From mboxrd@z Thu Jan 1 00:00:00 1970 Received: from pigeon.gentoo.org ([208.92.234.80] helo=lists.gentoo.org) by finch.gentoo.org with esmtp (Exim 4.60) (envelope-from ) id 1SAhIz-0007cA-At for garchives@archives.gentoo.org; Thu, 22 Mar 2012 12:39:49 +0000 Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 58BF3E088D; Thu, 22 Mar 2012 12:39:42 +0000 (UTC) Received: from smtp.gentoo.org (smtp.gentoo.org [140.211.166.183]) by pigeon.gentoo.org (Postfix) with ESMTP id E5966E088D for ; Thu, 22 Mar 2012 12:39:41 +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 18A2C1B400B for ; Thu, 22 Mar 2012 12:39:41 +0000 (UTC) Received: from localhost.localdomain (localhost [127.0.0.1]) by hornbill.gentoo.org (Postfix) with ESMTP id D515FE5403 for ; Thu, 22 Mar 2012 12:39:39 +0000 (UTC) From: "Honza Macháček" To: gentoo-commits@lists.gentoo.org Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Honza Macháček" Message-ID: <1332419960.de11633feb6440593669f655eb088de809b7067f.honza_machacek@gentoo> Subject: [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/, sci-physics/abinit/files/, ... X-VCS-Repository: proj/sci X-VCS-Files: sci-libs/bigdft/ChangeLog sci-libs/bigdft/bigdft-1.2.0.2.ebuild sci-libs/bigdft/bigdft-1.2.0.5.ebuild sci-libs/bigdft/bigdft-1.6.0.ebuild sci-libs/bigdft/bigdft-1.6_pre0.ebuild sci-libs/bigdft/bigdft-1.6_pre1.ebuild sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch sci-physics/abinit/ChangeLog sci-physics/abinit/abinit-6.10.1.ebuild sci-physics/abinit/abinit-6.12.1.ebuild sci-physics/abinit/files/6.12.1-autoconf.patch sci-physics/abinit/files/6.12.1-bigDFT-1.6.0.patch sci-physics/abinit/files/6.12.1-gui-conf.patch sci-physics/abinit/files/6.12.1-libabinit_options.patch sci-physics/abinit/files/6.12.1-xmalloc.patch sci-physics/abinit/metadata.xml X-VCS-Directories: sci-libs/bigdft/ sci-libs/bigdft/files/ sci-physics/abinit/files/ sci-physics/abinit/ X-VCS-Committer: honza_machacek X-VCS-Committer-Name: Honza Macháček X-VCS-Revision: de11633feb6440593669f655eb088de809b7067f X-VCS-Branch: master Date: Thu, 22 Mar 2012 12:39:39 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: quoted-printable X-Archives-Salt: 63b9b0db-4884-4b8f-90d7-91916351fd41 X-Archives-Hash: 9e2a3da0c0b9c504c89bfd514c655de5 commit: de11633feb6440593669f655eb088de809b7067f Author: Honza Mach=C3=A1=C4=8Dek centrum cz> AuthorDate: Thu Mar 22 12:39:20 2012 +0000 Commit: Honza Mach=C3=A1=C4=8Dek centrum cz> CommitDate: Thu Mar 22 12:39:20 2012 +0000 URL: http://git.overlays.gentoo.org/gitweb/?p=3Dproj/sci.git;a=3Dc= ommit;h=3Dde11633f sci-libs/bigdft-1.6.0 corrected, sci-physics/abinit-6.12.1 added and move= d to autotools-utils, sci-libs/bigdft-1.6_pre1 it depends on added. Old v= ersions of bigdft needed by old versions of abinit ressurected. --- sci-libs/bigdft/ChangeLog | 15 + sci-libs/bigdft/bigdft-1.2.0.2.ebuild | 89 ++++++ .../{bigdft-1.6.0.ebuild =3D> bigdft-1.2.0.5.ebuild} | 77 +++--- sci-libs/bigdft/bigdft-1.6.0.ebuild | 100 ++++-- sci-libs/bigdft/bigdft-1.6_pre0.ebuild | 125 ++++++++ sci-libs/bigdft/bigdft-1.6_pre1.ebuild | 128 ++++++++ .../bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch | 203 ++++++++++++ .../files/bigdft-1.6-tuto-libxc_dir_include.patch | 50 +++ .../bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch | 203 ++++++++++++ .../bigdft-1.6-tuto.1-libxc_dir_include.patch | 50 +++ .../files/bigdft-1.6.0-libxc_dir_include.patch | 50 +++ sci-physics/abinit/ChangeLog | 15 +- sci-physics/abinit/abinit-6.10.1.ebuild | 211 ------------ sci-physics/abinit/abinit-6.12.1.ebuild | 334 ++++++++++++++= ++++++ sci-physics/abinit/files/6.12.1-autoconf.patch | 21 ++ sci-physics/abinit/files/6.12.1-bigDFT-1.6.0.patch | 61 ++++ sci-physics/abinit/files/6.12.1-gui-conf.patch | 12 + .../abinit/files/6.12.1-libabinit_options.patch | 57 ++++ sci-physics/abinit/files/6.12.1-xmalloc.patch | 48 +++ sci-physics/abinit/metadata.xml | 5 + 20 files changed, 1575 insertions(+), 279 deletions(-) diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog index ec29389..60bf2cd 100644 --- a/sci-libs/bigdft/ChangeLog +++ b/sci-libs/bigdft/ChangeLog @@ -2,6 +2,21 @@ # Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ =20 +*bigdft-1.6_pre1 (22 Mar 2012) +*bigdft-1.6_pre0 (22 Mar 2012) + + 22 Mar 2012; Honza Mach=C3=A1=C4=8Dek + +bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild, +bigdft-1.6_pre0.ebuil= d, + +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 remove= d + 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) =20 18 Feb 2012; Justin Lecher -bigdft-1.2.0.2.ebuild, diff --git a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild b/sci-libs/bigdft/bigd= ft-1.2.0.2.ebuild new file mode 100644 index 0000000..208b45d --- /dev/null +++ b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild @@ -0,0 +1,89 @@ +# Copyright 1999-2012 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=3D3 + +inherit eutils fortran-2 toolchain-funcs + +DESCRIPTION=3D"A DFT electronic structure code using a wavelet basis set= " +HOMEPAGE=3D"http://inac.cea.fr/L_Sim/BigDFT/" +SRC_URI=3D" + http://inac.cea.fr/L_Sim/BigDFT/${P}.tar.gz + http://inac.cea.fr/L_Sim/BigDFT/${PN}-1.3.2.tar.gz" + +LICENSE=3D"GPL-3" +SLOT=3D"0" +KEYWORDS=3D"~amd64 ~x86" +IUSE=3D"cuda doc mpi test" + +RDEPEND=3D" + =3Dsci-libs/libxc-1*[fortran] + virtual/blas + virtual/fortran + virtual/lapack + mpi? ( virtual/mpi ) + cuda? ( dev-util/nvidia-cuda-sdk )" +DEPEND=3D"${RDEPEND} + dev-util/pkgconfig + >=3Dsys-devel/autoconf-2.59 + doc? ( virtual/latex-base )" + +src_prepare() { + epatch \ + "${FILESDIR}"/${P}-0001.patch \ + "${FILESDIR}"/${P}-0002.patch \ + "${FILESDIR}"/${P}-0003.patch \ + "${FILESDIR}"/${P}-0004.patch \ + "${FILESDIR}"/${P}-testH.patch + + rm -r src/PSolver/ABINIT-common + mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/ + sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \ + src/PSolver/ABINIT-common/Makefile.* + sed -i -e's%config\.inc%config.h%g' \ + src/PSolver/ABINIT-common/*.F90 +} + +src_configure() { + # fortran-2.eclass does not handle mpi wrappers + if use mpi; then + export FC=3D"mpif90" + export CC=3D"mpicc" + else + tc-export FC CC + fi + + econf \ + $(use_enable mpi) \ + --enable-libpoissonsolver \ + --enable-libbigdft \ + --enable-binaries \ + --with-moduledir=3D/usr/$(get_libdir)/finclude \ + --with-ext-linalg=3D"`pkg-config --libs-only-l lapack`" \ + --with-ext-linalg-path=3D"`pkg-config --libs-only-L lapack`" \ + --with-xc-module-path=3D"/usr/lib/finclude" \ + $(use_enable cuda cuda-gpu) \ + $(use_with cuda cuda-path /opt/cuda) \ + $(use_with cuda lib-cutils /opt/cuda/lib) \ + FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}}" \ + LD=3D"$(tc-getLD)" +} + +src_compile() { + emake -j1 HAVE_LIBXC=3D1 || die "make failed" + if use doc; then + emake HAVE_LIBXC=3D1 doc || die "make doc failed" + fi +} + +src_test() { + if use test; then + emake check + fi +} + +src_install() { + emake HAVE_LIBXC=3D1 DESTDIR=3D"${D}" install || die "install failed" + dodoc README INSTALL ChangeLog AUTHORS NEWS || die "dodoc failed" +} diff --git a/sci-libs/bigdft/bigdft-1.6.0.ebuild b/sci-libs/bigdft/bigdft= -1.2.0.5.ebuild similarity index 51% copy from sci-libs/bigdft/bigdft-1.6.0.ebuild copy to sci-libs/bigdft/bigdft-1.2.0.5.ebuild index 2def6c6..161d7de 100644 --- a/sci-libs/bigdft/bigdft-1.6.0.ebuild +++ b/sci-libs/bigdft/bigdft-1.2.0.5.ebuild @@ -4,9 +4,7 @@ =20 EAPI=3D3 =20 -FORTRAN_STANDARD=3D90 - -inherit autotools-utils eutils fortran-2 toolchain-funcs +inherit eutils fortran-2 toolchain-funcs =20 DESCRIPTION=3D"A DFT electronic structure code using a wavelet basis set= " HOMEPAGE=3D"http://inac.cea.fr/L_Sim/BigDFT/" @@ -17,14 +15,13 @@ SRC_URI=3D" LICENSE=3D"GPL-3" SLOT=3D"0" KEYWORDS=3D"~amd64 ~x86" -IUSE=3D"cuda doc mpi static-libs test" +IUSE=3D"cuda doc mpi test" =20 RDEPEND=3D" - sci-libs/libxc[fortran] + =3Dsci-libs/libxc-1*[fortran] virtual/blas virtual/fortran virtual/lapack - virtual/opencl mpi? ( virtual/mpi ) cuda? ( dev-util/nvidia-cuda-sdk )" DEPEND=3D"${RDEPEND} @@ -32,7 +29,20 @@ DEPEND=3D"${RDEPEND} >=3Dsys-devel/autoconf-2.59 doc? ( virtual/latex-base )" =20 -pkg_setup() { +src_prepare() { + epatch \ + "${FILESDIR}"/${P}-0001.patch \ + "${FILESDIR}"/${PN}-1.2.0.2-testH.patch + + rm -r src/PSolver/ABINIT-common + mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/ + sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \ + src/PSolver/ABINIT-common/Makefile.* + sed -i -e's%config\.inc%config.h%g' \ + src/PSolver/ABINIT-common/*.F90 +} + +src_configure() { # fortran-2.eclass does not handle mpi wrappers if use mpi; then export FC=3D"mpif90" @@ -40,41 +50,34 @@ pkg_setup() { else tc-export FC CC fi - fortran-2_pkg_setup -} - -src_prepare() { - mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/ || die - sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \ - src/PSolver/ABINIT-common/Makefile.* || die - sed -i -e's%config\.inc%config.h%g' \ - src/PSolver/ABINIT-common/*.F90 || die - autotools-utils_src_prepare -} - -src_configure() { =20 - local myeconfargs=3D( - --enable-libpoissonsolver - --enable-libbigdft - --enable-binaries - --with-moduledir=3D/usr/$(get_libdir)/finclude - --with-ext-linalg=3D"$(pkg-config --libs-only-l lapack)" - --with-ext-linalg-path=3D"$(pkg-config --libs-only-L lapack)" - --with-xc-module-path=3D"/usr/lib/finclude" - $(use_enable mpi) - $(use_enable cuda cuda-gpu) - $(use_with cuda cuda-path /opt/cuda) - $(use_with cuda lib-cutils /opt/cuda/lib) - FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}}" + econf \ + $(use_enable mpi) \ + --enable-libpoissonsolver \ + --enable-libbigdft \ + --enable-binaries \ + --with-moduledir=3D/usr/$(get_libdir)/finclude \ + --with-ext-linalg=3D"`pkg-config --libs-only-l lapack`" \ + --with-ext-linalg-path=3D"`pkg-config --libs-only-L lapack`" \ + --with-xc-module-path=3D"/usr/lib/finclude" \ + $(use_enable cuda cuda-gpu) \ + $(use_with cuda cuda-path /opt/cuda) \ + $(use_with cuda lib-cutils /opt/cuda/lib) \ + FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}}" \ LD=3D"$(tc-getLD)" - ) - autotools-utils_src_configure } =20 src_compile() { - autotools-utils_src_compile HAVE_ETSF_XC=3D1 - use doc && autotools-utils_src_compile HAVE_ETSF_XC=3D1 doc + emake -j1 HAVE_ETSF_XC=3D1 || die "make failed" + if use doc; then + emake HAVE_ETSF_XC=3D1 doc || die "make doc failed" + fi +} + +src_test() { + if use test; then + emake check + fi } =20 src_install() { diff --git a/sci-libs/bigdft/bigdft-1.6.0.ebuild b/sci-libs/bigdft/bigdft= -1.6.0.ebuild index 2def6c6..66ea41f 100644 --- a/sci-libs/bigdft/bigdft-1.6.0.ebuild +++ b/sci-libs/bigdft/bigdft-1.6.0.ebuild @@ -2,82 +2,122 @@ # Distributed under the terms of the GNU General Public License v2 # $Header: $ =20 -EAPI=3D3 +EAPI=3D"4" =20 -FORTRAN_STANDARD=3D90 - -inherit autotools-utils eutils fortran-2 toolchain-funcs +inherit autotools-utils flag-o-matic fortran-2 toolchain-funcs =20 DESCRIPTION=3D"A DFT electronic structure code using a wavelet basis set= " HOMEPAGE=3D"http://inac.cea.fr/L_Sim/BigDFT/" + +REAL_P=3D"${P/_pre0/-tuto}" +S=3D"${WORKDIR}/${REAL_P}" + SRC_URI=3D" - http://inac.cea.fr/L_Sim/BigDFT/${P}.tar.gz - http://inac.cea.fr/L_Sim/BigDFT/${PN}-1.3.2.tar.gz" + http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz + " =20 LICENSE=3D"GPL-3" SLOT=3D"0" KEYWORDS=3D"~amd64 ~x86" -IUSE=3D"cuda doc mpi static-libs test" +IUSE=3D"cuda doc etsf_io mpi netcdf opencl test" =20 RDEPEND=3D" - sci-libs/libxc[fortran] + =3Dsci-libs/libxc-1*[fortran] virtual/blas virtual/fortran virtual/lapack - virtual/opencl mpi? ( virtual/mpi ) - cuda? ( dev-util/nvidia-cuda-sdk )" + cuda? ( dev-util/nvidia-cuda-sdk ) + opencl? ( + || ( + dev-util/nvidia-cuda-sdk + dev-util/amdstream + ) + ) + etsf_io? ( sci-libs/etsf_io ) + netcdf? ( + sci-libs/netcdf[fortran] + ) + " DEPEND=3D"${RDEPEND} dev-util/pkgconfig >=3Dsys-devel/autoconf-2.59 doc? ( virtual/latex-base )" =20 +DOCS=3D( README INSTALL ChangeLog AUTHORS NEWS ) + +FORTRAN_STANDARD=3D90 + pkg_setup() { # fortran-2.eclass does not handle mpi wrappers if use mpi; then export FC=3D"mpif90" + export F77=3D"mpif77" export CC=3D"mpicc" else - tc-export FC CC + tc-export FC F77 CC fi + fortran-2_pkg_setup } =20 src_prepare() { - mv ../${PN}-1.3.2/src/PSolver/ABINIT-common src/PSolver/ || die - sed -i -e's%@LIBXC_INCLUDE@%-I/usr/lib/finclude%g' \ - src/PSolver/ABINIT-common/Makefile.* || die - sed -i -e's%config\.inc%config.h%g' \ - src/PSolver/ABINIT-common/*.F90 || die - autotools-utils_src_prepare + epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch + eautoreconf } =20 src_configure() { - + local modules=3D"/usr/$(get_libdir)/finclude" + local netcdff_libs=3D"-lnetcdff" + filter-flags '-m*' '-O*' "-pipe" + local nvcflags=3D"${CFLAGS}" +# _filter-var nvcflags '-m*' '-O*' "-pipe" local myeconfargs=3D( - --enable-libpoissonsolver + $(use_enable mpi) + --enable-optimised-convolution + --enable-pseudo --enable-libbigdft --enable-binaries - --with-moduledir=3D/usr/$(get_libdir)/finclude - --with-ext-linalg=3D"$(pkg-config --libs-only-l lapack)" - --with-ext-linalg-path=3D"$(pkg-config --libs-only-L lapack)" - --with-xc-module-path=3D"/usr/lib/finclude" - $(use_enable mpi) + --disable-minima-hopping + --with-moduledir=3D"${modules}" + --with-ext-linalg=3D"$(pkg-config --libs-only-l lapack) \ + $(pkg-config --libs-only-l blas)" + --with-ext-linalg-path=3D"$(pkg-config --libs-only-L lapack) \ + $(pkg-config --libs-only-L blas)" + --disable-internal-libxc + --with-libxc-path=3D"/usr" + --with-libxc-include=3D"${modules}" $(use_enable cuda cuda-gpu) $(use_with cuda cuda-path /opt/cuda) - $(use_with cuda lib-cutils /opt/cuda/lib) - FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}}" + $(use_with cuda nvcc-flags "${nvcflags}") + $(use_enable opencl) + $(use_with opencl ocl-path /usr) + $(use_with etsf_io etsf-io) + $(use_with etsf_io etsf-io-path "/usr") + $(use_with etsf_io netcdf-path "$(pkg-config --libs-only-L netcdf)") + "$(use etsf_io && echo "--with-netcdf-libs=3D$(pkg-config --libs netcd= f) ${netcdff_libs}")" + FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}} -I${modules}" LD=3D"$(tc-getLD)" + CPP=3D"$(tc-getCPP)" ) autotools-utils_src_configure } =20 src_compile() { - autotools-utils_src_compile HAVE_ETSF_XC=3D1 - use doc && autotools-utils_src_compile HAVE_ETSF_XC=3D1 doc + #autotools-utils_src_compile() expanded + _check_build_dir + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + emake -j1 || die 'emake failed' + sed -i -e's%\$(top_builddir)/src/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc + popd > /dev/null + + use doc && autotools-utils_src_compile doc +} + +src_test() { + use test && autotools-utils_src_test } =20 src_install() { - emake HAVE_ETSF_XC=3D1 DESTDIR=3D"${D}" install || die "install failed" - dodoc README INSTALL ChangeLog AUTHORS NEWS || die "dodoc failed" + autotools-utils_src_install HAVE_LIBXC=3D1 } diff --git a/sci-libs/bigdft/bigdft-1.6_pre0.ebuild b/sci-libs/bigdft/big= dft-1.6_pre0.ebuild new file mode 100644 index 0000000..f15fa23 --- /dev/null +++ b/sci-libs/bigdft/bigdft-1.6_pre0.ebuild @@ -0,0 +1,125 @@ +# Copyright 1999-2012 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=3D"4" + +inherit autotools-utils flag-o-matic fortran-2 toolchain-funcs + +DESCRIPTION=3D"A DFT electronic structure code using a wavelet basis set= " +HOMEPAGE=3D"http://inac.cea.fr/L_Sim/BigDFT/" + +REAL_P=3D"${P/_pre/-tuto.}" +REAL_P=3D"${REAL_P/-tuto.0/-tuto}" +S=3D"${WORKDIR}/${REAL_P}" + +SRC_URI=3D" + http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz + " + +LICENSE=3D"GPL-3" +SLOT=3D"0" +KEYWORDS=3D"~amd64 ~x86" +IUSE=3D"cuda doc etsf_io mpi netcdf opencl test" + +RDEPEND=3D" + =3Dsci-libs/libxc-1*[fortran] + virtual/blas + virtual/fortran + virtual/lapack + mpi? ( virtual/mpi ) + cuda? ( dev-util/nvidia-cuda-sdk ) + opencl? ( + || ( + dev-util/nvidia-cuda-sdk + dev-util/amdstream + ) + ) + etsf_io? ( sci-libs/etsf_io ) + netcdf? ( + sci-libs/netcdf[fortran] + ) + " +DEPEND=3D"${RDEPEND} + dev-util/pkgconfig + >=3Dsys-devel/autoconf-2.59 + doc? ( virtual/latex-base )" + +DOCS=3D( README INSTALL ChangeLog AUTHORS NEWS ) + +FORTRAN_STANDARD=3D90 + +pkg_setup() { + # fortran-2.eclass does not handle mpi wrappers + if use mpi; then + export FC=3D"mpif90" + export F77=3D"mpif77" + export CC=3D"mpicc" + else + tc-export FC F77 CC + fi + + fortran-2_pkg_setup +} + +src_prepare() { + epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch + epatch "${FILESDIR}"/"${REAL_P}"-bigdft.pc.patch + eautoreconf +} + +src_configure() { + local modules=3D"/usr/$(get_libdir)/finclude" + local netcdff_libs=3D"-lnetcdff" + filter-flags '-m*' '-O*' "-pipe" + local nvcflags=3D"${CFLAGS}" +# _filter-var nvcflags '-m*' '-O*' "-pipe" + local myeconfargs=3D( + $(use_enable mpi) + --enable-optimised-convolution + --enable-pseudo + --enable-libbigdft + --enable-binaries + --disable-minima-hopping + --with-moduledir=3D"${modules}" + --with-ext-linalg=3D"$(pkg-config --libs-only-l lapack) \ + $(pkg-config --libs-only-l blas)" + --with-ext-linalg-path=3D"$(pkg-config --libs-only-L lapack) \ + $(pkg-config --libs-only-L blas)" + --disable-internal-libxc + --with-libxc-path=3D"/usr" + --with-libxc-include=3D"${modules}" + $(use_enable cuda cuda-gpu) + $(use_with cuda cuda-path /opt/cuda) + $(use_with cuda nvcc-flags "${nvcflags}") + $(use_enable opencl) + $(use_with opencl ocl-path /usr) + $(use_with etsf_io etsf-io) + $(use_with etsf_io etsf-io-path "/usr") + $(use_with etsf_io netcdf-path "$(pkg-config --libs-only-L netcdf)") + "$(use etsf_io && echo "--with-netcdf-libs=3D$(pkg-config --libs netcd= f) ${netcdff_libs}")" + FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}} -I${modules}" + LD=3D"$(tc-getLD)" + CPP=3D"$(tc-getCPP)" + ) + autotools-utils_src_configure +} + +src_compile() { + #autotools-utils_src_compile() expanded + _check_build_dir + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + emake -j1 || die 'emake failed' + sed -i -e's%\$(top_builddir)/src/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc + popd > /dev/null + + use doc && autotools-utils_src_compile doc +} + +src_test() { + use test && autotools-utils_src_test +} + +src_install() { + autotools-utils_src_install HAVE_LIBXC=3D1 +} diff --git a/sci-libs/bigdft/bigdft-1.6_pre1.ebuild b/sci-libs/bigdft/big= dft-1.6_pre1.ebuild new file mode 100644 index 0000000..21cff15 --- /dev/null +++ b/sci-libs/bigdft/bigdft-1.6_pre1.ebuild @@ -0,0 +1,128 @@ +# Copyright 1999-2012 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=3D"4" + +inherit autotools-utils flag-o-matic fortran-2 toolchain-funcs + +DESCRIPTION=3D"A DFT electronic structure code using a wavelet basis set= " +HOMEPAGE=3D"http://inac.cea.fr/L_Sim/BigDFT/" + +REAL_P=3D"${P/_pre/-tuto.}" +REAL_P=3D"${REAL_P/-tuto.0/-tuto}" +S=3D"${WORKDIR}/${REAL_P}" + +SRC_URI=3D" + http://inac.cea.fr/L_Sim/BigDFT/${REAL_P}.tar.gz + " + +LICENSE=3D"GPL-3" +SLOT=3D"0" +KEYWORDS=3D"~amd64 ~x86" +IUSE=3D"cuda doc etsf_io mpi netcdf opencl test" + +RDEPEND=3D" + =3Dsci-libs/libxc-1*[fortran] + virtual/blas + virtual/fortran + virtual/lapack + mpi? ( virtual/mpi ) + cuda? ( dev-util/nvidia-cuda-sdk ) + opencl? ( + || ( + dev-util/nvidia-cuda-sdk + dev-util/amdstream + ) + ) + etsf_io? ( sci-libs/etsf_io ) + netcdf? ( + sci-libs/netcdf[fortran] + ) + " +DEPEND=3D"${RDEPEND} + dev-util/pkgconfig + >=3Dsys-devel/autoconf-2.59 + doc? ( virtual/latex-base )" + +DOCS=3D( README INSTALL ChangeLog AUTHORS NEWS ) + +FORTRAN_STANDARD=3D90 + +pkg_setup() { + # fortran-2.eclass does not handle mpi wrappers + if use mpi; then + export FC=3D"mpif90" + export F77=3D"mpif77" + export CC=3D"mpicc" + else + tc-export FC F77 CC + fi + + fortran-2_pkg_setup +} + +src_prepare() { + epatch "${FILESDIR}"/"${REAL_P}"-libxc_dir_include.patch + epatch "${FILESDIR}"/"${REAL_P}"-bigdft.pc.patch + sed -i -e's/capitalize_module_ext/ax_fc_mod_ext/g' "${S}"/configure + sed -i -e's/capitalize_module_ext/ax_fc_mod_ext/g' "${S}"/configure.ac + eautoreconf +} + +src_configure() { + local modules=3D"/usr/$(get_libdir)/finclude" + local netcdff_libs=3D"-lnetcdff" + filter-flags '-m*' '-O*' "-pipe" + local nvcflags=3D"${CFLAGS}" +# _filter-var nvcflags '-m*' '-O*' "-pipe" + local myeconfargs=3D( + $(use_enable mpi) + --enable-optimised-convolution + --enable-pseudo + --enable-libbigdft + --enable-binaries + --disable-minima-hopping + --with-moduledir=3D"${modules}" + --with-ext-linalg=3D"$(pkg-config --libs-only-l lapack) \ + $(pkg-config --libs-only-l blas)" + --with-ext-linalg-path=3D"$(pkg-config --libs-only-L lapack) \ + $(pkg-config --libs-only-L blas)" + --enable-libxc + --disable-internal-libxc + --with-libxc-path=3D"/usr" + --with-libxc-include=3D"${modules}" + $(use_enable cuda cuda-gpu) + $(use_with cuda cuda-path /opt/cuda) + $(use_with cuda nvcc-flags "${nvcflags}") + $(use_enable opencl) + $(use_with opencl ocl-path /usr) + $(use_with etsf_io etsf-io) + $(use_with etsf_io etsf-io-path "/usr") + $(use_with etsf_io netcdf-path "$(pkg-config --libs-only-L netcdf)") + "$(use etsf_io && echo "--with-netcdf-libs=3D$(pkg-config --libs netcd= f) ${netcdff_libs}")" + FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}} -I${modules}" + LD=3D"$(tc-getLD)" + CPP=3D"$(tc-getCPP)" + ) + autotools-utils_src_configure +} + +src_compile() { + #autotools-utils_src_compile() expanded + _check_build_dir + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + emake -j1 || die 'emake failed' + sed -i -e's%\$(top_builddir)/src/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc + popd > /dev/null + + use doc && autotools-utils_src_compile doc +} + +src_test() { + use test && autotools-utils_src_test +} + +src_install() { + autotools-utils_src_install HAVE_LIBXC=3D1 +} diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch b/sci-= libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch new file mode 100644 index 0000000..3ddde70 --- /dev/null +++ b/sci-libs/bigdft/files/bigdft-1.6-tuto-bigdft.pc.patch @@ -0,0 +1,203 @@ +diff -Naur bigdft-1.6-tuto_orig/Makefile.am bigdft-1.6-tuto/Makefile.am +--- Makefile.am 2011-10-18 07:39:52.000000000 +0000 ++++ Makefile.am 2012-03-21 10:08:44.000000000 +0000 +@@ -4,7 +4,10 @@ +=20 + ACLOCAL_AMFLAGS =3D -I config/m4 +=20 +-DISTCLEANFILES =3D config.inc ++DISTCLEANFILES =3D config.inc bigdft.pc ++ ++pkgconfigdir =3D $(libdir)/pkgconfig ++pkgconfig_DATA =3D bigdft.pc +=20 + if BUILD_LIBABINIT + libABINIT_dir =3D libABINIT/src +diff -Naur bigdft-1.6-tuto_orig/Makefile.in bigdft-1.6-tuto/Makefile.in +--- Makefile.in 2012-03-21 10:03:28.000000000 +0000 ++++ Makefile.in 2012-03-21 10:20:48.000000000 +0000 +@@ -33,7 +33,7 @@ + POST_UNINSTALL =3D : + subdir =3D . + DIST_COMMON =3D README $(am__configure_deps) $(srcdir)/Makefile.am \ +- $(srcdir)/Makefile.in $(srcdir)/config.h.in \ ++ $(srcdir)/Makefile.in $(srcdir)/bigdft.pc.in $(srcdir)/config.h.in \ + $(top_srcdir)/config/Doxyfile.in $(top_srcdir)/configure \ + AUTHORS COPYING ChangeLog INSTALL NEWS config/depcomp \ + config/install-sh config/missing +@@ -48,7 +48,7 @@ + configure.lineno config.status.lineno + mkinstalldirs =3D $(install_sh) -d + CONFIG_HEADER =3D config.h +-CONFIG_CLEAN_FILES =3D config/Doxyfile ++CONFIG_CLEAN_FILES =3D bigdft.pc config/Doxyfile + CONFIG_CLEAN_VPATH_FILES =3D + SOURCES =3D + DIST_SOURCES =3D +@@ -59,6 +59,35 @@ + install-pdf-recursive install-ps-recursive install-recursive \ + installcheck-recursive installdirs-recursive pdf-recursive \ + ps-recursive uninstall-recursive ++am__vpath_adj_setup =3D srcdirstrip=3D`echo "$(srcdir)" | sed 's|.|.|g'= `; ++am__vpath_adj =3D case $$p in \ ++ $(srcdir)/*) f=3D`echo "$$p" | sed "s|^$$srcdirstrip/||"`;; \ ++ *) f=3D$$p;; \ ++ esac; ++am__strip_dir =3D f=3D`echo $$p | sed -e 's|^.*/||'`; ++am__install_max =3D 40 ++am__nobase_strip_setup =3D \ ++ srcdirstrip=3D`echo "$(srcdir)" | sed 's/[].[^$$\\*|]/\\\\&/g'` ++am__nobase_strip =3D \ ++ for p in $$list; do echo "$$p"; done | sed -e "s|$$srcdirstrip/||" ++am__nobase_list =3D $(am__nobase_strip_setup); \ ++ for p in $$list; do echo "$$p $$p"; done | \ ++ sed "s| $$srcdirstrip/| |;"' / .*\//!s/ .*/ ./; s,\( .*\)/[^/]*$$,\1,= ' | \ ++ $(AWK) 'BEGIN { files["."] =3D "" } { files[$$2] =3D files[$$2] " " $= $1; \ ++ if (++n[$$2] =3D=3D $(am__install_max)) \ ++ { print $$2, files[$$2]; n[$$2] =3D 0; files[$$2] =3D "" } } \ ++ END { for (dir in files) print dir, files[dir] }' ++am__base_list =3D \ ++ sed '$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;s/\n/ /g' | \ ++ sed '$$!N;$$!N;$$!N;$$!N;s/\n/ /g' ++am__uninstall_files_from_dir =3D { \ ++ test -z "$$files" \ ++ || { test ! -d "$$dir" && test ! -f "$$dir" && test ! -r "$$dir"; }= \ ++ || { echo " ( cd '$$dir' && rm -f" $$files ")"; \ ++ $(am__cd) "$$dir" && rm -f $$files; }; \ ++ } ++am__installdirs =3D "$(DESTDIR)$(pkgconfigdir)" ++DATA =3D $(pkgconfig_DATA) + RECURSIVE_CLEAN_TARGETS =3D mostlyclean-recursive clean-recursive \ + distclean-recursive maintainer-clean-recursive + AM_RECURSIVE_TARGETS =3D $(RECURSIVE_TARGETS:-recursive=3D) \ +@@ -232,7 +261,9 @@ + config/m4 +=20 + ACLOCAL_AMFLAGS =3D -I config/m4 +-DISTCLEANFILES =3D config.inc ++DISTCLEANFILES =3D config.inc bigdft.pc ++pkgconfigdir =3D $(libdir)/pkgconfig ++pkgconfig_DATA =3D bigdft.pc + @BUILD_LIBABINIT_FALSE@libABINIT_dir =3D=20 + @BUILD_LIBABINIT_TRUE@libABINIT_dir =3D libABINIT/src + @BUILD_LIBXC_FALSE@libXC_dir =3D=20 +@@ -307,8 +338,28 @@ +=20 + distclean-hdr: + -rm -f config.h stamp-h1 ++bigdft.pc: $(top_builddir)/config.status $(srcdir)/bigdft.pc.in ++ cd $(top_builddir) && $(SHELL) ./config.status $@ + config/Doxyfile: $(top_builddir)/config.status $(top_srcdir)/config/Dox= yfile.in + cd $(top_builddir) && $(SHELL) ./config.status $@ ++install-pkgconfigDATA: $(pkgconfig_DATA) ++ @$(NORMAL_INSTALL) ++ test -z "$(pkgconfigdir)" || $(MKDIR_P) "$(DESTDIR)$(pkgconfigdir)" ++ @list=3D'$(pkgconfig_DATA)'; test -n "$(pkgconfigdir)" || list=3D; \ ++ for p in $$list; do \ ++ if test -f "$$p"; then d=3D; else d=3D"$(srcdir)/"; fi; \ ++ echo "$$d$$p"; \ ++ done | $(am__base_list) | \ ++ while read files; do \ ++ echo " $(INSTALL_DATA) $$files '$(DESTDIR)$(pkgconfigdir)'"; \ ++ $(INSTALL_DATA) $$files "$(DESTDIR)$(pkgconfigdir)" || exit $$?; \ ++ done ++ ++uninstall-pkgconfigDATA: ++ @$(NORMAL_UNINSTALL) ++ @list=3D'$(pkgconfig_DATA)'; test -n "$(pkgconfigdir)" || list=3D; \ ++ files=3D`for p in $$list; do echo $$p; done | sed -e 's|^.*/||'`; \ ++ dir=3D'$(DESTDIR)$(pkgconfigdir)'; $(am__uninstall_files_from_dir) +=20 + # This directory's subdirectories are mostly independent; you can cd + # into them and run `make' without going through this Makefile. +@@ -622,9 +673,12 @@ + exit 1; } >&2 + check-am: all-am + check: check-recursive +-all-am: Makefile config.h ++all-am: Makefile $(DATA) config.h + installdirs: installdirs-recursive + installdirs-am: ++ for dir in "$(DESTDIR)$(pkgconfigdir)"; do \ ++ test -z "$$dir" || $(MKDIR_P) "$$dir"; \ ++ done + install: install-recursive + install-exec: install-exec-recursive + install-data: install-data-recursive +@@ -672,7 +726,7 @@ +=20 + info-am: +=20 +-install-data-am: ++install-data-am: install-pkgconfigDATA +=20 + install-dvi: install-dvi-recursive +=20 +@@ -718,7 +772,7 @@ +=20 + ps-am: +=20 +-uninstall-am: ++uninstall-am: uninstall-pkgconfigDATA +=20 + .MAKE: $(RECURSIVE_CLEAN_TARGETS) $(RECURSIVE_TARGETS) all \ + ctags-recursive install-am install-strip tags-recursive +@@ -733,10 +787,10 @@ + install-data-am install-dvi install-dvi-am install-exec \ + install-exec-am install-html install-html-am install-info \ + install-info-am install-man install-pdf install-pdf-am \ +- install-ps install-ps-am install-strip installcheck \ ++ install-pkgconfigDATA install-ps install-ps-am install-strip installch= eck \ + installcheck-am installdirs installdirs-am maintainer-clean \ + maintainer-clean-generic mostlyclean mostlyclean-generic pdf \ +- pdf-am ps ps-am tags tags-recursive uninstall uninstall-am ++ pdf-am ps ps-am tags tags-recursive uninstall uninstall-am uninstall-p= kgconfigDATA +=20 + configure +=20 +diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.i= n +--- bigdft.pc.in 1970-01-01 00:00:00.000000000 +0000 ++++ bigdft.pc.in 2012-02-01 09:43:59.000000000 +0000 +@@ -0,0 +1,11 @@ ++prefix=3D@prefix@ ++exec_prefix=3D@exec_prefix@ ++libdir=3D@libdir@ ++includedir=3D@includedir@ ++ ++Name: libbigdft ++Description: Library for DFT calculation over wavelets. ++Requires:=20 ++Version: @VERSION@ ++Libs: -L${libdir} -lbigdft -lpoissonsolver @LIBS@ @FCLIBS@ ++Cflags: -I${includedir} +diff -Naur bigdft-1.6-tuto_orig/configure bigdft-1.6-tuto/configure +--- configure 2012-03-21 10:03:26.000000000 +0000 ++++ configure 2012-03-21 11:04:52.000000000 +0000 +@@ -8512,7 +8512,7 @@ + docdir=3D"${docdir}" +=20 +=20 +-ac_config_files=3D"$ac_config_files Makefile libABINIT/src/Makefile con= fig/Doxyfile src/Makefile src/modules/Makefile src/modules/configure.inc = src/profiling/Makefile src/PSolver/Makefile src/convolutions/Makefile src= /CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/convolutions-= c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/Makefile u= tils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/src/Makefile= pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Makefile tes= ts/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefile tests/NE= B/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsCheb/Makefi= le tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefile tests/D= FT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETSF_IO/Makef= ile tests/tutorials/Makefile tests/xc/Makefile" ++ac_config_files=3D"$ac_config_files Makefile bigdft.pc libABINIT/src/Ma= kefile config/Doxyfile src/Makefile src/modules/Makefile src/modules/conf= igure.inc src/profiling/Makefile src/PSolver/Makefile src/convolutions/Ma= kefile src/CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/con= volutions-c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/= Makefile utils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/sr= c/Makefile pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Ma= kefile tests/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefil= e tests/NEB/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsC= heb/Makefile tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefi= le tests/DFT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETS= F_IO/Makefile tests/tutorials/Makefile tests/xc/Makefile" +=20 +=20 + # Call libXC ./configure script recursively. +@@ -9349,6 +9349,7 @@ + "config.h") CONFIG_HEADERS=3D"$CONFIG_HEADERS config.h" ;; + "depfiles") CONFIG_COMMANDS=3D"$CONFIG_COMMANDS depfiles" ;; + "Makefile") CONFIG_FILES=3D"$CONFIG_FILES Makefile" ;; ++ "bigdft.pc") CONFIG_FILES=3D"$CONFIG_FILES bigdft.pc" ;; + "libABINIT/src/Makefile") CONFIG_FILES=3D"$CONFIG_FILES libABINIT/s= rc/Makefile" ;; + "config/Doxyfile") CONFIG_FILES=3D"$CONFIG_FILES config/Doxyfile" ;= ; + "src/Makefile") CONFIG_FILES=3D"$CONFIG_FILES src/Makefile" ;; +diff -Naur bigdft-1.6-tuto_orig/configure.ac bigdft-1.6-tuto/configure.a= c +--- configure.ac 2012-03-21 10:03:02.000000000 +0000 ++++ configure.ac 2012-03-21 10:48:53.000000000 +0000 +@@ -715,6 +715,7 @@ + dnl Give the name of file.in to transform to file + AC_CONFIG_FILES([ + Makefile ++bigdft.pc + libABINIT/src/Makefile + config/Doxyfile + src/Makefile diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patc= h b/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch new file mode 100644 index 0000000..16aca5e --- /dev/null +++ b/sci-libs/bigdft/files/bigdft-1.6-tuto-libxc_dir_include.patch @@ -0,0 +1,50 @@ +--- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000 ++++ configure.ac 2011-11-23 14:09:19.000000000 +0000 +@@ -564,14 +564,17 @@ + dnl Test the libXC library + ac_internal_libxc=3D"yes" + AC_ARG_ENABLE(internal-libxc, AS_HELP_STRING([--disable-internal-libxc]= , [Do not build and link with internal libXC library (default =3D yes).])= , ac_internal_libxc=3D$enableval, ac_internal_libxc=3D"yes") +-AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the p= ath for an external libXC library, lib and module files (default =3D None= ).]), ++AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the p= ath for an external libXC library, lib files (default =3D None).]), + ac_libxc_dir=3D$withval, ac_libxc_dir=3D) ++AC_ARG_WITH(libxc-include, AS_HELP_STRING([--with-libxc-include], [Give= the path for an external libXC library module files (default =3D None).]= ), ++ ac_libxc_dir_include=3D$withval, ac_libxc_dir_include=3D) + ac_use_libxc=3D"no" + ac_build_libxc=3D$ac_internal_libxc + if test "$ac_internal_libxc" =3D "yes" ; then + ac_build_libxc=3D"yes" + ac_use_libxc=3D"yes" + ac_libxc_dir=3D"$top_builddir"/libxc-1.1.0/src ++ ac_libxc_dir_include=3D"$ac_libxc_dir"/include + AC_SUBST(LIBXC_DIR, "\$(top_builddir)"/libxc-1.1.0/src) + AC_SUBST(LIBXC_INCLUDE, "-I\$(top_builddir)"/libxc-1.1.0/src) + LDFLAGS=3D"$LDFLAGS -L\$(top_builddir)/libxc-1.1.0/src/.libs" +@@ -579,6 +582,9 @@ + else + if test -n "$ac_libxc_dir" ; then + LDFLAGS=3D"$LDFLAGS -L$ac_libxc_dir/lib" ++ if test x"$ac_libxc_dir_include" =3D x ; then ++ ac_libxc_dir_include=3D"$ac_libxc_dir"/include ++ fi + =20 + dnl Test the given implementation of libXC. + ac_libxc_libname=3D"xc" +@@ -587,13 +593,13 @@ + ac_libxc_libname=3D"dft_xc" + AC_CHECK_LIB($ac_libxc_libname, xc_f90_lda_vxc, withlibxc=3Dyes, = withlibxc=3Dno) + fi +- AC_CHECK_FILE($ac_libxc_dir/include/libxc_funcs_m.$capitalize_modul= e_ext, funcs=3D"yes", funcs=3D"no") +- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_lib_m.$capitalize_module= _ext, lib=3D"yes", lib=3D"no") +- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_types_m.$capitalize_modu= le_ext, types=3D"yes", types=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/libxc_funcs_m.$capitalize_modul= e_ext, funcs=3D"yes", funcs=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_lib_m.$capitalize_module= _ext, lib=3D"yes", lib=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_types_m.$capitalize_modu= le_ext, types=3D"yes", types=3D"no") + if test "$withlibxc" =3D "yes" -a "$funcs" =3D "yes" -a "$lib" =3D = "yes" -a "$types" =3D "yes"; then + ac_use_libxc=3D"yes" +- AC_SUBST(LIBXC_DIR, $ac_libxc_dir/include) +- AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir/include) ++ AC_SUBST(LIBXC_DIR, $ac_libxc_dir_include) ++ AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir_include) + LIBXC_LIBS=3D"-l"$ac_libxc_libname + fi + else diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch b/sc= i-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch new file mode 100644 index 0000000..3ddde70 --- /dev/null +++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-bigdft.pc.patch @@ -0,0 +1,203 @@ +diff -Naur bigdft-1.6-tuto_orig/Makefile.am bigdft-1.6-tuto/Makefile.am +--- Makefile.am 2011-10-18 07:39:52.000000000 +0000 ++++ Makefile.am 2012-03-21 10:08:44.000000000 +0000 +@@ -4,7 +4,10 @@ +=20 + ACLOCAL_AMFLAGS =3D -I config/m4 +=20 +-DISTCLEANFILES =3D config.inc ++DISTCLEANFILES =3D config.inc bigdft.pc ++ ++pkgconfigdir =3D $(libdir)/pkgconfig ++pkgconfig_DATA =3D bigdft.pc +=20 + if BUILD_LIBABINIT + libABINIT_dir =3D libABINIT/src +diff -Naur bigdft-1.6-tuto_orig/Makefile.in bigdft-1.6-tuto/Makefile.in +--- Makefile.in 2012-03-21 10:03:28.000000000 +0000 ++++ Makefile.in 2012-03-21 10:20:48.000000000 +0000 +@@ -33,7 +33,7 @@ + POST_UNINSTALL =3D : + subdir =3D . + DIST_COMMON =3D README $(am__configure_deps) $(srcdir)/Makefile.am \ +- $(srcdir)/Makefile.in $(srcdir)/config.h.in \ ++ $(srcdir)/Makefile.in $(srcdir)/bigdft.pc.in $(srcdir)/config.h.in \ + $(top_srcdir)/config/Doxyfile.in $(top_srcdir)/configure \ + AUTHORS COPYING ChangeLog INSTALL NEWS config/depcomp \ + config/install-sh config/missing +@@ -48,7 +48,7 @@ + configure.lineno config.status.lineno + mkinstalldirs =3D $(install_sh) -d + CONFIG_HEADER =3D config.h +-CONFIG_CLEAN_FILES =3D config/Doxyfile ++CONFIG_CLEAN_FILES =3D bigdft.pc config/Doxyfile + CONFIG_CLEAN_VPATH_FILES =3D + SOURCES =3D + DIST_SOURCES =3D +@@ -59,6 +59,35 @@ + install-pdf-recursive install-ps-recursive install-recursive \ + installcheck-recursive installdirs-recursive pdf-recursive \ + ps-recursive uninstall-recursive ++am__vpath_adj_setup =3D srcdirstrip=3D`echo "$(srcdir)" | sed 's|.|.|g'= `; ++am__vpath_adj =3D case $$p in \ ++ $(srcdir)/*) f=3D`echo "$$p" | sed "s|^$$srcdirstrip/||"`;; \ ++ *) f=3D$$p;; \ ++ esac; ++am__strip_dir =3D f=3D`echo $$p | sed -e 's|^.*/||'`; ++am__install_max =3D 40 ++am__nobase_strip_setup =3D \ ++ srcdirstrip=3D`echo "$(srcdir)" | sed 's/[].[^$$\\*|]/\\\\&/g'` ++am__nobase_strip =3D \ ++ for p in $$list; do echo "$$p"; done | sed -e "s|$$srcdirstrip/||" ++am__nobase_list =3D $(am__nobase_strip_setup); \ ++ for p in $$list; do echo "$$p $$p"; done | \ ++ sed "s| $$srcdirstrip/| |;"' / .*\//!s/ .*/ ./; s,\( .*\)/[^/]*$$,\1,= ' | \ ++ $(AWK) 'BEGIN { files["."] =3D "" } { files[$$2] =3D files[$$2] " " $= $1; \ ++ if (++n[$$2] =3D=3D $(am__install_max)) \ ++ { print $$2, files[$$2]; n[$$2] =3D 0; files[$$2] =3D "" } } \ ++ END { for (dir in files) print dir, files[dir] }' ++am__base_list =3D \ ++ sed '$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;$$!N;s/\n/ /g' | \ ++ sed '$$!N;$$!N;$$!N;$$!N;s/\n/ /g' ++am__uninstall_files_from_dir =3D { \ ++ test -z "$$files" \ ++ || { test ! -d "$$dir" && test ! -f "$$dir" && test ! -r "$$dir"; }= \ ++ || { echo " ( cd '$$dir' && rm -f" $$files ")"; \ ++ $(am__cd) "$$dir" && rm -f $$files; }; \ ++ } ++am__installdirs =3D "$(DESTDIR)$(pkgconfigdir)" ++DATA =3D $(pkgconfig_DATA) + RECURSIVE_CLEAN_TARGETS =3D mostlyclean-recursive clean-recursive \ + distclean-recursive maintainer-clean-recursive + AM_RECURSIVE_TARGETS =3D $(RECURSIVE_TARGETS:-recursive=3D) \ +@@ -232,7 +261,9 @@ + config/m4 +=20 + ACLOCAL_AMFLAGS =3D -I config/m4 +-DISTCLEANFILES =3D config.inc ++DISTCLEANFILES =3D config.inc bigdft.pc ++pkgconfigdir =3D $(libdir)/pkgconfig ++pkgconfig_DATA =3D bigdft.pc + @BUILD_LIBABINIT_FALSE@libABINIT_dir =3D=20 + @BUILD_LIBABINIT_TRUE@libABINIT_dir =3D libABINIT/src + @BUILD_LIBXC_FALSE@libXC_dir =3D=20 +@@ -307,8 +338,28 @@ +=20 + distclean-hdr: + -rm -f config.h stamp-h1 ++bigdft.pc: $(top_builddir)/config.status $(srcdir)/bigdft.pc.in ++ cd $(top_builddir) && $(SHELL) ./config.status $@ + config/Doxyfile: $(top_builddir)/config.status $(top_srcdir)/config/Dox= yfile.in + cd $(top_builddir) && $(SHELL) ./config.status $@ ++install-pkgconfigDATA: $(pkgconfig_DATA) ++ @$(NORMAL_INSTALL) ++ test -z "$(pkgconfigdir)" || $(MKDIR_P) "$(DESTDIR)$(pkgconfigdir)" ++ @list=3D'$(pkgconfig_DATA)'; test -n "$(pkgconfigdir)" || list=3D; \ ++ for p in $$list; do \ ++ if test -f "$$p"; then d=3D; else d=3D"$(srcdir)/"; fi; \ ++ echo "$$d$$p"; \ ++ done | $(am__base_list) | \ ++ while read files; do \ ++ echo " $(INSTALL_DATA) $$files '$(DESTDIR)$(pkgconfigdir)'"; \ ++ $(INSTALL_DATA) $$files "$(DESTDIR)$(pkgconfigdir)" || exit $$?; \ ++ done ++ ++uninstall-pkgconfigDATA: ++ @$(NORMAL_UNINSTALL) ++ @list=3D'$(pkgconfig_DATA)'; test -n "$(pkgconfigdir)" || list=3D; \ ++ files=3D`for p in $$list; do echo $$p; done | sed -e 's|^.*/||'`; \ ++ dir=3D'$(DESTDIR)$(pkgconfigdir)'; $(am__uninstall_files_from_dir) +=20 + # This directory's subdirectories are mostly independent; you can cd + # into them and run `make' without going through this Makefile. +@@ -622,9 +673,12 @@ + exit 1; } >&2 + check-am: all-am + check: check-recursive +-all-am: Makefile config.h ++all-am: Makefile $(DATA) config.h + installdirs: installdirs-recursive + installdirs-am: ++ for dir in "$(DESTDIR)$(pkgconfigdir)"; do \ ++ test -z "$$dir" || $(MKDIR_P) "$$dir"; \ ++ done + install: install-recursive + install-exec: install-exec-recursive + install-data: install-data-recursive +@@ -672,7 +726,7 @@ +=20 + info-am: +=20 +-install-data-am: ++install-data-am: install-pkgconfigDATA +=20 + install-dvi: install-dvi-recursive +=20 +@@ -718,7 +772,7 @@ +=20 + ps-am: +=20 +-uninstall-am: ++uninstall-am: uninstall-pkgconfigDATA +=20 + .MAKE: $(RECURSIVE_CLEAN_TARGETS) $(RECURSIVE_TARGETS) all \ + ctags-recursive install-am install-strip tags-recursive +@@ -733,10 +787,10 @@ + install-data-am install-dvi install-dvi-am install-exec \ + install-exec-am install-html install-html-am install-info \ + install-info-am install-man install-pdf install-pdf-am \ +- install-ps install-ps-am install-strip installcheck \ ++ install-pkgconfigDATA install-ps install-ps-am install-strip installch= eck \ + installcheck-am installdirs installdirs-am maintainer-clean \ + maintainer-clean-generic mostlyclean mostlyclean-generic pdf \ +- pdf-am ps ps-am tags tags-recursive uninstall uninstall-am ++ pdf-am ps ps-am tags tags-recursive uninstall uninstall-am uninstall-p= kgconfigDATA +=20 + configure +=20 +diff -Naur bigdft-1.6-tuto_orig/bigdft.pc.in bigdft-1.6-tuto/bigdft.pc.i= n +--- bigdft.pc.in 1970-01-01 00:00:00.000000000 +0000 ++++ bigdft.pc.in 2012-02-01 09:43:59.000000000 +0000 +@@ -0,0 +1,11 @@ ++prefix=3D@prefix@ ++exec_prefix=3D@exec_prefix@ ++libdir=3D@libdir@ ++includedir=3D@includedir@ ++ ++Name: libbigdft ++Description: Library for DFT calculation over wavelets. ++Requires:=20 ++Version: @VERSION@ ++Libs: -L${libdir} -lbigdft -lpoissonsolver @LIBS@ @FCLIBS@ ++Cflags: -I${includedir} +diff -Naur bigdft-1.6-tuto_orig/configure bigdft-1.6-tuto/configure +--- configure 2012-03-21 10:03:26.000000000 +0000 ++++ configure 2012-03-21 11:04:52.000000000 +0000 +@@ -8512,7 +8512,7 @@ + docdir=3D"${docdir}" +=20 +=20 +-ac_config_files=3D"$ac_config_files Makefile libABINIT/src/Makefile con= fig/Doxyfile src/Makefile src/modules/Makefile src/modules/configure.inc = src/profiling/Makefile src/PSolver/Makefile src/convolutions/Makefile src= /CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/convolutions-= c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/Makefile u= tils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/src/Makefile= pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Makefile tes= ts/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefile tests/NE= B/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsCheb/Makefi= le tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefile tests/D= FT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETSF_IO/Makef= ile tests/tutorials/Makefile tests/xc/Makefile" ++ac_config_files=3D"$ac_config_files Makefile bigdft.pc libABINIT/src/Ma= kefile config/Doxyfile src/Makefile src/modules/Makefile src/modules/conf= igure.inc src/profiling/Makefile src/PSolver/Makefile src/convolutions/Ma= kefile src/CUDA/Makefile src/OpenCL/Makefile src/dgemmsy/Makefile src/con= volutions-c/Makefile src/art/Makefile src/tools/Makefile src/tools/bader/= Makefile utils/Makefile utils/PSPfiles/Makefile pseudo/Makefile pseudo/sr= c/Makefile pseudo/tests/Makefile doc/Makefile tests/Makefile tests/fft/Ma= kefile tests/PSolver/Makefile tests/H2-freq/Makefile tests/MINHOP/Makefil= e tests/NEB/Makefile tests/NEB/input tests/NEB/NEB_include.sh tests/XabsC= heb/Makefile tests/SPLSAD/Makefile tests/TDDFT/Makefile tests/OP2P/Makefi= le tests/DFT/Makefile tests/OpenCL/Makefile tests/CUDA/Makefile tests/ETS= F_IO/Makefile tests/tutorials/Makefile tests/xc/Makefile" +=20 +=20 + # Call libXC ./configure script recursively. +@@ -9349,6 +9349,7 @@ + "config.h") CONFIG_HEADERS=3D"$CONFIG_HEADERS config.h" ;; + "depfiles") CONFIG_COMMANDS=3D"$CONFIG_COMMANDS depfiles" ;; + "Makefile") CONFIG_FILES=3D"$CONFIG_FILES Makefile" ;; ++ "bigdft.pc") CONFIG_FILES=3D"$CONFIG_FILES bigdft.pc" ;; + "libABINIT/src/Makefile") CONFIG_FILES=3D"$CONFIG_FILES libABINIT/s= rc/Makefile" ;; + "config/Doxyfile") CONFIG_FILES=3D"$CONFIG_FILES config/Doxyfile" ;= ; + "src/Makefile") CONFIG_FILES=3D"$CONFIG_FILES src/Makefile" ;; +diff -Naur bigdft-1.6-tuto_orig/configure.ac bigdft-1.6-tuto/configure.a= c +--- configure.ac 2012-03-21 10:03:02.000000000 +0000 ++++ configure.ac 2012-03-21 10:48:53.000000000 +0000 +@@ -715,6 +715,7 @@ + dnl Give the name of file.in to transform to file + AC_CONFIG_FILES([ + Makefile ++bigdft.pc + libABINIT/src/Makefile + config/Doxyfile + src/Makefile diff --git a/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.pa= tch b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch new file mode 100644 index 0000000..6d0f604 --- /dev/null +++ b/sci-libs/bigdft/files/bigdft-1.6-tuto.1-libxc_dir_include.patch @@ -0,0 +1,50 @@ +--- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000 ++++ configure.ac 2011-11-23 14:09:19.000000000 +0000 +@@ -551,14 +551,17 @@ + ac_build_libxc=3D"no" + AC_ARG_ENABLE(libxc, AS_HELP_STRING([--disable-libxc], [Do not link wit= h libXC library (default =3D yes).]), ac_use_libxc=3D$enableval, ac_use_l= ibxc=3D"yes") + AC_ARG_ENABLE(internal-libxc, AS_HELP_STRING([--disable-internal-libxc]= , [Do not build and link with internal libXC library (default =3D yes).])= , ac_internal_libxc=3D$enableval, ac_internal_libxc=3D"yes") +-AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the p= ath for an external libXC library, lib and module files (default =3D None= ).]), ++AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the p= ath for an external libXC library, lib files (default =3D None).]), + ac_libxc_dir=3D$withval, ac_libxc_dir=3D) ++AC_ARG_WITH(libxc-include, AS_HELP_STRING([--with-libxc-include], [Give= the path for an external libXC library module files (default =3D None).]= ), ++ ac_libxc_dir_include=3D$withval, ac_libxc_dir_include=3D) + if test x"$ac_use_libxc" =3D x"yes" ; then + ac_build_libxc=3D$ac_internal_libxc + if test "$ac_internal_libxc" =3D "yes" ; then + ac_build_libxc=3D"yes" + ac_use_libxc=3D"yes" + ac_libxc_dir=3D"$top_builddir"/libxc-1.1.0/src ++ ac_libxc_dir_include=3D"$ac_libxc_dir"/include + AC_SUBST(LIBXC_DIR, "\$(top_builddir)"/libxc-1.1.0/src) + AC_SUBST(LIBXC_INCLUDE, "-I\$(top_builddir)"/libxc-1.1.0/src) + LDFLAGS=3D"$LDFLAGS -L\$(top_builddir)/libxc-1.1.0/src/.libs" +@@ -566,6 +569,9 @@ + else + if test -n "$ac_libxc_dir" ; then + LDFLAGS=3D"$LDFLAGS -L$ac_libxc_dir/lib" ++ if test x"$ac_libxc_dir_include" =3D x ; then ++ ac_libxc_dir_include=3D"$ac_libxc_dir"/include ++ fi + =20 + dnl Test the given implementation of libXC. + ac_libxc_libname=3D"xc" +@@ -574,13 +580,13 @@ + ac_libxc_libname=3D"dft_xc" + AC_CHECK_LIB($ac_libxc_libname, xc_f90_lda_vxc, withlibxc=3Dyes= , withlibxc=3Dno) + fi +- AC_CHECK_FILE($ac_libxc_dir/include/libxc_funcs_m.$capitalize_mod= ule_ext, funcs=3D"yes", funcs=3D"no") +- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_lib_m.$capitalize_modu= le_ext, lib=3D"yes", lib=3D"no") +- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_types_m.$capitalize_mo= dule_ext, types=3D"yes", types=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/libxc_funcs_m.$capitalize_mod= ule_ext, funcs=3D"yes", funcs=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_lib_m.$capitalize_modu= le_ext, lib=3D"yes", lib=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_types_m.$capitalize_mo= dule_ext, types=3D"yes", types=3D"no") + if test "$withlibxc" =3D "yes" -a "$funcs" =3D "yes" -a "$lib" =3D= "yes" -a "$types" =3D "yes"; then + ac_use_libxc=3D"yes" +- AC_SUBST(LIBXC_DIR, $ac_libxc_dir/include) +- AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir/include) ++ AC_SUBST(LIBXC_DIR, $ac_libxc_dir_include) ++ AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir_include) + LIBXC_LIBS=3D"-l"$ac_libxc_libname + fi + else diff --git a/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch b= /sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch new file mode 100644 index 0000000..7179fcb --- /dev/null +++ b/sci-libs/bigdft/files/bigdft-1.6.0-libxc_dir_include.patch @@ -0,0 +1,50 @@ +--- configure.ac.orig 2011-11-23 14:02:15.000000000 +0000 ++++ configure.ac 2011-11-23 14:09:19.000000000 +0000 +@@ -604,14 +604,17 @@ + ac_build_libxc=3D"no" + AC_ARG_WITH(libxc, AS_HELP_STRING([--without-libxc], [Do not link with = libXC library (default =3D yes).]), ac_use_libxc=3D$enableval, ac_use_lib= xc=3D"yes") + AC_ARG_ENABLE(internal-libxc, AS_HELP_STRING([--disable-internal-libxc]= , [Do not build and link with internal libXC library (default =3D yes).])= , ac_internal_libxc=3D$enableval, ac_internal_libxc=3D"yes") +-AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the p= ath for an external libXC library, lib and module files (default =3D None= ).]), ++AC_ARG_WITH(libxc-path, AS_HELP_STRING([--with-libxc-path], [Give the p= ath for an external libXC library, lib files (default =3D None).]), + ac_libxc_dir=3D$withval, ac_libxc_dir=3D) ++AC_ARG_WITH(libxc-include, AS_HELP_STRING([--with-libxc-include], [Give= the path for an external libXC library module files (default =3D None).]= ), ++ ac_libxc_dir_include=3D$withval, ac_libxc_dir_include=3D) + if test x"$ac_use_libxc" =3D x"yes" ; then + ac_build_libxc=3D$ac_internal_libxc + if test "$ac_internal_libxc" =3D "yes" ; then + ac_build_libxc=3D"yes" + ac_use_libxc=3D"yes" + ac_libxc_dir=3D"$top_builddir"/libxc-1.1.0/src ++ ac_libxc_dir_include=3D"$ac_libxc_dir"/include + AC_SUBST(LIBXC_DIR, "\$(top_builddir)"/libxc-1.1.0/src) + AC_SUBST(LIBXC_INCLUDE, "-I\$(top_builddir)"/libxc-1.1.0/src) + LDFLAGS=3D"$LDFLAGS -L\$(top_builddir)/libxc-1.1.0/src/.libs" +@@ -619,6 +622,9 @@ + else + if test -n "$ac_libxc_dir" ; then + LDFLAGS=3D"$LDFLAGS -L$ac_libxc_dir/lib" ++ if test x"$ac_libxc_dir_include" =3D x ; then ++ ac_libxc_dir_include=3D"$ac_libxc_dir"/include ++ fi + =20 + dnl Test the given implementation of libXC. + ac_libxc_libname=3D"xc" +@@ -587,13 +593,13 @@ + ac_libxc_libname=3D"dft_xc" + AC_CHECK_LIB($ac_libxc_libname, xc_f90_lda_vxc, withlibxc=3Dyes= , withlibxc=3Dno) + fi +- AC_CHECK_FILE($ac_libxc_dir/include/libxc_funcs_m.$ax_fc_mod_ext,= funcs=3D"yes", funcs=3D"no") +- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_lib_m.$ax_fc_mod_ext, = lib=3D"yes", lib=3D"no") +- AC_CHECK_FILE($ac_libxc_dir/include/xc_f90_types_m.$ax_fc_mod_ext= , types=3D"yes", types=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/libxc_funcs_m.$ax_fc_mod_ext,= funcs=3D"yes", funcs=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_lib_m.$ax_fc_mod_ext, = lib=3D"yes", lib=3D"no") ++ AC_CHECK_FILE($ac_libxc_dir_include/xc_f90_types_m.$ax_fc_mod_ext= , types=3D"yes", types=3D"no") + if test "$withlibxc" =3D "yes" -a "$funcs" =3D "yes" -a "$lib" =3D= "yes" -a "$types" =3D "yes"; then + ac_use_libxc=3D"yes" +- AC_SUBST(LIBXC_DIR, $ac_libxc_dir/include) +- AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir/include) ++ AC_SUBST(LIBXC_DIR, $ac_libxc_dir_include) ++ AC_SUBST(LIBXC_INCLUDE, "-I"$ac_libxc_dir_include) + LIBXC_LIBS=3D"-l"$ac_libxc_libname + fi + else diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog index b6b8822..2a5c1ee 100644 --- a/sci-physics/abinit/ChangeLog +++ b/sci-physics/abinit/ChangeLog @@ -1,7 +1,20 @@ # ChangeLog for sci-physics/abinit -# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2 +# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ =20 +*abinit-6.12.1 (22 Mar 2012) + + 22 Mar 2012; Honza Mach=C3=A1=C4=8Dek + +files/6.12.1-autoconf.patch, -abinit-6.10.1.ebuild, + +files/6.12.1-gui-conf.patch, +abinit-6.12.1.ebuild, + +files/6.12.1-libabinit_options.patch, +files/6.12.1-xmalloc.patch, + +files/6.12.1-bigDFT-1.6.0.patch, metadata.xml: + 6.12.1 added, moved towards autotools-utils. Uses sci-libs/bigdft-1.6_= pre1, + patching to use the latest 1.6.0 still not done. Libraries installed, + pkg-config file corrected; libabinit made an option, but for now would + conflict with sci-libs/bigdft. TO DO: Make sci-libs/bigdft compile aga= inst + libabinit of sci-physics/abinit, solve the resulting circular dependen= cy. + *abinit-6.10.3 (14 Dec 2011) =20 14 Dec 2011; Honza Mach=C3=A1=C4=8Dek -abini= t-6.8.1.ebuild, diff --git a/sci-physics/abinit/abinit-6.10.1.ebuild b/sci-physics/abinit= /abinit-6.10.1.ebuild deleted file mode 100644 index cdd495f..0000000 --- a/sci-physics/abinit/abinit-6.10.1.ebuild +++ /dev/null @@ -1,211 +0,0 @@ -# Copyright 1999-2011 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: $ - -EAPI=3D"3" - -inherit autotools eutils fortran-2 multilib toolchain-funcs - -DESCRIPTION=3D"Find total energy, charge density and electronic structur= e using density functional theory" -HOMEPAGE=3D"http://www.abinit.org/" -SRC_URI=3D"http://ftp.abinit.org/${P}.tar.gz" - -LICENSE=3D"GPL-2" -SLOT=3D"0" -KEYWORDS=3D"~amd64 ~x86" -IUSE=3D"cuda -debug +fftw +fftw-threads +fox gsl +hdf5 mpi +netcdf pytho= n -test +threads -vdwxc" - -RDEPEND=3D">=3Dsci-libs/bigdft-1.2.0.2 - sci-libs/etsf_io - =3Dsci-libs/libxc-1.0[fortran] - sci-physics/atompaw[libxc] - fox? ( sci-libs/fox[dom,sax,wcml,wxml] ) - netcdf? ( - sci-libs/netcdf[fortran] - hdf5? ( - sci-libs/netcdf[fortran,hdf5] - ) - ) - hdf5? ( sci-libs/hdf5[fortran] ) - sci-libs/wannier90 - virtual/blas - virtual/lapack - gsl? ( sci-libs/gsl ) - fftw? ( - sci-libs/fftw:3.0 - fftw-threads? ( sci-libs/fftw:3.0[threads] ) - ) - mpi? ( virtual/mpi ) - python? ( dev-python/numpy ) - cuda? ( dev-util/nvidia-cuda-sdk )" -DEPEND=3D"${RDEPEND} - dev-util/pkgconfig - dev-perl/Text-Markdown" - -S=3D${WORKDIR}/${P%[a-z]} - -pkg_setup() { - fortran-2_pkg_setup - # Doesn't compile with gcc-4.0, only >=3D4.1 - if [[ $(tc-getFC) =3D=3D *gfortran ]]; then - if [[ $(gcc-major-version) -eq 4 ]] \ - && [[ $(gcc-minor-version) -lt 1 ]]; then - die "Requires gcc-4.1 or newer" - fi - fi - if use fftw-threads && ! use fftw; then - ewarn "fftw-threads set but fftw not used, ignored" - fi -} - -src_prepare() { - epatch "${FILESDIR}"/6.2.2-change-default-directories.patch - epatch "${FILESDIR}"/6.0.3-fftw.patch - eautoreconf -} - -src_configure() { - local libs=3D"-L/usr/$(get_libdir)" - local modules=3D"-I/usr/$(get_libdir)/finclude" - local FoX_libs=3D"${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lF= oX_common -lFoX_utils -lFoX_fsys" - local trio_flavor=3D"etsf_io" - use fox && trio_flavor=3D"${trio_flavor}+fox" - use netcdf && trio_flavor=3D"${trio_flavor}+netcdf" - local netcdff_libs=3D"-lnetcdff" - use hdf5 && netcdff_libs=3D"${netcdff_libs} -lhdf5_fortran" - local fft_flavor=3D"fftw3" - local fft_libs=3D"-L/usr/lib" - # The fftw threads support is protected by black magick. - # Anybody removes it, dies. - # New USE flag "fftw-threads" was added to control usage - # of the threaded fftw variant. Since fftw-3.3 has expanded - # the paralel options by MPI and OpenMP support, analogical - # USE flags should be added to select them in future; - # unusable with previous FFTW versions, they are postponed - # for now. - if use fftw-threads; then - fft_flavor=3D"fftw3-threads" - if has_version '>=3Dsci-libs/fftw-3.3'; then - # pkg-config files for fftw-3.3 are broken - # All the parallel stuff is separated - # from the main body of common routines, - # and -lfftw3 must be always included alongside. - # Until version 3.3 this used to be masked by - # .la files. - # Bug 384645 - fft_libs=3D"${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-conf= ig --libs fftw3)" - else - fft_libs=3D"${fft_libs} $(pkg-config --libs fftw3_threads)" - fi - else - fft_libs=3D"${fft_libs} $(pkg-config --libs fftw3)" - fi - if use mpi; then - MY_FC=3D"mpif90" - MY_CC=3D"mpicc" - MY_CXX=3D"mpic++" - else - MY_FC=3D"$(tc-getFC)" - MY_CC=3D"$(tc-getCC)" - MY_CXX=3D"$(tc-getCXX)" - fi - MARKDOWN=3DMarkdown.pl econf \ - $(use_enable debug debug enhanced) \ - $(use_enable mpi) \ - $(use_enable mpi mpi-io) \ - --disable-smp \ - $(use_enable vdwxc) \ - $(use_enable cuda gpu) \ - "$(use cuda && echo "--with-gpu-flavor=3Dcuda-single")" \ - "$(use cuda && echo "--with-gpu-prefix=3D/opt/cuda/")" \ - "$(use gsl && echo "--with-math-flavor=3Dgsl")" \ - "$(use gsl && echo "--with-math-incs=3D$(pkg-config --cflags gsl)")" \ - "$(use gsl && echo "--with-math-libs=3D$(pkg-config --libs gsl)")" \ - --with-linalg-flavor=3D"atlas" \ - --with-linalg-libs=3D"$(pkg-config --libs lapack)" \ - --with-trio-flavor=3D"${trio_flavor}" \ - "$(use netcdf && echo "--with-netcdf-incs=3D-I/usr/include")" \ - "$(use netcdf && echo "--with-netcdf-libs=3D$(pkg-config --libs netcdf= ) ${netcdff_libs}")" \ - "$(use fox && echo "--with-fox-incs=3D${modules}")" \ - "$(use fox && echo "--with-fox-libs=3D${FoX_libs}")" \ - --with-etsf-io-incs=3D"${modules}" \ - --with-etsf-io-libs=3D"${libs} -letsf_io -letsf_io_utils -letsf_io_low= _level" \ - --with-dft-flavor=3D"libxc+bigdft+atompaw+wannier90" \ - --with-libxc-incs=3D"${modules}" \ - --with-libxc-libs=3D"${libs} -lxc" \ - --with-bigdft-incs=3D"${modules}" \ - --with-bigdft-libs=3D"${libs} -lpoissonsolver -lbigdft" \ - --with-atompaw-incs=3D"${modules}" \ - --with-atompaw-libs=3D"${libs} -latompaw" \ - --with-wannier90-bins=3D"/usr/bin" \ - --with-wannier90-incs=3D"${modules}" \ - --with-wannier90-libs=3D"${libs} -lwannier $(pkg-config --libs lapack)= " \ - "$(use fftw && echo "--with-fft-flavor=3D${fft_flavor}")" \ - "$(use fftw && echo "--with-fft-incs=3D-I/usr/include")" \ - "$(use fftw && echo "--with-fft-libs=3D${fft_libs}")" \ - --with-timer-flavor=3D"abinit" \ - FC=3D"${MY_FC}" \ - CC=3D"${MY_CC}" \ - CXX=3D"${MY_CXX}" \ - LD=3D"$(tc-getLD)" \ - FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include" -} - -src_compile() { - emake || die -} - -src_test() { - einfo "The tests take quite a while, on the order of 1-2 hours" - einfo "on an Intel Penryn (2.5 GHz)." - cd "${S}"/tests - emake tests_min || ewarn "Minimal tests failed" - emake tests_paw || ewarn "PAW tests failed" - emake tests_gw || ewarn "GW tests failed" - emake tests_gw_paw || ewarn "GW-PAW tests failed" - emake tests tdft || ewarn "TDFT tests failed" - emake tests_bench || ewarn "Benchmarks failed" - - local REPORT - for REPORT in $(find . -name report); do - REPORT=3D${REPORT#*/} - elog "Parameters and unusual results for ${REPORT%%/*} tests" - echo "Parameters and unusual results for ${REPORT%%/*} tests" >>tests_= summary.txt - while read line; do - elog "${line}" - echo "${line}" >>tests_summary.txt - done \ - < <(grep -v -e succeeded -e passed ${REPORT}) - done - - local testdir - find . -name "tmp-test*" -print | \ - while read testdir; do - if [ -e summary_of_tests.tar ]; then - tar rvf summary_of_tests.tar ${testdir} - else tar cvf summary_of_tests.tar ${testdir} - fi - done - - elog "The full test results will be installed as summary_of_tests.tar.b= z2." - elog "Also a concise report tests_summary.txt is installed." -} - -src_install() { - emake DESTDIR=3D"${D}" install || die "make install failed" - - if use test; then - dodoc tests/tests_summary.txt || ewarn "Copying tests summary failed" - dodoc tests/summary_tests.tar || ewarn "Copying tests results failed" - dodoc tests/summary_of_tests.tar || ewarn "Copying tests results faile= d" - fi - - dodoc KNOWN_PROBLEMS README || die "Copying doc files failed" -} - -pkg_postinst() { - if use test; then - elog "The full test results will be installed as summary_tests.tar.bz2= ." - elog "Also a concise report tests_summary.txt is installed." - fi -} diff --git a/sci-physics/abinit/abinit-6.12.1.ebuild b/sci-physics/abinit= /abinit-6.12.1.ebuild new file mode 100644 index 0000000..00e1fa2 --- /dev/null +++ b/sci-physics/abinit/abinit-6.12.1.ebuild @@ -0,0 +1,334 @@ +# Copyright 1999-2012 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=3D"4" + +inherit autotools-utils fortran-2 multilib toolchain-funcs + +DESCRIPTION=3D"Find total energy, charge density and electronic structur= e using density functional theory" +HOMEPAGE=3D"http://www.abinit.org/" +SRC_URI=3D"http://ftp.abinit.org/${P}.tar.gz" + +LICENSE=3D"GPL-2" +SLOT=3D"0" +KEYWORDS=3D"~amd64 ~x86" +IUSE=3D"cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl gu= i +hdf5 libabinit mpi +netcdf python -test +threads -vdwxc" + +RDEPEND=3D"=3Dsci-libs/bigdft-1.6_pre1 + sci-libs/etsf_io + =3Dsci-libs/libxc-1*[fortran] + sci-physics/atompaw[libxc] + etsf_io? ( sci-libs/etsf_io ) + fox? ( sci-libs/fox[dom,sax,wcml,wxml] ) + netcdf? ( + sci-libs/netcdf[fortran] + hdf5? ( + sci-libs/netcdf[fortran,hdf5] + ) + ) + hdf5? ( sci-libs/hdf5[fortran] ) + sci-libs/wannier90 + virtual/blas + virtual/lapack + gsl? ( sci-libs/gsl ) + fftw? ( + sci-libs/fftw:3.0 + fftw-threads? ( sci-libs/fftw:3.0[threads] ) + ) + mpi? ( virtual/mpi ) + python? ( dev-python/numpy ) + cuda? ( dev-util/nvidia-cuda-sdk )" +DEPEND=3D"${RDEPEND} + dev-util/pkgconfig + gui? ( >=3Dvirtual/jdk-1.6.0 + app-arch/sharutils + sys-apps/gawk ) + dev-perl/Text-Markdown" + +S=3D${WORKDIR}/${P%[a-z]} + +lat1loc=3D"" + +DOCS=3D( AUTHORS ChangeLog COPYING INSTALL KNOWN_PROBLEMS NEWS PACKAGING + README README.ChangeLog README.GPU README.xlf RELNOTES THANKS ) + +FORTRAN_STANDARD=3D90 + +pkg_setup() { + # fortran-2.eclass does not handle mpi wrappers + if use mpi; then + export FC=3D"mpif90" + export F77=3D"mpif77" + export CC=3D"mpicc" + export CXX=3D"mpic++" + else + tc-export FC F77 CC CXX + fi + fortran-2_pkg_setup + + # Doesn't compile with gcc-4.0, only >=3D4.1 + if [[ $(tc-getFC) =3D=3D *gfortran ]]; then + if [[ $(gcc-major-version) -eq 4 ]] \ + && [[ $(gcc-minor-version) -lt 1 ]]; then + die "Requires gcc-4.1 or newer" + fi + fi + + # Sort out some USE options + if use fftw-threads && ! use fftw; then + ewarn "fftw-threads set but fftw not used, ignored" + fi + if use cuda-double && ! use cuda; then + ewarn "cuda-double set but cuda not used, ignored" + fi + if use gui; then + lat1loc=3D"$(locale |awk '/LC_CTYPE=3D"(.*)"/{sub("LC_CTYPE=3D\"","");= sub("\" *$", ""); print}')" + if locale charmap |grep -i "\"; then + einfo "Good, locale compatible with the GUI build" + else + ewarn "The locale ${lat1loc} incompatible with the GUI build" + if latloc=3D`locale -a| grep -i "\"`; then + if echo "${latloc}" |grep -q "^fr"; then + lat1loc=3D"$(echo "${latloc}" | grep -im1 "^fr")" + else + lat1loc=3D"$(echo "${latloc}" | grep -im1 "iso88591")" + fi + einfo "Will use ${lat1loc} to build the GUI" + else + ewarn "No ISO-8859-1 nor ISO-8859-15 locale available, the GUI build= may crash" + fi + fi + fi +} + +src_prepare() { + epatch "${FILESDIR}"/6.2.2-change-default-directories.patch + epatch "${FILESDIR}"/6.0.3-fftw.patch + epatch "${FILESDIR}"/6.12.1-autoconf.patch + epatch "${FILESDIR}"/6.12.1-xmalloc.patch + epatch "${FILESDIR}"/6.12.1-libabinit_options.patch + eautoreconf + + if use gui; then + epatch "${FILESDIR}"/6.12.1-gui-conf.patch +# pushd "${S}"/gui + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + "${S}"/gui/autogen.sh + popd + fi +} + +src_configure() { + local libs=3D"-L/usr/$(get_libdir)" + local modules=3D"-I/usr/$(get_libdir)/finclude" + local FoX_libs=3D"${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lF= oX_common -lFoX_utils -lFoX_fsys" + local trio_flavor=3D"" + use etsf_io && trio_flavor=3D"${trio_flavor}+etsf_io" + use fox && trio_flavor=3D"${trio_flavor}+fox" + use netcdf && trio_flavor=3D"${trio_flavor}+netcdf" + test "no${trio_flavor}" =3D "no" && trio_flavor=3D"none" + local netcdff_libs=3D"-lnetcdff" + use hdf5 && netcdff_libs=3D"${netcdff_libs} -lhdf5_fortran" + local fft_flavor=3D"fftw3" + local fft_libs=3D"-L/usr/lib" + # The fftw threads support is protected by black magick. + # Anybody removes it, dies. + # New USE flag "fftw-threads" was added to control usage + # of the threaded fftw variant. Since fftw-3.3 has expanded + # the paralel options by MPI and OpenMP support, analogical + # USE flags should be added to select them in future; + # unusable with previous FFTW versions, they are postponed + # for now. + if use fftw-threads; then + fft_flavor=3D"fftw3-threads" + if has_version '>=3Dsci-libs/fftw-3.3'; then + # pkg-config files for fftw-3.3 are broken + # All the parallel stuff is separated + # from the main body of common routines, + # and -lfftw3 must be always included alongside. + # Until version 3.3 this used to be masked by + # .la files. + # Bug 384645 + fft_libs=3D"${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-conf= ig --libs fftw3)" + else + fft_libs=3D"${fft_libs} $(pkg-config --libs fftw3_threads)" + fi + else + fft_libs=3D"${fft_libs} $(pkg-config --libs fftw3)" + fi + local gpu_flavor=3D"none" + if use cuda; then + gpu_flavor=3D"cuda-single" + if use cuda-double; then + gpu_flavor=3D"cuda-double" + fi + fi + + local myeconfargs=3D( + --enable-clib + --enable-exports + $(use_enable gui) + $(use_enable debug debug enhanced) + $(use_enable mpi) + $(use_enable mpi mpi-io) + --disable-smp + $(use_enable vdwxc) + $(use_enable cuda gpu) + "$(use cuda && echo "--with-gpu-flavor=3D${gpu_flavor}")" + "$(use cuda && echo "--with-gpu-prefix=3D/opt/cuda/")" + "$(use gsl && echo "--with-math-flavor=3Dgsl")" + "$(use gsl && echo "--with-math-incs=3D$(pkg-config --cflags gsl)")" + "$(use gsl && echo "--with-math-libs=3D$(pkg-config --libs gsl)")" + --with-linalg-flavor=3D"atlas" + --with-linalg-libs=3D"$(pkg-config --libs lapack)" + --with-trio-flavor=3D"${trio_flavor}" + "$(use netcdf && echo "--with-netcdf-incs=3D-I/usr/include")" + "$(use netcdf && echo "--with-netcdf-libs=3D$(pkg-config --libs netcdf= ) ${netcdff_libs}")" + "$(use fox && echo "--with-fox-incs=3D${modules}")" + "$(use fox && echo "--with-fox-libs=3D${FoX_libs}")" + "$(use etsf_io && echo "--with-etsf-io-incs=3D${modules}")" + "$(use etsf_io && echo "--with-etsf-io-libs=3D${libs} -letsf_io -letsf= _io_utils -letsf_io_low_level")" + --with-dft-flavor=3D"libxc+bigdft+atompaw+wannier90" + --with-libxc-incs=3D"${modules}" + --with-libxc-libs=3D"${libs} -lxc" + --with-bigdft-incs=3D"${modules}" + --with-bigdft-libs=3D"$(pkg-config --libs bigdft)" + --with-atompaw-incs=3D"${modules}" + --with-atompaw-libs=3D"${libs} -latompaw" + --with-wannier90-bins=3D"/usr/bin" + --with-wannier90-incs=3D"${modules}" + --with-wannier90-libs=3D"${libs} -lwannier $(pkg-config --libs lapack)= " + "$(use fftw && echo "--with-fft-flavor=3D${fft_flavor}")" + "$(use fftw && echo "--with-fft-incs=3D-I/usr/include")" + "$(use fftw && echo "--with-fft-libs=3D${fft_libs}")" + --with-timer-flavor=3D"abinit" + LD=3D"$(tc-getLD)" + FCFLAGS=3D"${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include" + ) + + MARKDOWN=3DMarkdown.pl autotools-utils_src_configure + + if use gui; then + # autotools-utils_src_configure() part expanded + _check_build_dir + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + mkdir -p gui + cd gui + ECONF_SOURCE=3D"${S}"/gui econf + fi +} + +src_compile() { + autotools-utils_src_compile + + # Apparently libabinit.a is not built by default + # Used by BigDFT. Should probably be built separately, + # as a package of its own: BigDFT used by Abinit. + # Does libabinit.a depend on BigDFT, if used? + # Can Abinit use external libabinit.a? + use libabinit && autotools-utils_src_compile libabinit.a + + if use gui; then + #autotools-utils_src_compile() expanded + # _check_build_dir has already been called + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + # now what the function cannot be called to do + cd gui + LC_CTYPE=3D"${lat1loc}" emake || die "Making GUI failed" + popd > /dev/null + fi + + sed -i -e's/libatlas/lapack/' "${AUTOTOOLS_BUILD_DIR}"/config.pc +} + +src_test() { + einfo "The tests take quite a while, easily several hours" + # autotools-utils_src_test() expanded + _check_build_dir + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + # again something the autotools-utils function cannot be called to do + # now quite a lot of work actually + cd tests + emake tests_min || ewarn "Minimal tests failed" + emake tests_paw || ewarn "PAW tests failed" + emake tests_gw || ewarn "GW tests failed" + emake tests_gw_paw || ewarn "GW-PAW tests failed" + emake tests tdft || ewarn "TDFT tests failed" + emake tests_bench || ewarn "Benchmarks failed" + + local REPORT + for REPORT in $(find . -name report); do + REPORT=3D${REPORT#*/} + elog "Parameters and unusual results for ${REPORT%%/*} tests" + echo "Parameters and unusual results for ${REPORT%%/*} tests" >>tests_= summary.txt + while read line; do + elog "${line}" + echo "${line}" >>tests_summary.txt + done \ + < <(grep -v -e succeeded -e passed ${REPORT}) + done + + local testdir + find . -name "tmp-test*" -print | \ + while read testdir; do + if [ -e summary_of_tests.tar ]; then + tar rvf summary_of_tests.tar ${testdir} + else tar cvf summary_of_tests.tar ${testdir} + fi + done + popd > /dev/null + + elog "The full test results will be installed as summary_of_tests.tar.b= z2." + elog "Also a concise report tests_summary.txt is installed." +} + +src_install() { + #autotools-utils_src_install() expanded + _check_build_dir + pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null + emake DESTDIR=3D"${D}" install || die "make install failed" + + use libabinit && dolib libabinit.a + + if use gui; then + pushd gui + emake DESTDIR=3D"${D}" install || die "The GUI install failed" + popd + fi + + if use test; then + for dc in tests_summary.txt summary_tests.tar summary_of_tests.tar; do + test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests = results failed" + done + fi + + popd > /dev/null + + # XXX: support installing them from builddir as well!!! + if [[ ${DOCS} ]]; then + dodoc "${DOCS[@]}" || die "dodoc failed" + else + local f + # same list as in PMS + for f in README* ChangeLog AUTHORS NEWS TODO CHANGES \ + THANKS BUGS FAQ CREDITS CHANGELOG; do + if [[ -s ${f} ]]; then + dodoc "${f}" || die "(default) dodoc ${f} failed" + fi + done + fi + if [[ ${HTML_DOCS} ]]; then + dohtml -r "${HTML_DOCS[@]}" || die "dohtml failed" + fi + + # Remove libtool files and unnecessary static libs + remove_libtool_files +} + +pkg_postinst() { + if use test; then + elog "The full test results will be installed as summary_tests.tar.bz2= ." + elog "Also a concise report tests_summary.txt is installed." + fi +} diff --git a/sci-physics/abinit/files/6.12.1-autoconf.patch b/sci-physics= /abinit/files/6.12.1-autoconf.patch new file mode 100644 index 0000000..7e0169f --- /dev/null +++ b/sci-physics/abinit/files/6.12.1-autoconf.patch @@ -0,0 +1,21 @@ +diff -Naur old/fallbacks/configure.ac new/fallbacks/configure.ac +--- old/fallbacks/configure.ac 2012-01-30 19:40:41.000000000 +0000 ++++ new/fallbacks/configure.ac 2012-02-13 08:16:08.000000000 +0000 +@@ -114,6 +114,17 @@ +=20 + # ---------------------------------------------------------------------= ------- # +=20 ++AM_CONDITIONAL([DO_BUILD_FOX],[test "${enable_fox}" =3D "yes"]) ++AM_CONDITIONAL([DO_BUILD_LIBXC],[test "${enable_libxc}" =3D "yes"]) ++AM_CONDITIONAL([DO_BUILD_LINALG],[test "${enable_linalg}" =3D "yes"]) ++AM_CONDITIONAL([DO_BUILD_NETCDF],[test "${enable_netcdf}" =3D "yes"]) ++AM_CONDITIONAL([DO_BUILD_ETSF_IO],[test "${enable_etsf_io}" =3D "yes"]) ++AM_CONDITIONAL([DO_BUILD_ATOMPAW],[test "${enable_atompaw}" =3D "yes"]) ++AM_CONDITIONAL([DO_BUILD_WANNIER90],[test "${enable_wannier90}" =3D "ye= s"]) ++AM_CONDITIONAL([DO_BUILD_BIGDFT],[test "${enable_bigdft}" =3D "yes"]) ++ ++# ---------------------------------------------------------------------= ------- # ++ + # + # Downloading support + # diff --git a/sci-physics/abinit/files/6.12.1-bigDFT-1.6.0.patch b/sci-phy= sics/abinit/files/6.12.1-bigDFT-1.6.0.patch new file mode 100644 index 0000000..857a27a --- /dev/null +++ b/sci-physics/abinit/files/6.12.1-bigDFT-1.6.0.patch @@ -0,0 +1,61 @@ +diff -Naur abinit-6.12.1_orig/src/42_wvl_wrappers/wvl_descr_psp_set.F90 = abinit-6.12.1/src/42_wvl_wrappers/wvl_descr_psp_set.F90 +--- src/42_wvl_wrappers/wvl_descr_psp_set.F90 2012-01-30 20:43:51.000000= 000 +0000 ++++ src/42_wvl_wrappers/wvl_descr_psp_set.F90 2012-03-19 13:06:59.000000= 000 +0000 +@@ -105,7 +105,7 @@ + ! Missing currently read radii_cf. + wvl%atoms%donlcc =3D .false. + ! TODO: add symmetry support +- wvl%atoms%symObj =3D -1 ++ wvl%atoms%sym%symObj =3D -1 + #endif =20 + end subroutine wvl_descr_psp_set + !!*** +diff -Naur abinit-6.12.1_orig/src/42_wvl_wrappers/wvl_projectors_set.F90= abinit-6.12.1/src/42_wvl_wrappers/wvl_projectors_set.F90 +--- src/42_wvl_wrappers/wvl_projectors_set.F90 2012-01-30 20:43:50.00000= 0000 +0000 ++++ src/42_wvl_wrappers/wvl_projectors_set.F90 2012-03-19 13:17:37.00000= 0000 +0000 +@@ -122,7 +122,7 @@ + ABI_ALLOCATE(xcart,(3, natom)) + call xredxcart(natom, 1, rprimd, xcart, xred) +=20 +- call createProjectorsArrays(me, wfs%Glr%d%n1, wfs%Glr%d%n2, wfs%Glr%d%= n3, & ++ call createProjectorsArrays(me, wfs%Glr, & + & xcart, wvl%atoms, wfs%orbs, psps%gth_params%radii_cf, & + & wvl_frmult, wvl_frmult, wvl%h(1), wvl%h(2), wvl%h(3), proj%keys= , proj%proj) + write(message, '(a,a,a,a,I0)' ) ch10,& +diff -Naur abinit-6.12.1_orig/src/42_wvl_wrappers/wvl_wfs_free.F90 abini= t-6.12.1/src/42_wvl_wrappers/wvl_wfs_free.F90 +--- src/42_wvl_wrappers/wvl_wfs_free.F90 2012-01-30 20:43:50.000000000 += 0000 ++++ src/42_wvl_wrappers/wvl_wfs_free.F90 2012-03-19 13:01:03.000000000 += 0000 +@@ -68,7 +68,7 @@ + #if defined HAVE_DFT_BIGDFT + call deallocate_lr(wfs%Glr, sub) + call deallocate_orbs(wfs%orbs, sub) +- call deallocate_diis_objects(wfs%diis, sub) ++ ! call deallocate_diis_objects(wfs%diis, sub) + call deallocate_comms(wfs%comms, sub) + if (associated(wfs%orbs%eval)) then + ABI_DEALLOCATE(wfs%orbs%eval) +diff -Naur abinit-6.12.1_orig/src/42_wvl_wrappers/wvl_wfs_set.F90 abinit= -6.12.1/src/42_wvl_wrappers/wvl_wfs_set.F90 +--- src/42_wvl_wrappers/wvl_wfs_set.F90 2012-01-30 20:43:55.000000000 +0= 000 ++++ src/42_wvl_wrappers/wvl_wfs_set.F90 2012-03-19 12:58:54.000000000 +0= 000 +@@ -59,7 +59,7 @@ + use defs_wvltypes + #if defined HAVE_DFT_BIGDFT + use BigDFT_API, only: createWavefunctionsDescriptors, orbitals_descri= ptors, & +- & orbitals_communicators, allocate_diis_objects, wvl_timing =3D>= timing ++ & orbitals_communicators, wvl_timing =3D> timing + #endif +=20 + !This section has been created automatically by the script Abilint (TD)= . +@@ -179,9 +179,9 @@ + call wvl_timing(me,'CrtDescriptors','OF') +=20 + ! allocate arrays necessary for DIIS convergence acceleration +- call allocate_diis_objects(nwfshist,1._dp,& +- & sum(wfs%comms%ncntt(0:nproc-1)), wfs%orbs%nkptsp, wfs%orbs%nspi= nor, & +- & wfs%orbs%norbd, wfs%diis, "wvl_init_wfs_type") ++ ! call allocate_diis_objects(nwfshist,1._dp,& ++ ! & sum(wfs%comms%ncntt(0:nproc-1)), wfs%orbs%nkptsp, wfs%orbs%ns= pinor, & ++ ! & wfs%orbs%norbd, wfs%diis, "wvl_init_wfs_type") +=20 + #else + write(message, '(a,a,a,a)' ) ch10,& diff --git a/sci-physics/abinit/files/6.12.1-gui-conf.patch b/sci-physics= /abinit/files/6.12.1-gui-conf.patch new file mode 100644 index 0000000..95c12b3 --- /dev/null +++ b/sci-physics/abinit/files/6.12.1-gui-conf.patch @@ -0,0 +1,12 @@ +diff -Naur abinit-6.12.1_orig/gui/configure abinit-6.12.1/gui/configure +--- gui/configure 2012-01-30 19:42:26.000000000 +0000 ++++ gui/configure 2012-03-16 13:38:54.000000000 +0000 +@@ -3143,7 +3143,7 @@ + test -z "$as_dir" && as_dir=3D. + for ac_exec_ext in '' $ac_executable_extensions; do + if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$a= c_word$ac_exec_ext"; }; then +- ac_cv_prog_UUDECODE=3D"no" ++ ac_cv_prog_UUDECODE=3D"$as_dir/$ac_word$ac_exec_ext" + $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_ex= ec_ext" >&5 + break 2 + fi diff --git a/sci-physics/abinit/files/6.12.1-libabinit_options.patch b/sc= i-physics/abinit/files/6.12.1-libabinit_options.patch new file mode 100644 index 0000000..ad28a81 --- /dev/null +++ b/sci-physics/abinit/files/6.12.1-libabinit_options.patch @@ -0,0 +1,57 @@ +diff -Naur abinit-6.12.1_orig/Makefile.am abinit-6.12.1/Makefile.am +--- Makefile.am 2012-01-30 19:42:26.000000000 +0000 ++++ Makefile.am 2012-03-22 10:32:50.000000000 +0000 +@@ -1279,12 +1279,16 @@ + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/12_hide_mpi= /lib12_hide_mpi.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/13_memory_m= pi/lib13_memory_mpi.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/14_hidewrit= e/lib14_hidewrite.a ++if DO_BUILD_15_GPU_TOOLBOX + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/15_gpu_tool= box/lib15_gpu_toolbox.a ++endif + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/16_hideleav= e/lib16_hideleave.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/18_timing/l= ib18_timing.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/27_toolbox_= oop/lib27_toolbox_oop.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/28_numeric_= noabirule/lib28_numeric_noabirule.a ++if DO_BUILD_32_CONTRACT + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_contract= /lib32_contract.a ++endif + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_util/lib= 32_util.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/42_geometry= /lib42_geometry.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/42_nlstrain= /lib42_nlstrain.a +@@ -1298,7 +1302,9 @@ + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/49_gw_toolb= ox_oop/lib49_gw_toolbox_oop.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/51_manage_m= pi/lib51_manage_mpi.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_fft_mpi_= noabirule/lib52_fft_mpi_noabirule.a ++if DO_BUILD_52_MANAGE_CUDA + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_manage_c= uda/lib52_manage_cuda.a ++endif + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_abiutil/= lib53_abiutil.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_ffts/lib= 53_ffts.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_spacepar= /lib53_spacepar.a +diff -Naur abinit-6.12.1_orig/Makefile.in abinit-6.12.1/Makefile.in +--- Makefile.in 2012-03-22 09:23:51.000000000 +0000 ++++ Makefile.in 2012-03-22 10:33:22.000000000 +0000 +@@ -2638,12 +2638,12 @@ + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/12_hide_mpi= /lib12_hide_mpi.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/13_memory_m= pi/lib13_memory_mpi.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/14_hidewrit= e/lib14_hidewrite.a +- cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/15_gpu_tool= box/lib15_gpu_toolbox.a ++@DO_BUILD_15_GPU_TOOLBOX_TRUE@ cd $(libabinit_tmpdir) && $(AR) xv $(abs= _top_builddir)/src/15_gpu_toolbox/lib15_gpu_toolbox.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/16_hideleav= e/lib16_hideleave.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/18_timing/l= ib18_timing.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/27_toolbox_= oop/lib27_toolbox_oop.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/28_numeric_= noabirule/lib28_numeric_noabirule.a +- cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_contract= /lib32_contract.a ++@DO_BUILD_32_CONTRACT_TRUE@ cd $(libabinit_tmpdir) && $(AR) xv $(abs_to= p_builddir)/src/32_contract/lib32_contract.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/32_util/lib= 32_util.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/42_geometry= /lib42_geometry.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/42_nlstrain= /lib42_nlstrain.a +@@ -2657,7 +2657,7 @@ + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/49_gw_toolb= ox_oop/lib49_gw_toolbox_oop.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/51_manage_m= pi/lib51_manage_mpi.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_fft_mpi_= noabirule/lib52_fft_mpi_noabirule.a +- cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/52_manage_c= uda/lib52_manage_cuda.a ++@DO_BUILD_52_MANAGE_CUDA_TRUE@ cd $(libabinit_tmpdir) && $(AR) xv $(abs= _top_builddir)/src/52_manage_cuda/lib52_manage_cuda.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_abiutil/= lib53_abiutil.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_ffts/lib= 53_ffts.a + cd $(libabinit_tmpdir) && $(AR) xv $(abs_top_builddir)/src/53_spacepar= /lib53_spacepar.a diff --git a/sci-physics/abinit/files/6.12.1-xmalloc.patch b/sci-physics/= abinit/files/6.12.1-xmalloc.patch new file mode 100644 index 0000000..0c8d98e --- /dev/null +++ b/sci-physics/abinit/files/6.12.1-xmalloc.patch @@ -0,0 +1,48 @@ +diff -Naur abinit-6.12.1_orig/src/02_clib/fsi_posix.c abinit-6.12.1/src/= 02_clib/fsi_posix.c +--- src/02_clib/fsi_posix.c 2012-01-30 19:40:41.000000000 +0000 ++++ src/02_clib/fsi_posix.c 2012-03-22 08:21:46.000000000 +0000 +@@ -19,7 +19,7 @@ + */ +=20 + #include "abi_clib.h" +-#include "xmalloc.h" ++/* #include "xmalloc.h" */ + #include "string_f.h" +=20 + /* Create a directory */ +diff -Naur abinit-6.12.1_orig/src/02_clib/intrinsics.c abinit-6.12.1/src= /02_clib/intrinsics.c +--- src/02_clib/intrinsics.c 2012-01-30 19:40:41.000000000 +0000 ++++ src/02_clib/intrinsics.c 2012-03-22 08:20:26.000000000 +0000 +@@ -18,7 +18,7 @@ + */ +=20 + #include "abi_clib.h" +-#include "xmalloc.h" ++/* #include "xmalloc.h" */ + #include "string_f.h" +=20 + /*=20 +diff -Naur abinit-6.12.1_orig/src/02_clib/progress_bar.c abinit-6.12.1/s= rc/02_clib/progress_bar.c +--- src/02_clib/progress_bar.c 2012-01-30 19:40:41.000000000 +0000 ++++ src/02_clib/progress_bar.c 2012-03-22 08:21:06.000000000 +0000 +@@ -20,7 +20,7 @@ + */ +=20 + #include "abi_clib.h" +-#include "xmalloc.h" ++/* #include "xmalloc.h" */ +=20 + #include + #include +diff -Naur abinit-6.12.1_orig/src/02_clib/xmalloc.c abinit-6.12.1/src/02= _clib/xmalloc.c +--- src/02_clib/xmalloc.c 2012-01-30 19:40:41.000000000 +0000 ++++ src/02_clib/xmalloc.c 2012-03-22 08:22:09.000000000 +0000 +@@ -19,7 +19,7 @@ + */ +=20 + #include "abi_clib.h" +-#include "xmalloc.h" ++/* #include "xmalloc.h" */ +=20 + static void + memory_error_and_abort (const char *fname) diff --git a/sci-physics/abinit/metadata.xml b/sci-physics/abinit/metadat= a.xml index c14bc68..0a34647 100644 --- a/sci-physics/abinit/metadata.xml +++ b/sci-physics/abinit/metadata.xml @@ -11,6 +11,11 @@ ABINIT is a package whose main program allows one to f= ind the total energy, char + + Enable support for double precision nVidia CUDA + + + Use the threaded version of sci-libs/fftw