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 4248D198006 for ; Fri, 22 Feb 2013 10:15:48 +0000 (UTC) Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 09BD921C00C; Fri, 22 Feb 2013 10:15:47 +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 5442021C021 for ; Fri, 22 Feb 2013 10:15:46 +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 29C3633E0B7 for ; Fri, 22 Feb 2013 10:15:45 +0000 (UTC) Received: from localhost.localdomain (localhost [127.0.0.1]) by hornbill.gentoo.org (Postfix) with ESMTP id 546CDE4073 for ; Fri, 22 Feb 2013 10:15:43 +0000 (UTC) From: "Justin Lecher" To: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Justin Lecher" Message-ID: <1361518966.4113e02e5f96d3fc789810d2e892dd1e75eb612e.jlec@gentoo> Subject: [gentoo-commits] proj/sci:master commit in: sci-physics/abinit/ X-VCS-Repository: proj/sci X-VCS-Files: sci-physics/abinit/ChangeLog sci-physics/abinit/abinit-6.12.3-r2.ebuild sci-physics/abinit/abinit-7.0.4.ebuild sci-physics/abinit/abinit-7.0.5.ebuild sci-physics/abinit/metadata.xml X-VCS-Directories: sci-physics/abinit/ X-VCS-Committer: jlec X-VCS-Committer-Name: Justin Lecher X-VCS-Revision: 4113e02e5f96d3fc789810d2e892dd1e75eb612e X-VCS-Branch: master Date: Fri, 22 Feb 2013 10:15:43 +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: 055f3bad-7a55-4701-9d2b-264658a514ea X-Archives-Hash: e2c1ef3341fe0d80c1f364c25cac47cc commit: 4113e02e5f96d3fc789810d2e892dd1e75eb612e Author: Justin Lecher gentoo org> AuthorDate: Fri Feb 22 07:42:46 2013 +0000 Commit: Justin Lecher gentoo org> CommitDate: Fri Feb 22 07:42:46 2013 +0000 URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=4113e02e sci-physics/abinit: Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config; correct dep for pkgconfig to virtual; fix openmp compatibility detection Package-Manager: portage-2.2.0_alpha163 --- sci-physics/abinit/ChangeLog | 5 ++ sci-physics/abinit/abinit-6.12.3-r2.ebuild | 22 ++++---- sci-physics/abinit/abinit-7.0.4.ebuild | 27 +++++----- sci-physics/abinit/abinit-7.0.5.ebuild | 27 +++++----- sci-physics/abinit/metadata.xml | 74 +++++++++++++++------------- 5 files changed, 81 insertions(+), 74 deletions(-) diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog index c5fa554..aad695b 100644 --- a/sci-physics/abinit/ChangeLog +++ b/sci-physics/abinit/ChangeLog @@ -2,6 +2,11 @@ # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ + 22 Feb 2013; Justin Lecher abinit-6.12.3-r2.ebuild, + abinit-7.0.4.ebuild, abinit-7.0.5.ebuild, metadata.xml: + Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config; + correct dep for pkgconfig to virtual; fix openmp compatibility detection + *abinit-7.0.5 (20 Feb 2013) 20 Feb 2013; Honza Macháček +abinit-7.0.5.ebuild: diff --git a/sci-physics/abinit/abinit-6.12.3-r2.ebuild b/sci-physics/abinit/abinit-6.12.3-r2.ebuild index a5c8831..0eb2c6f 100644 --- a/sci-physics/abinit/abinit-6.12.3-r2.ebuild +++ b/sci-physics/abinit/abinit-6.12.3-r2.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2012 Gentoo Foundation +# Copyright 1999-2013 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 # $Header: $ @@ -42,7 +42,7 @@ RDEPEND="~sci-libs/bigdft-1.6_pre1 python? ( dev-python/numpy ) cuda? ( dev-util/nvidia-cuda-sdk )" DEPEND="${RDEPEND} - dev-util/pkgconfig + virtual/pkgconfig gui? ( >=virtual/jdk-1.6.0 app-arch/sharutils sys-apps/gawk ) @@ -150,12 +150,12 @@ src_configure() { # Until version 3.3 this used to be masked by # .la files. # Bug 384645 - fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-config --libs fftw3)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3_threads) $($(tc-getPKG_CONFIG) --libs fftw3)" else - fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3_threads)" fi else - fft_libs="${fft_libs} $(pkg-config --libs fftw3)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3)" fi local gpu_flavor="none" if use cuda; then @@ -178,13 +178,13 @@ src_configure() { "$(use cuda && echo "--with-gpu-flavor=${gpu_flavor}")" "$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" "$(use gsl && echo "--with-math-flavor=gsl")" - "$(use gsl && echo "--with-math-incs=$(pkg-config --cflags gsl)")" - "$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" + "$(use gsl && echo "--with-math-incs=$($(tc-getPKG_CONFIG) --cflags gsl)")" + "$(use gsl && echo "--with-math-libs=$($(tc-getPKG_CONFIG) --libs gsl)")" --with-linalg-flavor="atlas" - --with-linalg-libs="$(pkg-config --libs lapack)" + --with-linalg-libs="$($(tc-getPKG_CONFIG) --libs lapack)" --with-trio-flavor="${trio_flavor}" "$(use netcdf && echo "--with-netcdf-incs=-I/usr/include")" - "$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" + "$(use netcdf && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")" "$(use fox && echo "--with-fox-incs=${modules}")" "$(use fox && echo "--with-fox-libs=${FoX_libs}")" "$(use etsf_io && echo "--with-etsf-io-incs=${modules}")" @@ -193,12 +193,12 @@ src_configure() { --with-libxc-incs="${modules}" --with-libxc-libs="${libs} -lxc" --with-bigdft-incs="${modules}" - --with-bigdft-libs="$(pkg-config --libs bigdft)" + --with-bigdft-libs="$($(tc-getPKG_CONFIG) --libs bigdft)" --with-atompaw-incs="${modules}" --with-atompaw-libs="${libs} -latompaw" --with-wannier90-bins="/usr/bin" --with-wannier90-incs="${modules}" - --with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" + --with-wannier90-libs="${libs} -lwannier $($(tc-getPKG_CONFIG) --libs lapack)" "$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" "$(use fftw && echo "--with-fft-incs=-I/usr/include")" "$(use fftw && echo "--with-fft-libs=${fft_libs}")" diff --git a/sci-physics/abinit/abinit-7.0.4.ebuild b/sci-physics/abinit/abinit-7.0.4.ebuild index a3ab9ae..3bfaa80 100644 --- a/sci-physics/abinit/abinit-7.0.4.ebuild +++ b/sci-physics/abinit/abinit-7.0.4.ebuild @@ -42,7 +42,7 @@ RDEPEND="~sci-libs/bigdft-1.7_pre12 python? ( dev-python/numpy ) cuda? ( dev-util/nvidia-cuda-sdk )" DEPEND="${RDEPEND} - dev-util/pkgconfig + virtual/pkgconfig gui? ( >=virtual/jdk-1.6.0 app-arch/sharutils sys-apps/gawk ) @@ -80,10 +80,9 @@ pkg_setup() { append-fflags -ffree-line-length-none fortran-2_pkg_setup - if use openmp; then - tc-has-openmp || \ - die "Please select an openmp capable compiler like gcc[openmp]" - fi + if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then + die "Please select an openmp capable compiler like gcc[openmp]" + fi # Sort out some USE options if use fftw-threads && ! use fftw; then @@ -171,12 +170,12 @@ src_configure() { # Until version 3.3 this used to be masked by # .la files. # Bug 384645 - fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-config --libs fftw3)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3_threads) $($(tc-getPKG_CONFIG) --libs fftw3)" else - fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3_threads)" fi else - fft_libs="${fft_libs} $(pkg-config --libs fftw3)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3)" fi local gpu_flavor="none" if use cuda; then @@ -199,13 +198,13 @@ src_configure() { "$(use cuda && echo "--with-gpu-flavor=${gpu_flavor}")" "$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" "$(use gsl && echo "--with-math-flavor=gsl")" - "$(use gsl && echo "--with-math-incs=$(pkg-config --cflags gsl)")" - "$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" + "$(use gsl && echo "--with-math-incs=$($(tc-getPKG_CONFIG) --cflags gsl)")" + "$(use gsl && echo "--with-math-libs=$($(tc-getPKG_CONFIG) --libs gsl)")" --with-linalg-flavor="atlas" - --with-linalg-libs="$(pkg-config --libs lapack)" + --with-linalg-libs="$($(tc-getPKG_CONFIG) --libs lapack)" --with-trio-flavor="${trio_flavor}" "$(use netcdf && echo "--with-netcdf-incs=-I/usr/include")" - "$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" + "$(use netcdf && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")" "$(use fox && echo "--with-fox-incs=${modules}")" "$(use fox && echo "--with-fox-libs=${FoX_libs}")" "$(use etsf_io && echo "--with-etsf-io-incs=${modules}")" @@ -214,12 +213,12 @@ src_configure() { --with-libxc-incs="${modules}" --with-libxc-libs="${libs} -lxc" --with-bigdft-incs="${modules}" - --with-bigdft-libs="$(pkg-config --libs bigdft)" + --with-bigdft-libs="$($(tc-getPKG_CONFIG) --libs bigdft)" --with-atompaw-incs="${modules}" --with-atompaw-libs="${libs} -latompaw" --with-wannier90-bins="/usr/bin" --with-wannier90-incs="${modules}" - --with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" + --with-wannier90-libs="${libs} -lwannier $($(tc-getPKG_CONFIG) --libs lapack)" "$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" "$(use fftw && echo "--with-fft-incs=-I/usr/include")" "$(use fftw && echo "--with-fft-libs=${fft_libs}")" diff --git a/sci-physics/abinit/abinit-7.0.5.ebuild b/sci-physics/abinit/abinit-7.0.5.ebuild index a3ab9ae..3bfaa80 100644 --- a/sci-physics/abinit/abinit-7.0.5.ebuild +++ b/sci-physics/abinit/abinit-7.0.5.ebuild @@ -42,7 +42,7 @@ RDEPEND="~sci-libs/bigdft-1.7_pre12 python? ( dev-python/numpy ) cuda? ( dev-util/nvidia-cuda-sdk )" DEPEND="${RDEPEND} - dev-util/pkgconfig + virtual/pkgconfig gui? ( >=virtual/jdk-1.6.0 app-arch/sharutils sys-apps/gawk ) @@ -80,10 +80,9 @@ pkg_setup() { append-fflags -ffree-line-length-none fortran-2_pkg_setup - if use openmp; then - tc-has-openmp || \ - die "Please select an openmp capable compiler like gcc[openmp]" - fi + if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then + die "Please select an openmp capable compiler like gcc[openmp]" + fi # Sort out some USE options if use fftw-threads && ! use fftw; then @@ -171,12 +170,12 @@ src_configure() { # Until version 3.3 this used to be masked by # .la files. # Bug 384645 - fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-config --libs fftw3)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3_threads) $($(tc-getPKG_CONFIG) --libs fftw3)" else - fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3_threads)" fi else - fft_libs="${fft_libs} $(pkg-config --libs fftw3)" + fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3)" fi local gpu_flavor="none" if use cuda; then @@ -199,13 +198,13 @@ src_configure() { "$(use cuda && echo "--with-gpu-flavor=${gpu_flavor}")" "$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" "$(use gsl && echo "--with-math-flavor=gsl")" - "$(use gsl && echo "--with-math-incs=$(pkg-config --cflags gsl)")" - "$(use gsl && echo "--with-math-libs=$(pkg-config --libs gsl)")" + "$(use gsl && echo "--with-math-incs=$($(tc-getPKG_CONFIG) --cflags gsl)")" + "$(use gsl && echo "--with-math-libs=$($(tc-getPKG_CONFIG) --libs gsl)")" --with-linalg-flavor="atlas" - --with-linalg-libs="$(pkg-config --libs lapack)" + --with-linalg-libs="$($(tc-getPKG_CONFIG) --libs lapack)" --with-trio-flavor="${trio_flavor}" "$(use netcdf && echo "--with-netcdf-incs=-I/usr/include")" - "$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" + "$(use netcdf && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")" "$(use fox && echo "--with-fox-incs=${modules}")" "$(use fox && echo "--with-fox-libs=${FoX_libs}")" "$(use etsf_io && echo "--with-etsf-io-incs=${modules}")" @@ -214,12 +213,12 @@ src_configure() { --with-libxc-incs="${modules}" --with-libxc-libs="${libs} -lxc" --with-bigdft-incs="${modules}" - --with-bigdft-libs="$(pkg-config --libs bigdft)" + --with-bigdft-libs="$($(tc-getPKG_CONFIG) --libs bigdft)" --with-atompaw-incs="${modules}" --with-atompaw-libs="${libs} -latompaw" --with-wannier90-bins="/usr/bin" --with-wannier90-incs="${modules}" - --with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" + --with-wannier90-libs="${libs} -lwannier $($(tc-getPKG_CONFIG) --libs lapack)" "$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" "$(use fftw && echo "--with-fft-incs=-I/usr/include")" "$(use fftw && echo "--with-fft-libs=${fft_libs}")" diff --git a/sci-physics/abinit/metadata.xml b/sci-physics/abinit/metadata.xml index 1498414..e8b3b1d 100644 --- a/sci-physics/abinit/metadata.xml +++ b/sci-physics/abinit/metadata.xml @@ -1,44 +1,48 @@ - sci-physics - -ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided. + sci-physics + +ABINIT is a package whose main program allows one to find the total energy, +charge density and electronic structure of systems made of electrons and nuclei +(molecules and periodic solids) within Density Functional Theory (DFT), using +pseudopotentials and a planewave basis. ABINIT also includes options to optimize +the geometry according to the DFT forces and stresses, or to perform molecular +dynamics simulations using these forces, or to generate dynamical matrices, +Born effective charges, and dielectric tensors. Excited states can be computed +within the Time-Dependent Density Functional Theory (for molecules), or within +Many-Body Perturbation Theory (the GW approximation). In addition to the main +ABINIT code, different utility programs are provided. - - - Enable support for nVidia CUDA + + Enable support for nVidia CUDA + + + + Enable support for double precision nVidia CUDA - - - - Enable support for double precision nVidia CUDA + + + This USE needs documentation + + + + Use the threaded version of sci-libs/fftw - - - - Use the threaded version of sci-libs/fftw - - - - - Enable support for FoX Fortran XML library - - - - - Build the abinit GUI (requires java) - - - - - Build the libabinit used by sci-libs/bigdft + + + Enable support for FoX Fortran XML library + + + Build the abinit GUI (requires java) + + + + Build the libabinit used by sci-libs/bigdft (usage not tested yet, circular dependency not resolved) - - - - Activate van der Waals exchange-correlation - - + + + Activate van der Waals exchange-correlation +