecher bigdft-1.6_pre1-r1.ebuild, + bigdft-1.6.0-r1.ebuild: + Add missing eutils.eclass, bump to EAPI=4, remove unnecessary bits + +*bigdft-1.6.0-r1 (15 May 2012) +*bigdft-1.6_pre1-r1 (15 May 2012) + + 15 May 2012; Honza Macháček + -bigdft-1.6_pre1.ebuild, +bigdft-1.6_pre1-r1.ebuild, -bigdft-1.6.0.ebuild, + +bigdft-1.6.0-r1.ebuild: + pkg-config file corrected + + 30 Mar 2012; Honza Macháček + -bigdft-1.2.0.2.ebuild, -files/bigdft-1.2.0.2-0001.patch, + -files/bigdft-1.2.0.2-0002.patch, -files/bigdft-1.2.0.2-0003.patch, + -files/bigdft-1.2.0.2-0004.patch, -files/bigdft-1.2.0.2-testH.patch, + -bigdft-1.2.0.5.ebuild, -files/bigdft-1.2.0.5-0001.patch, + -bigdft-1.6_pre0.ebuild, -files/bigdft-1.6-tuto-bigdft.pc.patch, + -files/bigdft-1.6-tuto-libxc_dir_include.patch: + Clean-up. + +*bigdft-1.6_pre1 (22 Mar 2012) +*bigdft-1.6_pre0 (22 Mar 2012) + + 22 Mar 2012; Honza Macháček + +bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild, +bigdft-1.6_pre0.ebuild, + +bigdft-1.6_pre1.ebuild, bigdft-1.6.0.ebuild, + +files/bigdft-1.6.0-libxc_dir_include.patch, + +files/bigdft-1.6-tuto.1-bigdft.pc.patch, + +files/bigdft-1.6-tuto.1-libxc_dir_include.patch, + +files/bigdft-1.6-tuto-bigdft.pc.patch, + +files/bigdft-1.6-tuto-libxc_dir_include.patch: + Old versions used by old versions of abinit ressurected. May be removed + forever if nobody complains about the latest abinit. 1.6.0 corrected, + 1.6_pre0 and 1.6_pre1 added; 1.6_pre1 is used by sci-physics/abinit-6.12.1. + +*bigdft-1.6.0 (18 Feb 2012) + + 18 Feb 2012; Justin Lecher -bigdft-1.2.0.2.ebuild, + -bigdft-1.2.0.5.ebuild, +bigdft-1.6.0.ebuild, metadata.xml: + Move to EAPI=4 and autotools-util.eclass + +*bigdft-1.2.0.5 (14 Dec 2011) + + 14 Dec 2011; Honza Macháček + bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild, + +files/bigdft-1.2.0.5-0001.patch: + Version bump to 1.2.0.5 for sci-physics/abinit-6.10.3; still not much + progress towards the current version (1.5.2 and 1.6-tuto) + + 11 Jul 2011; Honza Macháček + bigdft-1.2.0.2.ebuild: + The MPI support, broken by fortran-2.eclass usage, made work again. + + 24 Jun 2011; Justin Lecher bigdft-1.2.0.2.ebuild: + Streamlined fortran-2 eclass usage + + 21 Jun 2011; Justin Lecher bigdft-1.2.0.2.ebuild, + +metadata.xml: + Added fortran-2.eclass support + +*bigdft-1.2.0.2 (17 Jan 2011) + + 17 Jan 2011; Honza Macháček + +bigdft-1.2.0.2.ebuild, +files/bigdft-1.2.0.2-0001.patch, + +files/bigdft-1.2.0.2-0002.patch, +files/bigdft-1.2.0.2-0003.patch, + +files/bigdft-1.2.0.2-0004.patch, +files/bigdft-1.2.0.2-testH.patch: + A bigDFT ebuild for sci-physics/abinit; not the latest version but the abinit + compatible one. + diff --git a/sci-physics/bigdft/bigdft-1.7_pre24.ebuild b/sci-physics/bigdft/bigdft-1.7_pre24.ebuild new file mode 100644 index 0000000..d74906a --- /dev/null +++ b/sci-physics/bigdft/bigdft-1.7_pre24.ebuild @@ -0,0 +1,140 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=5 + +PYTHON_COMPAT=( python2_5 python2_6 python2_7 ) + +inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs + +REAL_PV="${PV/_pre/-dev.}" + +DESCRIPTION="A DFT electronic structure code using a wavelet basis set" +HOMEPAGE="http://bigdft.org/" +SRC_URI="http://launchpad.net/${PN}/master/${REAL_PV}/+download/${PN}-${REAL_PV}.tar.gz" + +LICENSE="GPL-3" +SLOT="0" +KEYWORDS="~amd64 ~x86 ~amd64-linux" +IUSE="cuda doc etsf_io mpi netcdf openmp opencl test" + +RDEPEND=" + >=sci-libs/libxc-1.0[fortran] + virtual/blas + virtual/fortran + virtual/lapack + dev-libs/libyaml + mpi? ( virtual/mpi ) + cuda? ( dev-util/nvidia-cuda-sdk ) + opencl? ( virtual/opencl ) + etsf_io? ( sci-libs/etsf_io ) + netcdf? ( || ( + sci-libs/netcdf[fortran] + sci-libs/netcdf-fortran + ) + )" +DEPEND="${RDEPEND} + virtual/pkgconfig + >=sys-devel/autoconf-2.59 + doc? ( virtual/latex-base ) + ${PYTHON_DEPS} + dev-python/pyyaml[libyaml] + app-arch/tar + app-arch/gzip" + +S="${WORKDIR}/${PN}-${REAL_PV}" + +DOCS=( README INSTALL ChangeLog AUTHORS NEWS ) + +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" + else + tc-export FC F77 CC + fi + + fortran-2_pkg_setup + if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then + die "Please select an openmp capable compiler like gcc[openmp]" + fi + python-any-r1_pkg_setup +} + +src_prepare() { + epatch \ + "${FILESDIR}"/"${PN}-${REAL_PV}"-nolib_mods.patch + + eautoreconf +} + +src_configure() { + local openmp="" + use openmp && openmp="-fopenmp" + local modules="${EPREFIX}/usr/include" + local netcdff_libs="-lnetcdff" + filter-flags '-m*' '-O*' "-pipe" + local nvcflags="${CFLAGS}" + _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*" + local myeconfargs=( + $(use_enable mpi) + --enable-optimised-convolution + --enable-pseudo + --enable-libbigdft + --enable-binaries + --disable-minima-hopping + --disable-internal-libyaml + --enable-internal-libabinit + --with-moduledir="${modules}" + --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \ + $($(tc-getPKG_CONFIG) --libs-only-l blas)" + --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \ + $($(tc-getPKG_CONFIG) --libs-only-L blas)" + --with-libxc="yes" + --disable-internal-libxc + $(use_enable cuda cuda-gpu) + $(use_with cuda cuda-path /opt/cuda) + $(use_with cuda nvcc-flags "${nvcflags}") + $(use_enable opencl) + $(use_with etsf_io etsf-io) + "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")" + PKG_CONFIG="$(tc-getPKG_CONFIG)" + FCFLAGS="${FCFLAGS} ${openmp} -I${modules}" + LD="$(tc-getLD)" + CPP="$(tc-getCPP)" + ) + autotools-utils_src_configure +} + +src_compile() { + #autotools-utils_src_compile() expanded + _check_build_dir + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + emake -j1 + sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc + popd > /dev/null + + #autotools-utils_src_compile + use doc && autotools-utils_src_compile doc +} + +src_test() { + if use test; then + #autotools-utils_src_test() expanded + _check_build_dir + pushd "${BUILD_DIR}" > /dev/null || die + # Run default src_test as defined in ebuild.sh + cd tests + emake -j1 check + popd > /dev/null + fi +} + +src_install() { + autotools-utils_src_install HAVE_LIBXC=1 +} diff --git a/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch b/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch new file mode 100644 index 0000000..de3555b --- /dev/null +++ b/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch @@ -0,0 +1,25 @@ +diff -Naurp bigdft-1.7-dev.24.orig/src/Makefile.am bigdft-1.7-dev.24/src/Makefile.am +--- bigdft-1.7-dev.24.orig/src/Makefile.am 2013-03-12 12:56:53.000000000 +0000 ++++ bigdft-1.7-dev.24/src/Makefile.am 2013-04-10 09:29:31.073319847 +0000 +@@ -56,6 +56,9 @@ bigdft_library_rpath = + endif + if BUILD_LIB_BIGDFT + lib_bigdft = libbigdft.a libdft_common.a ++else ++lib_bigdft = ++endif + PS_SOURCES = PSolver/Build_Kernel.f90 \ + PSolver/xcenergy.f90 \ + PSolver/3Dgradient.f90 \ +@@ -64,11 +67,6 @@ PS_SOURCES = PSolver/Build_Kernel.f90 \ + PSolver/wofz.f90 \ + lib/fft/fft3d.f90 + PS_MODULES = PSolver/Poisson_Solver.f90 +-else +-lib_bigdft = +-PS_SOURCES = +-PS_MODULES = +-endif + if BUILD_BINARIES + binaries_sources = bigdft memguess splsad NEB frequencies MDanalysis $(minima_hopping_sources) bart abscalc BigDFT2Wannier WaCo NEB_images + local_binaries = test_forces