* [gentoo-commits] proj/sci:master commit in: sci-physics/bigdft/, sci-physics/bigdft/files/
@ 2013-06-17 19:07 Honza Macháček
0 siblings, 0 replies; 5+ messages in thread
From: Honza Macháček @ 2013-06-17 19:07 UTC (permalink / raw
To: gentoo-commits
commit: 3b97a12c0c2fe8f6968c9cdd84b67b404e280797
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Mon Jun 17 12:51:05 2013 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Mon Jun 17 12:51:05 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=3b97a12c
Version of bigdft bumped to 1.7_pre24, moved from sci-libs to sci-physics. No longer used as a library by sci-physics/abinit. Usage of LIBDIR/finclude abandoned in favour of /usr/include, as used upstream.
---
sci-physics/bigdft/ChangeLog | 147 +++++++++++++++++++++
sci-physics/bigdft/bigdft-1.7_pre24.ebuild | 140 ++++++++++++++++++++
.../files/bigdft-1.7-dev.24-nolib_mods.patch | 25 ++++
3 files changed, 312 insertions(+)
diff --git a/sci-physics/bigdft/ChangeLog b/sci-physics/bigdft/ChangeLog
new file mode 100644
index 0000000..0c32817
--- /dev/null
+++ b/sci-physics/bigdft/ChangeLog
@@ -0,0 +1,147 @@
+# ChangeLog for sci-physics/bigdft
+# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*bigdft-1.7_pre24 (17 Jun 2013)
+
+ 17 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.7_pre24.ebuild, +files/bigdft-1.7-dev.24-nolib_mods.patch:
+ Version bumped to 1.7_pre24. Moved from sci-libs to sci-physics, no longer
+ used as a library by sci-physics/abinit. Usage of LIBDIR/finclude abandoned
+ in favour of /usr/include, as used upstream.
+
+ 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
+ Fix issue 52
+
+ 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
+ Fix issue 52
+
+ 22 Feb 2013; Justin Lecher <jlec@gentoo.org> -bigdft-1.6_pre1-r4.ebuild,
+ bigdft-1.6.0-r2.ebuild, bigdft-1.7_pre12.ebuild, metadata.xml:
+ Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
+ drop old
+
+ 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ bigdft-1.7_pre12.ebuild:
+ The setup of python for the compilation of the GPU support in
+ bigdft-1.7_pre12 improved.
+
+ 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-GPUlink.patch:
+ Compilation of GPU support in bigdft-1.7_pre12 improved. Yet to be tested.
+
+*bigdft-1.7_pre12 (17 Jan 2013)
+
+ 17 Jan 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-libxc_dir_include.patch,
+ +files/bigdft-1.7-dev.12-nolib_mods.patch,
+ +files/bigdft-1.7-dev.12-tests.tar.bz2:
+ New version 1.7-dev.12 (1.7_pre12) from the Abinit site added; used by
+ sci-physics/abinit-7.0.4 but apparently segfaults it.
+
+*bigdft-1.6_pre1-r4 (01 Sep 2012)
+
+ 01 Sep 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1-r3.ebuild, +bigdft-1.6_pre1-r4.ebuild,
+ -files/bigdft-1.6-tuto.1-GPUlibs.patch,
+ +files/bigdft-1.6-tuto.1-GPUlibs-1.patch,
+ -files/bigdft-1.6-tuto.1-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto.1-bigdft.pc-1.patch:
+ Patches to install GPU support corrected not to break linking against the
+ compiled libraries
+
+ 10 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ files/bigdft-1.6-tuto.1-GPUlibs.patch:
+ bigdft-1.6-tuto.1-GPUlibs.patch updated not to forget the pkg-config file
+
+*bigdft-1.6_pre1-r3 (04 Jul 2012)
+
+ 04 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1-r2.ebuild, +bigdft-1.6_pre1-r3.ebuild,
+ +files/bigdft-1.6-tuto.1-GPUlibs.patch,
+ +files/bigdft-1.6-tuto.1-gcc-4.6.patch:
+ bigdft-1.6_pre1 from -r2 to -r3: patched to install necessary libraries for
+ GPU support and to compile with gcc-4.6
+
+ 22 Jun 2012; Alexey Shvetsov <alexxy@gentoo.org> bigdft-1.6.0-r2.ebuild,
+ bigdft-1.6_pre1-r2.ebuild:
+ [sci-libs/bigdft] add ~amd64-linux
+
+*bigdft-1.6.0-r2 (19 Jun 2012)
+*bigdft-1.6_pre1-r2 (19 Jun 2012)
+
+ 19 Jun 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1-r1.ebuild, +bigdft-1.6_pre1-r2.ebuild,
+ -bigdft-1.6.0-r1.ebuild, +bigdft-1.6.0-r2.ebuild:
+ Reflect the split of the fortran interface out of sci-libs/netcdf
+
+ 22 May 2012; Justin Lecher <jlec@gentoo.org> bigdft-1.6_pre1-r1.ebuild,
+ bigdft-1.6.0-r1.ebuild:
+ Add missing eutils.eclass, bump to EAPI=4, remove unnecessary bits
+
+*bigdft-1.6.0-r1 (15 May 2012)
+*bigdft-1.6_pre1-r1 (15 May 2012)
+
+ 15 May 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1.ebuild, +bigdft-1.6_pre1-r1.ebuild, -bigdft-1.6.0.ebuild,
+ +bigdft-1.6.0-r1.ebuild:
+ pkg-config file corrected
+
+ 30 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.2.0.2.ebuild, -files/bigdft-1.2.0.2-0001.patch,
+ -files/bigdft-1.2.0.2-0002.patch, -files/bigdft-1.2.0.2-0003.patch,
+ -files/bigdft-1.2.0.2-0004.patch, -files/bigdft-1.2.0.2-testH.patch,
+ -bigdft-1.2.0.5.ebuild, -files/bigdft-1.2.0.5-0001.patch,
+ -bigdft-1.6_pre0.ebuild, -files/bigdft-1.6-tuto-bigdft.pc.patch,
+ -files/bigdft-1.6-tuto-libxc_dir_include.patch:
+ Clean-up.
+
+*bigdft-1.6_pre1 (22 Mar 2012)
+*bigdft-1.6_pre0 (22 Mar 2012)
+
+ 22 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild, +bigdft-1.6_pre0.ebuild,
+ +bigdft-1.6_pre1.ebuild, bigdft-1.6.0.ebuild,
+ +files/bigdft-1.6.0-libxc_dir_include.patch,
+ +files/bigdft-1.6-tuto.1-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto.1-libxc_dir_include.patch,
+ +files/bigdft-1.6-tuto-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto-libxc_dir_include.patch:
+ Old versions used by old versions of abinit ressurected. May be removed
+ forever if nobody complains about the latest abinit. 1.6.0 corrected,
+ 1.6_pre0 and 1.6_pre1 added; 1.6_pre1 is used by sci-physics/abinit-6.12.1.
+
+*bigdft-1.6.0 (18 Feb 2012)
+
+ 18 Feb 2012; Justin Lecher <jlec@gentoo.org> -bigdft-1.2.0.2.ebuild,
+ -bigdft-1.2.0.5.ebuild, +bigdft-1.6.0.ebuild, metadata.xml:
+ Move to EAPI=4 and autotools-util.eclass
+
+*bigdft-1.2.0.5 (14 Dec 2011)
+
+ 14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+ bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild,
+ +files/bigdft-1.2.0.5-0001.patch:
+ Version bump to 1.2.0.5 for sci-physics/abinit-6.10.3; still not much
+ progress towards the current version (1.5.2 and 1.6-tuto)
+
+ 11 Jul 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+ bigdft-1.2.0.2.ebuild:
+ The MPI support, broken by fortran-2.eclass usage, made work again.
+
+ 24 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild:
+ Streamlined fortran-2 eclass usage
+
+ 21 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild,
+ +metadata.xml:
+ Added fortran-2.eclass support
+
+*bigdft-1.2.0.2 (17 Jan 2011)
+
+ 17 Jan 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.2.0.2.ebuild, +files/bigdft-1.2.0.2-0001.patch,
+ +files/bigdft-1.2.0.2-0002.patch, +files/bigdft-1.2.0.2-0003.patch,
+ +files/bigdft-1.2.0.2-0004.patch, +files/bigdft-1.2.0.2-testH.patch:
+ A bigDFT ebuild for sci-physics/abinit; not the latest version but the abinit
+ compatible one.
+
diff --git a/sci-physics/bigdft/bigdft-1.7_pre24.ebuild b/sci-physics/bigdft/bigdft-1.7_pre24.ebuild
new file mode 100644
index 0000000..d74906a
--- /dev/null
+++ b/sci-physics/bigdft/bigdft-1.7_pre24.ebuild
@@ -0,0 +1,140 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
+
+inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
+
+REAL_PV="${PV/_pre/-dev.}"
+
+DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
+HOMEPAGE="http://bigdft.org/"
+SRC_URI="http://launchpad.net/${PN}/master/${REAL_PV}/+download/${PN}-${REAL_PV}.tar.gz"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86 ~amd64-linux"
+IUSE="cuda doc etsf_io mpi netcdf openmp opencl test"
+
+RDEPEND="
+ >=sci-libs/libxc-1.0[fortran]
+ virtual/blas
+ virtual/fortran
+ virtual/lapack
+ dev-libs/libyaml
+ mpi? ( virtual/mpi )
+ cuda? ( dev-util/nvidia-cuda-sdk )
+ opencl? ( virtual/opencl )
+ etsf_io? ( sci-libs/etsf_io )
+ netcdf? ( || (
+ sci-libs/netcdf[fortran]
+ sci-libs/netcdf-fortran
+ )
+ )"
+DEPEND="${RDEPEND}
+ virtual/pkgconfig
+ >=sys-devel/autoconf-2.59
+ doc? ( virtual/latex-base )
+ ${PYTHON_DEPS}
+ dev-python/pyyaml[libyaml]
+ app-arch/tar
+ app-arch/gzip"
+
+S="${WORKDIR}/${PN}-${REAL_PV}"
+
+DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ else
+ tc-export FC F77 CC
+ fi
+
+ fortran-2_pkg_setup
+ if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then
+ die "Please select an openmp capable compiler like gcc[openmp]"
+ fi
+ python-any-r1_pkg_setup
+}
+
+src_prepare() {
+ epatch \
+ "${FILESDIR}"/"${PN}-${REAL_PV}"-nolib_mods.patch
+
+ eautoreconf
+}
+
+src_configure() {
+ local openmp=""
+ use openmp && openmp="-fopenmp"
+ local modules="${EPREFIX}/usr/include"
+ local netcdff_libs="-lnetcdff"
+ filter-flags '-m*' '-O*' "-pipe"
+ local nvcflags="${CFLAGS}"
+ _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
+ local myeconfargs=(
+ $(use_enable mpi)
+ --enable-optimised-convolution
+ --enable-pseudo
+ --enable-libbigdft
+ --enable-binaries
+ --disable-minima-hopping
+ --disable-internal-libyaml
+ --enable-internal-libabinit
+ --with-moduledir="${modules}"
+ --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
+ $($(tc-getPKG_CONFIG) --libs-only-l blas)"
+ --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
+ $($(tc-getPKG_CONFIG) --libs-only-L blas)"
+ --with-libxc="yes"
+ --disable-internal-libxc
+ $(use_enable cuda cuda-gpu)
+ $(use_with cuda cuda-path /opt/cuda)
+ $(use_with cuda nvcc-flags "${nvcflags}")
+ $(use_enable opencl)
+ $(use_with etsf_io etsf-io)
+ "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
+ PKG_CONFIG="$(tc-getPKG_CONFIG)"
+ FCFLAGS="${FCFLAGS} ${openmp} -I${modules}"
+ LD="$(tc-getLD)"
+ CPP="$(tc-getCPP)"
+ )
+ autotools-utils_src_configure
+}
+
+src_compile() {
+ #autotools-utils_src_compile() expanded
+ _check_build_dir
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ emake -j1
+ sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
+ popd > /dev/null
+
+ #autotools-utils_src_compile
+ use doc && autotools-utils_src_compile doc
+}
+
+src_test() {
+ if use test; then
+ #autotools-utils_src_test() expanded
+ _check_build_dir
+ pushd "${BUILD_DIR}" > /dev/null || die
+ # Run default src_test as defined in ebuild.sh
+ cd tests
+ emake -j1 check
+ popd > /dev/null
+ fi
+}
+
+src_install() {
+ autotools-utils_src_install HAVE_LIBXC=1
+}
diff --git a/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch b/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch
new file mode 100644
index 0000000..de3555b
--- /dev/null
+++ b/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch
@@ -0,0 +1,25 @@
+diff -Naurp bigdft-1.7-dev.24.orig/src/Makefile.am bigdft-1.7-dev.24/src/Makefile.am
+--- bigdft-1.7-dev.24.orig/src/Makefile.am 2013-03-12 12:56:53.000000000 +0000
++++ bigdft-1.7-dev.24/src/Makefile.am 2013-04-10 09:29:31.073319847 +0000
+@@ -56,6 +56,9 @@ bigdft_library_rpath =
+ endif
+ if BUILD_LIB_BIGDFT
+ lib_bigdft = libbigdft.a libdft_common.a
++else
++lib_bigdft =
++endif
+ PS_SOURCES = PSolver/Build_Kernel.f90 \
+ PSolver/xcenergy.f90 \
+ PSolver/3Dgradient.f90 \
+@@ -64,11 +67,6 @@ PS_SOURCES = PSolver/Build_Kernel.f90 \
+ PSolver/wofz.f90 \
+ lib/fft/fft3d.f90
+ PS_MODULES = PSolver/Poisson_Solver.f90
+-else
+-lib_bigdft =
+-PS_SOURCES =
+-PS_MODULES =
+-endif
+ if BUILD_BINARIES
+ binaries_sources = bigdft memguess splsad NEB frequencies MDanalysis $(minima_hopping_sources) bart abscalc BigDFT2Wannier WaCo NEB_images
+ local_binaries = test_forces
^ permalink raw reply related [flat|nested] 5+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/bigdft/, sci-physics/bigdft/files/
@ 2013-06-18 9:07 Justin Lecher
0 siblings, 0 replies; 5+ messages in thread
From: Justin Lecher @ 2013-06-18 9:07 UTC (permalink / raw
To: gentoo-commits
commit: 51205d796f2e20126d6eac2613c998becddc813f
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Mon Jun 17 12:51:05 2013 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Tue Jun 18 09:05:22 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=51205d79
Version of bigdft bumped to 1.7_pre24, moved from sci-libs to sci-physics. No longer used as a library by sci-physics/abinit. Usage of LIBDIR/finclude abandoned in favour of /usr/include, as used upstream.
---
sci-physics/bigdft/ChangeLog | 147 +++++++++++++++++++++
sci-physics/bigdft/bigdft-1.7_pre24.ebuild | 140 ++++++++++++++++++++
.../files/bigdft-1.7-dev.24-nolib_mods.patch | 25 ++++
3 files changed, 312 insertions(+)
diff --git a/sci-physics/bigdft/ChangeLog b/sci-physics/bigdft/ChangeLog
new file mode 100644
index 0000000..0c32817
--- /dev/null
+++ b/sci-physics/bigdft/ChangeLog
@@ -0,0 +1,147 @@
+# ChangeLog for sci-physics/bigdft
+# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*bigdft-1.7_pre24 (17 Jun 2013)
+
+ 17 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.7_pre24.ebuild, +files/bigdft-1.7-dev.24-nolib_mods.patch:
+ Version bumped to 1.7_pre24. Moved from sci-libs to sci-physics, no longer
+ used as a library by sci-physics/abinit. Usage of LIBDIR/finclude abandoned
+ in favour of /usr/include, as used upstream.
+
+ 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
+ Fix issue 52
+
+ 03 Mar 2013; Justin Lecher <jlec@gentoo.org> bigdft-1.7_pre12.ebuild:
+ Fix issue 52
+
+ 22 Feb 2013; Justin Lecher <jlec@gentoo.org> -bigdft-1.6_pre1-r4.ebuild,
+ bigdft-1.6.0-r2.ebuild, bigdft-1.7_pre12.ebuild, metadata.xml:
+ Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
+ drop old
+
+ 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ bigdft-1.7_pre12.ebuild:
+ The setup of python for the compilation of the GPU support in
+ bigdft-1.7_pre12 improved.
+
+ 20 Feb 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-GPUlink.patch:
+ Compilation of GPU support in bigdft-1.7_pre12 improved. Yet to be tested.
+
+*bigdft-1.7_pre12 (17 Jan 2013)
+
+ 17 Jan 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.7_pre12.ebuild, +files/bigdft-1.7-dev.12-libxc_dir_include.patch,
+ +files/bigdft-1.7-dev.12-nolib_mods.patch,
+ +files/bigdft-1.7-dev.12-tests.tar.bz2:
+ New version 1.7-dev.12 (1.7_pre12) from the Abinit site added; used by
+ sci-physics/abinit-7.0.4 but apparently segfaults it.
+
+*bigdft-1.6_pre1-r4 (01 Sep 2012)
+
+ 01 Sep 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1-r3.ebuild, +bigdft-1.6_pre1-r4.ebuild,
+ -files/bigdft-1.6-tuto.1-GPUlibs.patch,
+ +files/bigdft-1.6-tuto.1-GPUlibs-1.patch,
+ -files/bigdft-1.6-tuto.1-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto.1-bigdft.pc-1.patch:
+ Patches to install GPU support corrected not to break linking against the
+ compiled libraries
+
+ 10 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ files/bigdft-1.6-tuto.1-GPUlibs.patch:
+ bigdft-1.6-tuto.1-GPUlibs.patch updated not to forget the pkg-config file
+
+*bigdft-1.6_pre1-r3 (04 Jul 2012)
+
+ 04 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1-r2.ebuild, +bigdft-1.6_pre1-r3.ebuild,
+ +files/bigdft-1.6-tuto.1-GPUlibs.patch,
+ +files/bigdft-1.6-tuto.1-gcc-4.6.patch:
+ bigdft-1.6_pre1 from -r2 to -r3: patched to install necessary libraries for
+ GPU support and to compile with gcc-4.6
+
+ 22 Jun 2012; Alexey Shvetsov <alexxy@gentoo.org> bigdft-1.6.0-r2.ebuild,
+ bigdft-1.6_pre1-r2.ebuild:
+ [sci-libs/bigdft] add ~amd64-linux
+
+*bigdft-1.6.0-r2 (19 Jun 2012)
+*bigdft-1.6_pre1-r2 (19 Jun 2012)
+
+ 19 Jun 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1-r1.ebuild, +bigdft-1.6_pre1-r2.ebuild,
+ -bigdft-1.6.0-r1.ebuild, +bigdft-1.6.0-r2.ebuild:
+ Reflect the split of the fortran interface out of sci-libs/netcdf
+
+ 22 May 2012; Justin Lecher <jlec@gentoo.org> bigdft-1.6_pre1-r1.ebuild,
+ bigdft-1.6.0-r1.ebuild:
+ Add missing eutils.eclass, bump to EAPI=4, remove unnecessary bits
+
+*bigdft-1.6.0-r1 (15 May 2012)
+*bigdft-1.6_pre1-r1 (15 May 2012)
+
+ 15 May 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.6_pre1.ebuild, +bigdft-1.6_pre1-r1.ebuild, -bigdft-1.6.0.ebuild,
+ +bigdft-1.6.0-r1.ebuild:
+ pkg-config file corrected
+
+ 30 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.2.0.2.ebuild, -files/bigdft-1.2.0.2-0001.patch,
+ -files/bigdft-1.2.0.2-0002.patch, -files/bigdft-1.2.0.2-0003.patch,
+ -files/bigdft-1.2.0.2-0004.patch, -files/bigdft-1.2.0.2-testH.patch,
+ -bigdft-1.2.0.5.ebuild, -files/bigdft-1.2.0.5-0001.patch,
+ -bigdft-1.6_pre0.ebuild, -files/bigdft-1.6-tuto-bigdft.pc.patch,
+ -files/bigdft-1.6-tuto-libxc_dir_include.patch:
+ Clean-up.
+
+*bigdft-1.6_pre1 (22 Mar 2012)
+*bigdft-1.6_pre0 (22 Mar 2012)
+
+ 22 Mar 2012; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild, +bigdft-1.6_pre0.ebuild,
+ +bigdft-1.6_pre1.ebuild, bigdft-1.6.0.ebuild,
+ +files/bigdft-1.6.0-libxc_dir_include.patch,
+ +files/bigdft-1.6-tuto.1-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto.1-libxc_dir_include.patch,
+ +files/bigdft-1.6-tuto-bigdft.pc.patch,
+ +files/bigdft-1.6-tuto-libxc_dir_include.patch:
+ Old versions used by old versions of abinit ressurected. May be removed
+ forever if nobody complains about the latest abinit. 1.6.0 corrected,
+ 1.6_pre0 and 1.6_pre1 added; 1.6_pre1 is used by sci-physics/abinit-6.12.1.
+
+*bigdft-1.6.0 (18 Feb 2012)
+
+ 18 Feb 2012; Justin Lecher <jlec@gentoo.org> -bigdft-1.2.0.2.ebuild,
+ -bigdft-1.2.0.5.ebuild, +bigdft-1.6.0.ebuild, metadata.xml:
+ Move to EAPI=4 and autotools-util.eclass
+
+*bigdft-1.2.0.5 (14 Dec 2011)
+
+ 14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+ bigdft-1.2.0.2.ebuild, +bigdft-1.2.0.5.ebuild,
+ +files/bigdft-1.2.0.5-0001.patch:
+ Version bump to 1.2.0.5 for sci-physics/abinit-6.10.3; still not much
+ progress towards the current version (1.5.2 and 1.6-tuto)
+
+ 11 Jul 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+ bigdft-1.2.0.2.ebuild:
+ The MPI support, broken by fortran-2.eclass usage, made work again.
+
+ 24 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild:
+ Streamlined fortran-2 eclass usage
+
+ 21 Jun 2011; Justin Lecher <jlec@gentoo.org> bigdft-1.2.0.2.ebuild,
+ +metadata.xml:
+ Added fortran-2.eclass support
+
+*bigdft-1.2.0.2 (17 Jan 2011)
+
+ 17 Jan 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
+ +bigdft-1.2.0.2.ebuild, +files/bigdft-1.2.0.2-0001.patch,
+ +files/bigdft-1.2.0.2-0002.patch, +files/bigdft-1.2.0.2-0003.patch,
+ +files/bigdft-1.2.0.2-0004.patch, +files/bigdft-1.2.0.2-testH.patch:
+ A bigDFT ebuild for sci-physics/abinit; not the latest version but the abinit
+ compatible one.
+
diff --git a/sci-physics/bigdft/bigdft-1.7_pre24.ebuild b/sci-physics/bigdft/bigdft-1.7_pre24.ebuild
new file mode 100644
index 0000000..d74906a
--- /dev/null
+++ b/sci-physics/bigdft/bigdft-1.7_pre24.ebuild
@@ -0,0 +1,140 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
+
+inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
+
+REAL_PV="${PV/_pre/-dev.}"
+
+DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
+HOMEPAGE="http://bigdft.org/"
+SRC_URI="http://launchpad.net/${PN}/master/${REAL_PV}/+download/${PN}-${REAL_PV}.tar.gz"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86 ~amd64-linux"
+IUSE="cuda doc etsf_io mpi netcdf openmp opencl test"
+
+RDEPEND="
+ >=sci-libs/libxc-1.0[fortran]
+ virtual/blas
+ virtual/fortran
+ virtual/lapack
+ dev-libs/libyaml
+ mpi? ( virtual/mpi )
+ cuda? ( dev-util/nvidia-cuda-sdk )
+ opencl? ( virtual/opencl )
+ etsf_io? ( sci-libs/etsf_io )
+ netcdf? ( || (
+ sci-libs/netcdf[fortran]
+ sci-libs/netcdf-fortran
+ )
+ )"
+DEPEND="${RDEPEND}
+ virtual/pkgconfig
+ >=sys-devel/autoconf-2.59
+ doc? ( virtual/latex-base )
+ ${PYTHON_DEPS}
+ dev-python/pyyaml[libyaml]
+ app-arch/tar
+ app-arch/gzip"
+
+S="${WORKDIR}/${PN}-${REAL_PV}"
+
+DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ else
+ tc-export FC F77 CC
+ fi
+
+ fortran-2_pkg_setup
+ if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then
+ die "Please select an openmp capable compiler like gcc[openmp]"
+ fi
+ python-any-r1_pkg_setup
+}
+
+src_prepare() {
+ epatch \
+ "${FILESDIR}"/"${PN}-${REAL_PV}"-nolib_mods.patch
+
+ eautoreconf
+}
+
+src_configure() {
+ local openmp=""
+ use openmp && openmp="-fopenmp"
+ local modules="${EPREFIX}/usr/include"
+ local netcdff_libs="-lnetcdff"
+ filter-flags '-m*' '-O*' "-pipe"
+ local nvcflags="${CFLAGS}"
+ _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
+ local myeconfargs=(
+ $(use_enable mpi)
+ --enable-optimised-convolution
+ --enable-pseudo
+ --enable-libbigdft
+ --enable-binaries
+ --disable-minima-hopping
+ --disable-internal-libyaml
+ --enable-internal-libabinit
+ --with-moduledir="${modules}"
+ --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
+ $($(tc-getPKG_CONFIG) --libs-only-l blas)"
+ --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
+ $($(tc-getPKG_CONFIG) --libs-only-L blas)"
+ --with-libxc="yes"
+ --disable-internal-libxc
+ $(use_enable cuda cuda-gpu)
+ $(use_with cuda cuda-path /opt/cuda)
+ $(use_with cuda nvcc-flags "${nvcflags}")
+ $(use_enable opencl)
+ $(use_with etsf_io etsf-io)
+ "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
+ PKG_CONFIG="$(tc-getPKG_CONFIG)"
+ FCFLAGS="${FCFLAGS} ${openmp} -I${modules}"
+ LD="$(tc-getLD)"
+ CPP="$(tc-getCPP)"
+ )
+ autotools-utils_src_configure
+}
+
+src_compile() {
+ #autotools-utils_src_compile() expanded
+ _check_build_dir
+ pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
+ emake -j1
+ sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
+ popd > /dev/null
+
+ #autotools-utils_src_compile
+ use doc && autotools-utils_src_compile doc
+}
+
+src_test() {
+ if use test; then
+ #autotools-utils_src_test() expanded
+ _check_build_dir
+ pushd "${BUILD_DIR}" > /dev/null || die
+ # Run default src_test as defined in ebuild.sh
+ cd tests
+ emake -j1 check
+ popd > /dev/null
+ fi
+}
+
+src_install() {
+ autotools-utils_src_install HAVE_LIBXC=1
+}
diff --git a/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch b/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch
new file mode 100644
index 0000000..de3555b
--- /dev/null
+++ b/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch
@@ -0,0 +1,25 @@
+diff -Naurp bigdft-1.7-dev.24.orig/src/Makefile.am bigdft-1.7-dev.24/src/Makefile.am
+--- bigdft-1.7-dev.24.orig/src/Makefile.am 2013-03-12 12:56:53.000000000 +0000
++++ bigdft-1.7-dev.24/src/Makefile.am 2013-04-10 09:29:31.073319847 +0000
+@@ -56,6 +56,9 @@ bigdft_library_rpath =
+ endif
+ if BUILD_LIB_BIGDFT
+ lib_bigdft = libbigdft.a libdft_common.a
++else
++lib_bigdft =
++endif
+ PS_SOURCES = PSolver/Build_Kernel.f90 \
+ PSolver/xcenergy.f90 \
+ PSolver/3Dgradient.f90 \
+@@ -64,11 +67,6 @@ PS_SOURCES = PSolver/Build_Kernel.f90 \
+ PSolver/wofz.f90 \
+ lib/fft/fft3d.f90
+ PS_MODULES = PSolver/Poisson_Solver.f90
+-else
+-lib_bigdft =
+-PS_SOURCES =
+-PS_MODULES =
+-endif
+ if BUILD_BINARIES
+ binaries_sources = bigdft memguess splsad NEB frequencies MDanalysis $(minima_hopping_sources) bart abscalc BigDFT2Wannier WaCo NEB_images
+ local_binaries = test_forces
^ permalink raw reply related [flat|nested] 5+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/bigdft/, sci-physics/bigdft/files/
@ 2014-09-05 13:09 Honza Macháček
0 siblings, 0 replies; 5+ messages in thread
From: Honza Macháček @ 2014-09-05 13:09 UTC (permalink / raw
To: gentoo-commits
commit: fba081143ca9e86c13f5cfb561d4b6a9fd6e9d8b
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Fri Sep 5 13:06:33 2014 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Fri Sep 5 13:06:33 2014 +0000
URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=fba08114
sci-physics/bigdft bumped to 1.7.5, after a long pause.
Package-Manager: portage-2.2.8-r1
---
sci-physics/bigdft/ChangeLog | 11 ++-
...bigdft-1.7_pre24.ebuild => bigdft-1.7.5.ebuild} | 77 +++++++++++----
.../files/bigdft-1.7-dev.24-nolib_mods.patch | 25 -----
.../bigdft/files/bigdft-1.7.5-dynamic_memory.patch | 106 +++++++++++++++++++++
.../bigdft/files/bigdft-1.7.5-pkgconfig.patch | 10 ++
sci-physics/bigdft/metadata.xml | 30 ++++++
6 files changed, 213 insertions(+), 46 deletions(-)
diff --git a/sci-physics/bigdft/ChangeLog b/sci-physics/bigdft/ChangeLog
index 3a27413..a0d1fa4 100644
--- a/sci-physics/bigdft/ChangeLog
+++ b/sci-physics/bigdft/ChangeLog
@@ -1,7 +1,16 @@
# ChangeLog for sci-physics/bigdft
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*bigdft-1.7.5 (05 Sep 2014)
+
+ 05 Sep 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -bigdft-1.7_pre24.ebuild, +bigdft-1.7.5.ebuild,
+ +files/bigdft-1.7.5-dynamic_memory.patch,
+ +files/bigdft-1.7.5-pkgconfig.patch,
+ -files/bigdft-1.7-dev.24-nolib_mods.patch, +metadata.xml:
+ Version bump, after a long pause.
+
19 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
bigdft-1.7_pre24.ebuild:
Filter LDFLAGS for cuda use not to break nvcc.
diff --git a/sci-physics/bigdft/bigdft-1.7_pre24.ebuild b/sci-physics/bigdft/bigdft-1.7.5.ebuild
similarity index 62%
rename from sci-physics/bigdft/bigdft-1.7_pre24.ebuild
rename to sci-physics/bigdft/bigdft-1.7.5.ebuild
index 2b0e95e..6782e66 100644
--- a/sci-physics/bigdft/bigdft-1.7_pre24.ebuild
+++ b/sci-physics/bigdft/bigdft-1.7.5.ebuild
@@ -8,16 +8,15 @@ PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
-REAL_PV="${PV/_pre/-dev.}"
DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
HOMEPAGE="http://bigdft.org/"
-SRC_URI="http://launchpad.net/${PN}/master/${REAL_PV}/+download/${PN}-${REAL_PV}.tar.gz"
+SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.xz"
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64 ~x86 ~amd64-linux"
-IUSE="cuda doc etsf_io mpi netcdf openmp opencl test"
+IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test"
RDEPEND="
>=sci-libs/libxc-1.2.0-r1[fortran]
@@ -28,12 +27,14 @@ RDEPEND="
mpi? ( virtual/mpi )
cuda? ( dev-util/nvidia-cuda-sdk )
opencl? ( virtual/opencl )
- etsf_io? ( sci-libs/etsf_io )
+ glib? ( >=dev-libs/glib-2.22 )
+ etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 )
netcdf? ( || (
sci-libs/netcdf[fortran]
sci-libs/netcdf-fortran
)
- )"
+ )
+ scalapack? ( virtual/scalapack )"
DEPEND="${RDEPEND}
virtual/pkgconfig
>=sys-devel/autoconf-2.59
@@ -44,8 +45,6 @@ DEPEND="${RDEPEND}
app-arch/tar
app-arch/gzip"
-S="${WORKDIR}/${PN}-${REAL_PV}"
-
DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
FORTRAN_STANDARD=90
@@ -56,47 +55,70 @@ pkg_setup() {
export FC="mpif90"
export F77="mpif77"
export CC="mpicc"
+ export CXX="mpic++"
else
- tc-export FC F77 CC
+ tc-export FC F77 CC CXX
fi
+ use openmp && FORTRAN_NEED_OPENMP=1
+
fortran-2_pkg_setup
- if use openmp && [[ $(tc-getCC)$ == *gcc* ]] && ! tc-has-openmp; then
- die "Please select an openmp capable compiler like gcc[openmp]"
+
+ if use openmp; then
+ # based on _fortran-has-openmp() of fortran-2.eclass
+ local openmp=""
+ local fcode=ebuild-openmp-flags.f
+ local _fc=$(tc-getFC)
+
+ pushd "${T}"
+ cat <<- EOF > "${fcode}"
+ 1 call omp_get_num_threads
+ 2 end
+ EOF
+
+ for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
+ "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
+ done
+
+ rm -f "${fcode}.*"
+ popd
+
+ append-flags "${openmp}"
fi
+
python-any-r1_pkg_setup
}
src_prepare() {
epatch \
- "${FILESDIR}"/"${PN}-${REAL_PV}"-nolib_mods.patch
+ "${FILESDIR}"/"${P}"-pkgconfig.patch \
+ "${FILESDIR}"/"${P}"-dynamic_memory.patch
eautoreconf
}
src_configure() {
- local openmp=""
- use openmp && openmp="-fopenmp"
local modules="${EPREFIX}/usr/include"
local netcdff_libs="-lnetcdff"
filter-flags '-m*' '-O*' "-pipe"
local nvcflags="${CFLAGS}"
_filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*"
+ local mylapack="lapack"
+ use scalapack && mylapack="scalapack"
local myeconfargs=(
$(use_enable mpi)
--enable-optimised-convolution
--enable-pseudo
--enable-libbigdft
--enable-binaries
+ --disable-bindings
--disable-minima-hopping
--disable-internal-libyaml
--enable-internal-libabinit
--with-moduledir="${modules}"
- --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-l blas)"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L lapack) \
- $($(tc-getPKG_CONFIG) --libs-only-L blas)"
+ --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l "${mylapack}")"
+ --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")"
--with-libxc="yes"
--disable-internal-libxc
$(use_enable cuda cuda-gpu)
@@ -105,8 +127,13 @@ src_configure() {
$(use_enable opencl)
$(use_with etsf_io etsf-io)
"$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
+ $(use_with glib gobject)
+ $(use_with scalapack)
+ $(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)")
+ $(use_with scalapack blacs)
+ $(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)")
PKG_CONFIG="$(tc-getPKG_CONFIG)"
- FCFLAGS="${FCFLAGS} ${openmp} -I${modules}"
+ FCFLAGS="${FCFLAGS} -I${modules}"
LD="$(tc-getLD)"
CPP="$(tc-getCPP)"
)
@@ -122,7 +149,10 @@ src_compile() {
popd > /dev/null
#autotools-utils_src_compile
- use doc && autotools-utils_src_compile doc
+ if use doc; then
+ VARTEXFONTS="${T}/fonts"
+ autotools-utils_src_compile doc
+ fi
}
src_test() {
@@ -138,5 +168,12 @@ src_test() {
}
src_install() {
- autotools-utils_src_install HAVE_LIBXC=1
+ autotools-utils_src_install
+ if use test; then
+ _check_build_dir
+ pushd "${BUILD_DIR}" > /dev/null || die
+ insinto /usr/share/"${P}"
+ doins -r tests
+ popd > /dev/null
+ fi
}
diff --git a/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch b/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch
deleted file mode 100644
index de3555b..0000000
--- a/sci-physics/bigdft/files/bigdft-1.7-dev.24-nolib_mods.patch
+++ /dev/null
@@ -1,25 +0,0 @@
-diff -Naurp bigdft-1.7-dev.24.orig/src/Makefile.am bigdft-1.7-dev.24/src/Makefile.am
---- bigdft-1.7-dev.24.orig/src/Makefile.am 2013-03-12 12:56:53.000000000 +0000
-+++ bigdft-1.7-dev.24/src/Makefile.am 2013-04-10 09:29:31.073319847 +0000
-@@ -56,6 +56,9 @@ bigdft_library_rpath =
- endif
- if BUILD_LIB_BIGDFT
- lib_bigdft = libbigdft.a libdft_common.a
-+else
-+lib_bigdft =
-+endif
- PS_SOURCES = PSolver/Build_Kernel.f90 \
- PSolver/xcenergy.f90 \
- PSolver/3Dgradient.f90 \
-@@ -64,11 +67,6 @@ PS_SOURCES = PSolver/Build_Kernel.f90 \
- PSolver/wofz.f90 \
- lib/fft/fft3d.f90
- PS_MODULES = PSolver/Poisson_Solver.f90
--else
--lib_bigdft =
--PS_SOURCES =
--PS_MODULES =
--endif
- if BUILD_BINARIES
- binaries_sources = bigdft memguess splsad NEB frequencies MDanalysis $(minima_hopping_sources) bart abscalc BigDFT2Wannier WaCo NEB_images
- local_binaries = test_forces
diff --git a/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch b/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch
new file mode 100644
index 0000000..7271223
--- /dev/null
+++ b/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch
@@ -0,0 +1,106 @@
+diff -Naurp bigdft-1.7.5_orig/src/wavelib/i-o-etsf.f90 bigdft-1.7.5/src/wavelib/i-o-etsf.f90
+--- bigdft-1.7.5_orig/src/wavelib/i-o-etsf.f90 2014-07-09 12:56:18.000000000 +0000
++++ bigdft-1.7.5/src/wavelib/i-o-etsf.f90 2014-09-04 07:05:36.256646737 +0000
+@@ -178,6 +178,7 @@ module internal_etsf
+ subroutine etsf_gcoordToLocreg(n1, n2, n3, nvctr_c, nvctr, gcoord, lr)
+ use module_defs
+ use module_types
++ use dynamic_memory
+
+ implicit none
+
+@@ -401,6 +402,7 @@ subroutine read_waves_from_list_etsf(ipr
+ & wfd,psi,norb,nspinor,iorbparr,isorb,eval)
+ use module_base
+ use module_types
++ use dynamic_memory
+ use etsf_io_low_level
+ use etsf_io
+ use internal_etsf
+@@ -744,11 +746,18 @@ subroutine read_waves_etsf(iproc,filenam
+ character(len = *), intent(in) :: filename
+ ! Local variables
+ integer :: i
++ real(wp), dimension(:), allocatable :: eval
++
++ eval = f_malloc(size(orbs%eval),id='eval')
++ eval = orbs%eval
+
+ i = 0
+ call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
+ & wfd,psi,orbs%norbp,orbs%nspinor,(/ (i, i=1, orbs%norbp*orbs%nspinor) /), &
+- & orbs%isorb,orbs%eval(orbs%isorb + 1))
++ & orbs%isorb,eval(orbs%isorb + 1))
++
++ orbs%eval = eval
++ call f_free(eval)
+ END SUBROUTINE read_waves_etsf
+
+ subroutine read_one_wave_etsf(iproc,filename,iorbp,isorb,nspinor,n1,n2,n3,&
+@@ -765,14 +774,16 @@ subroutine read_one_wave_etsf(iproc,file
+ real(gp), dimension(3,at%astruct%nat), intent(out) :: rxyz_old
+ real(wp), dimension(wfd%nvctr_c+7*wfd%nvctr_f,nspinor), intent(out) :: psi
+ character(len = *), intent(in) :: filename
++ real(wp), dimension(1) :: eval1
+
+ if (nspinor == 1) then
+ call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
+- & wfd,psi,1,nspinor,(/ iorbp /),isorb,eval)
++ & wfd,psi,1,nspinor,(/ iorbp /),isorb,eval1)
+ else
+ call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
+- & wfd,psi,1,nspinor,(/ 2 * iorbp - 1, 2 * iorbp /),isorb,eval)
++ & wfd,psi,1,nspinor,(/ 2 * iorbp - 1, 2 * iorbp /),isorb,eval1)
+ end if
++ eval = eval1(1)
+ END SUBROUTINE read_one_wave_etsf
+
+ subroutine write_psi_compress_etsf(ncid, iorbp, orbs, nvctr, wfd, psi)
+@@ -1062,7 +1073,7 @@ subroutine write_waves_etsf(iproc,filena
+ end do
+ znucl = f_malloc(at%astruct%ntypes,id='znucl')
+ znucl = real(at%nzatom)
+- spnames = f_malloc(at%astruct%ntypes,id='spnames')
++ spnames = f_malloc_str(etsf_chemlen,at%astruct%ntypes,id='spnames')
+ do iat = 1, at%astruct%ntypes, 1
+ !call nzsymbol(at%nzatom(iat), spnames(iat))
+ call atomic_info(at%nzatom(iat),at%nelpsp(iat),symbol=spnames(iat))
+@@ -1080,7 +1091,7 @@ subroutine write_waves_etsf(iproc,filena
+ if (.not. lstat) call etsf_error(error)
+ call f_free(xred)
+ call f_free(znucl)
+- call f_free(spnames)
++ call f_free_str(etsf_chemlen,spnames)
+ ! The eigenvalues & occupation.
+ if (dims%number_of_spins == 1) then
+ elec%eigenvalues%data1D => orbs%eval
+@@ -1138,6 +1149,8 @@ subroutine write_waves_etsf(iproc,filena
+ END SUBROUTINE etsf_write_global
+
+ subroutine build_grid(n1,n2,n3,nvctr, gcoord, wfd)
++ use dynamic_memory
++
+ integer, intent(in) :: n1, n2, n3
+ type(wavefunctions_descriptors), intent(in) :: wfd
+ integer, intent(out) :: nvctr(wfd%nvctr_c)
+diff -Naurp bigdft-1.7.5_orig/src/wavelib/plotting-etsf.f90 bigdft-1.7.5/src/wavelib/plotting-etsf.f90
+--- bigdft-1.7.5_orig/src/wavelib/plotting-etsf.f90 2014-06-05 14:07:35.000000000 +0000
++++ bigdft-1.7.5/src/wavelib/plotting-etsf.f90 2014-09-04 07:04:42.335813661 +0000
+@@ -141,7 +141,7 @@ subroutine write_etsf_density(filename,m
+ end do
+ znucl = f_malloc(at%astruct%ntypes,id='znucl')
+ znucl = real(at%nzatom)
+- spnames = f_malloc(at%astruct%ntypes,id='spnames')
++ spnames = f_malloc_str(etsf_chemlen,at%astruct%ntypes,id='spnames')
+ do iat = 1, at%astruct%ntypes, 1
+ !call nzsymbol(at%nzatom(iat), spnames(iat))
+ call atomic_info(at%nzatom(iat),at%nelpsp(iat),symbol=spnames(iat))
+@@ -159,7 +159,7 @@ subroutine write_etsf_density(filename,m
+ end if
+ call f_free(xred)
+ call f_free(znucl)
+- call f_free(spnames)
++ call f_free_str(etsf_chemlen,spnames)
+
+ ! We switch to write mode.
+ call etsf_io_low_set_write_mode(ncid, lstat, error_data = error)
diff --git a/sci-physics/bigdft/files/bigdft-1.7.5-pkgconfig.patch b/sci-physics/bigdft/files/bigdft-1.7.5-pkgconfig.patch
new file mode 100644
index 0000000..fdf5937
--- /dev/null
+++ b/sci-physics/bigdft/files/bigdft-1.7.5-pkgconfig.patch
@@ -0,0 +1,10 @@
+diff -Naurp bigdft-1.7.1.orig/bigdft.pc.in bigdft-1.7.1/bigdft.pc.in
+--- bigdft-1.7.1.orig/bigdft.pc.in 2013-12-11 09:31:00.000000000 +0000
++++ bigdft-1.7.1/bigdft.pc.in 2014-01-27 10:17:14.314387505 +0000
+@@ -7,5 +7,5 @@ Name: libbigdft
+ Description: Library for DFT calculation over wavelets.
+ Requires:
+ Version: @VERSION@
+-Libs: -L${libdir} @LIBS_DEPENDENCIES@ @FCLIBS@
++Libs: -L${libdir} @LIBS_SHORT_DEPS@ @FCLIBS@
+ Cflags: -I${includedir}
diff --git a/sci-physics/bigdft/metadata.xml b/sci-physics/bigdft/metadata.xml
new file mode 100644
index 0000000..855d625
--- /dev/null
+++ b/sci-physics/bigdft/metadata.xml
@@ -0,0 +1,30 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+ <herd>sci-physics</herd>
+ <longdescription lang="en">
+BigDFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions.
+</longdescription>
+ <use>
+ <flag name="cuda">Enable support for nVidia CUDA GPU acceleration</flag>
+ </use>
+ <use>
+ <flag name="etsf_io">
+ Enable support for reading and writing the European Theoretical
+ Spectroscopy facility (ETSF) file format.
+ </flag>
+ </use>
+ <use>
+ <flag name="glib">
+ Compile with GLib Object System support
+ </flag>
+ </use>
+ <use>
+ <flag name="opencl">Enable support for OpenCL GPU acceleration</flag>
+ </use>
+ <use>
+ <flag name="scalapack">
+ Use ScaLAPACK, a subset of LAPACK routines redesigned for heterogenous computing
+ </flag>
+ </use>
+</pkgmetadata>
^ permalink raw reply related [flat|nested] 5+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/bigdft/, sci-physics/bigdft/files/
@ 2015-04-22 14:55 Honza Macháček
0 siblings, 0 replies; 5+ messages in thread
From: Honza Macháček @ 2015-04-22 14:55 UTC (permalink / raw
To: gentoo-commits
commit: 7e87dacc3564ab1b2f4747ad0bb061234727eef2
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Wed Apr 22 14:55:12 2015 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Wed Apr 22 14:55:12 2015 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=7e87dacc
Version bump to sci-physics/bigdft-1.7.6, added sci-physics/bigdft-1.7.1 for the use by sci-physics/abinit-7.10.4
Package-Manager: portage-2.2.18
sci-physics/bigdft/ChangeLog | 12 +++++++++++-
.../{bigdft-1.7.5.ebuild => bigdft-1.7.1.ebuild} | 20 +++++++-------------
.../{bigdft-1.7.5.ebuild => bigdft-1.7.6.ebuild} | 20 +++++++-------------
sci-physics/bigdft/files/bigdft-1.7.1-longline.patch | 14 ++++++++++++++
...-pkgconfig.patch => bigdft-1.7.1-pkgconfig.patch} | 2 +-
5 files changed, 40 insertions(+), 28 deletions(-)
diff --git a/sci-physics/bigdft/ChangeLog b/sci-physics/bigdft/ChangeLog
index 8e43d46..4d205e7 100644
--- a/sci-physics/bigdft/ChangeLog
+++ b/sci-physics/bigdft/ChangeLog
@@ -1,7 +1,17 @@
# ChangeLog for sci-physics/bigdft
-# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*bigdft-1.7.6 (22 Apr 2015)
+*bigdft-1.7.1 (22 Apr 2015)
+
+ 22 Apr 2015; Honza Macháček <Hloupy.Honza@centrum.cz> +bigdft-1.7.1.ebuild,
+ -bigdft-1.7.5.ebuild, +bigdft-1.7.6.ebuild,
+ +files/bigdft-1.7.1-longline.patch, +files/bigdft-1.7.1-pkgconfig.patch,
+ -files/bigdft-1.7.5-pkgconfig.patch:
+ Version bump to sci-physics/bigdft-1.7.6, added sci-physics/bigdft-1.7.1 for
+ the use by sci-physics/abinit-7.10.4
+
16 Sep 2014; Christoph Junghans <ottxor@gentoo.org> bigdft-1.7.5.ebuild:
remove blank line
diff --git a/sci-physics/bigdft/bigdft-1.7.5.ebuild b/sci-physics/bigdft/bigdft-1.7.1.ebuild
similarity index 91%
copy from sci-physics/bigdft/bigdft-1.7.5.ebuild
copy to sci-physics/bigdft/bigdft-1.7.1.ebuild
index 2a44d42..1871396 100644
--- a/sci-physics/bigdft/bigdft-1.7.5.ebuild
+++ b/sci-physics/bigdft/bigdft-1.7.1.ebuild
@@ -1,16 +1,16 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI=5
-PYTHON_COMPAT=( python2_7 )
+PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
HOMEPAGE="http://bigdft.org/"
-SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.xz"
+SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.bz2"
LICENSE="GPL-3"
SLOT="0"
@@ -18,7 +18,8 @@ KEYWORDS="~amd64 ~x86 ~amd64-linux"
IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test"
RDEPEND="
- >=sci-libs/libxc-1.2.0-r1[fortran]
+ ( >=sci-libs/libxc-1.2.0-r1[fortran]
+ <sci-libs/libxc-2.2 )
virtual/blas
virtual/fortran
virtual/lapack
@@ -27,7 +28,7 @@ RDEPEND="
cuda? ( dev-util/nvidia-cuda-sdk )
opencl? ( virtual/opencl )
glib? ( >=dev-libs/glib-2.22 )
- etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 )
+ etsf_io? ( >=sci-libs/etsf_io-1.0.4[pic] )
netcdf? ( || (
sci-libs/netcdf[fortran]
sci-libs/netcdf-fortran
@@ -91,7 +92,7 @@ pkg_setup() {
src_prepare() {
epatch \
"${FILESDIR}"/"${P}"-pkgconfig.patch \
- "${FILESDIR}"/"${P}"-dynamic_memory.patch
+ "${FILESDIR}"/"${P}"-longline.patch
eautoreconf
}
@@ -168,11 +169,4 @@ src_test() {
src_install() {
autotools-utils_src_install
- if use test; then
- _check_build_dir
- pushd "${BUILD_DIR}" > /dev/null || die
- insinto /usr/share/"${P}"
- doins -r tests
- popd > /dev/null
- fi
}
diff --git a/sci-physics/bigdft/bigdft-1.7.5.ebuild b/sci-physics/bigdft/bigdft-1.7.6.ebuild
similarity index 91%
rename from sci-physics/bigdft/bigdft-1.7.5.ebuild
rename to sci-physics/bigdft/bigdft-1.7.6.ebuild
index 2a44d42..85e9187 100644
--- a/sci-physics/bigdft/bigdft-1.7.5.ebuild
+++ b/sci-physics/bigdft/bigdft-1.7.6.ebuild
@@ -1,10 +1,10 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI=5
-PYTHON_COMPAT=( python2_7 )
+PYTHON_COMPAT=( python2_5 python2_6 python2_7 )
inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
@@ -18,7 +18,8 @@ KEYWORDS="~amd64 ~x86 ~amd64-linux"
IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test"
RDEPEND="
- >=sci-libs/libxc-1.2.0-r1[fortran]
+ ( >=sci-libs/libxc-2.0[fortran]
+ <sci-libs/libxc-2.2 )
virtual/blas
virtual/fortran
virtual/lapack
@@ -27,7 +28,7 @@ RDEPEND="
cuda? ( dev-util/nvidia-cuda-sdk )
opencl? ( virtual/opencl )
glib? ( >=dev-libs/glib-2.22 )
- etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 )
+ etsf_io? ( >=sci-libs/etsf_io-1.0.4[pic] )
netcdf? ( || (
sci-libs/netcdf[fortran]
sci-libs/netcdf-fortran
@@ -90,8 +91,8 @@ pkg_setup() {
src_prepare() {
epatch \
- "${FILESDIR}"/"${P}"-pkgconfig.patch \
- "${FILESDIR}"/"${P}"-dynamic_memory.patch
+ "${FILESDIR}"/"${PN}"-1.7.1-pkgconfig.patch \
+ "${FILESDIR}"/"${PN}"-1.7.5-dynamic_memory.patch
eautoreconf
}
@@ -168,11 +169,4 @@ src_test() {
src_install() {
autotools-utils_src_install
- if use test; then
- _check_build_dir
- pushd "${BUILD_DIR}" > /dev/null || die
- insinto /usr/share/"${P}"
- doins -r tests
- popd > /dev/null
- fi
}
diff --git a/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch b/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch
new file mode 100644
index 0000000..29dadb5
--- /dev/null
+++ b/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch
@@ -0,0 +1,14 @@
+diff -Naurp bigdft-1.7.1.orig/libABINIT/src/16_hideleave/m_errors.F90 bigdft-1.7.1/libABINIT/src/16_hideleave/m_errors.F90
+--- bigdft-1.7.1.orig/libABINIT/src/16_hideleave/m_errors.F90 2013-12-11 09:31:00.000000000 +0000
++++ bigdft-1.7.1/libABINIT/src/16_hideleave/m_errors.F90 2015-04-21 08:35:18.781370070 +0000
+@@ -777,7 +777,9 @@ subroutine sentinel(level,mode_paral,fun
+ else if (level==2) then
+ msg = ' '//TRIM(my_funcname)//' : exit '//ch10
+ else
+- call die('Wrong level',__FILE__,__LINE__)
++ call die('Wrong level',&
++& __FILE__,&
++& __LINE__)
+ end if
+
+ call wrtout(std_out,msg,my_mode)
diff --git a/sci-physics/bigdft/files/bigdft-1.7.5-pkgconfig.patch b/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch
similarity index 87%
rename from sci-physics/bigdft/files/bigdft-1.7.5-pkgconfig.patch
rename to sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch
index fdf5937..d1832d2 100644
--- a/sci-physics/bigdft/files/bigdft-1.7.5-pkgconfig.patch
+++ b/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch
@@ -6,5 +6,5 @@ diff -Naurp bigdft-1.7.1.orig/bigdft.pc.in bigdft-1.7.1/bigdft.pc.in
Requires:
Version: @VERSION@
-Libs: -L${libdir} @LIBS_DEPENDENCIES@ @FCLIBS@
-+Libs: -L${libdir} @LIBS_SHORT_DEPS@ @FCLIBS@
++Libs: -L${libdir} -lbigdft-1 @LIBS_SHORT_DEPS@ @FCLIBS@
Cflags: -I${includedir}
^ permalink raw reply related [flat|nested] 5+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/bigdft/, sci-physics/bigdft/files/
@ 2020-09-28 10:23 Horea Christian
0 siblings, 0 replies; 5+ messages in thread
From: Horea Christian @ 2020-09-28 10:23 UTC (permalink / raw
To: gentoo-commits
commit: 991bf1b7d40388ea2d452add310e9f0e6f30e8e3
Author: Horea Christian <chr <AT> chymera <DOT> eu>
AuthorDate: Mon Sep 28 10:15:15 2020 +0000
Commit: Horea Christian <horea.christ <AT> gmail <DOT> com>
CommitDate: Mon Sep 28 10:15:15 2020 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=991bf1b7
sci-physics/bigdft: removed discontinued package
Package-Manager: Portage-3.0.8, Repoman-3.0.1
Signed-off-by: Horea Christian <chr <AT> chymera.eu>
sci-physics/bigdft/bigdft-1.7.1.ebuild | 171 ---------------------
sci-physics/bigdft/bigdft-1.7.6.ebuild | 171 ---------------------
.../bigdft/files/bigdft-1.7.1-longline.patch | 14 --
.../bigdft/files/bigdft-1.7.1-pkgconfig.patch | 10 --
.../bigdft/files/bigdft-1.7.5-dynamic_memory.patch | 106 -------------
sci-physics/bigdft/metadata.xml | 28 ----
6 files changed, 500 deletions(-)
diff --git a/sci-physics/bigdft/bigdft-1.7.1.ebuild b/sci-physics/bigdft/bigdft-1.7.1.ebuild
deleted file mode 100644
index b82c3c03b..000000000
--- a/sci-physics/bigdft/bigdft-1.7.1.ebuild
+++ /dev/null
@@ -1,171 +0,0 @@
-# Copyright 1999-2015 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_7 )
-
-inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://bigdft.org/"
-SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.bz2"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test"
-
-RDEPEND="
- ( >=sci-libs/libxc-1.2.0-r1[fortran]
- <sci-libs/libxc-2.2 )
- virtual/blas
- virtual/fortran
- virtual/lapack
- dev-libs/libyaml
- mpi? ( virtual/mpi )
- cuda? ( dev-util/nvidia-cuda-sdk )
- opencl? ( virtual/opencl )
- glib? ( >=dev-libs/glib-2.22 )
- etsf_io? ( >=sci-libs/etsf_io-1.0.4[pic] )
- netcdf? ( || (
- sci-libs/netcdf[fortran]
- sci-libs/netcdf-fortran
- )
- )
- scalapack? ( virtual/scalapack )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig
- >=sys-devel/autoconf-2.59
- doc? ( virtual/latex-base )
- ${PYTHON_DEPS}
- dev-python/pyyaml[libyaml]
- dev-util/gdbus-codegen
- app-arch/tar
- app-arch/gzip"
-
-DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
-
-FORTRAN_STANDARD=90
-
-pkg_setup() {
- # fortran-2.eclass does not handle mpi wrappers
- if use mpi; then
- export FC="mpif90"
- export F77="mpif77"
- export CC="mpicc"
- export CXX="mpic++"
- else
- tc-export FC F77 CC CXX
- fi
-
- use openmp && FORTRAN_NEED_OPENMP=1
-
- fortran-2_pkg_setup
-
- if use openmp; then
- # based on _fortran-has-openmp() of fortran-2.eclass
- local openmp=""
- local fcode=ebuild-openmp-flags.f
- local _fc=$(tc-getFC)
-
- pushd "${T}"
- cat <<- EOF > "${fcode}"
- 1 call omp_get_num_threads
- 2 end
- EOF
-
- for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
- "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
- done
-
- rm -f "${fcode}.*"
- popd
-
- append-flags "${openmp}"
- fi
-
- python-any-r1_pkg_setup
-}
-
-src_prepare() {
- epatch \
- "${FILESDIR}"/"${P}"-pkgconfig.patch \
- "${FILESDIR}"/"${P}"-longline.patch
-
- eautoreconf
-}
-
-src_configure() {
- local modules="${EPREFIX}/usr/include"
- local netcdff_libs="-lnetcdff"
- filter-flags '-m*' '-O*' "-pipe"
- local nvcflags="${CFLAGS}"
- _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
- use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*"
- local mylapack="lapack"
- use scalapack && mylapack="scalapack"
- local myeconfargs=(
- $(use_enable mpi)
- --enable-optimised-convolution
- --enable-pseudo
- --enable-libbigdft
- --enable-binaries
- --disable-bindings
- --disable-minima-hopping
- --disable-internal-libyaml
- --enable-internal-libabinit
- --with-moduledir="${modules}"
- --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l "${mylapack}")"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")"
- --with-libxc="yes"
- --disable-internal-libxc
- $(use_enable cuda cuda-gpu)
- $(use_with cuda cuda-path /opt/cuda)
- $(use_with cuda nvcc-flags "${nvcflags}")
- $(use_enable opencl)
- $(use_with etsf_io etsf-io)
- "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
- $(use_with glib gobject)
- $(use_with scalapack)
- $(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)")
- $(use_with scalapack blacs)
- $(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)")
- PKG_CONFIG="$(tc-getPKG_CONFIG)"
- FCFLAGS="${FCFLAGS} -I${modules}"
- LD="$(tc-getLD)"
- CPP="$(tc-getCPP)"
- )
- autotools-utils_src_configure
-}
-
-src_compile() {
- #autotools-utils_src_compile() expanded
- _check_build_dir
- pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
- emake -j1
- sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
- popd > /dev/null
-
- #autotools-utils_src_compile
- if use doc; then
- VARTEXFONTS="${T}/fonts"
- autotools-utils_src_compile doc
- fi
-}
-
-src_test() {
- if use test; then
- #autotools-utils_src_test() expanded
- _check_build_dir
- pushd "${BUILD_DIR}" > /dev/null || die
- # Run default src_test as defined in ebuild.sh
- cd tests
- emake -j1 check
- popd > /dev/null
- fi
-}
-
-src_install() {
- autotools-utils_src_install
-}
diff --git a/sci-physics/bigdft/bigdft-1.7.6.ebuild b/sci-physics/bigdft/bigdft-1.7.6.ebuild
deleted file mode 100644
index fcb9c7fa2..000000000
--- a/sci-physics/bigdft/bigdft-1.7.6.ebuild
+++ /dev/null
@@ -1,171 +0,0 @@
-# Copyright 1999-2015 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_7 )
-
-inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
-
-DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
-HOMEPAGE="http://bigdft.org/"
-SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.xz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86 ~amd64-linux"
-IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test"
-
-RDEPEND="
- ( >=sci-libs/libxc-2.0[fortran]
- <sci-libs/libxc-2.2 )
- virtual/blas
- virtual/fortran
- virtual/lapack
- dev-libs/libyaml
- mpi? ( virtual/mpi )
- cuda? ( dev-util/nvidia-cuda-sdk )
- opencl? ( virtual/opencl )
- glib? ( >=dev-libs/glib-2.22 )
- etsf_io? ( >=sci-libs/etsf_io-1.0.4[pic] )
- netcdf? ( || (
- sci-libs/netcdf[fortran]
- sci-libs/netcdf-fortran
- )
- )
- scalapack? ( virtual/scalapack )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig
- >=sys-devel/autoconf-2.59
- doc? ( virtual/latex-base )
- ${PYTHON_DEPS}
- dev-python/pyyaml[libyaml]
- dev-util/gdbus-codegen
- app-arch/tar
- app-arch/gzip"
-
-DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
-
-FORTRAN_STANDARD=90
-
-pkg_setup() {
- # fortran-2.eclass does not handle mpi wrappers
- if use mpi; then
- export FC="mpif90"
- export F77="mpif77"
- export CC="mpicc"
- export CXX="mpic++"
- else
- tc-export FC F77 CC CXX
- fi
-
- use openmp && FORTRAN_NEED_OPENMP=1
-
- fortran-2_pkg_setup
-
- if use openmp; then
- # based on _fortran-has-openmp() of fortran-2.eclass
- local openmp=""
- local fcode=ebuild-openmp-flags.f
- local _fc=$(tc-getFC)
-
- pushd "${T}"
- cat <<- EOF > "${fcode}"
- 1 call omp_get_num_threads
- 2 end
- EOF
-
- for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
- "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
- done
-
- rm -f "${fcode}.*"
- popd
-
- append-flags "${openmp}"
- fi
-
- python-any-r1_pkg_setup
-}
-
-src_prepare() {
- epatch \
- "${FILESDIR}"/"${PN}"-1.7.1-pkgconfig.patch \
- "${FILESDIR}"/"${PN}"-1.7.5-dynamic_memory.patch
-
- eautoreconf
-}
-
-src_configure() {
- local modules="${EPREFIX}/usr/include"
- local netcdff_libs="-lnetcdff"
- filter-flags '-m*' '-O*' "-pipe"
- local nvcflags="${CFLAGS}"
- _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
- use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*"
- local mylapack="lapack"
- use scalapack && mylapack="scalapack"
- local myeconfargs=(
- $(use_enable mpi)
- --enable-optimised-convolution
- --enable-pseudo
- --enable-libbigdft
- --enable-binaries
- --disable-bindings
- --disable-minima-hopping
- --disable-internal-libyaml
- --enable-internal-libabinit
- --with-moduledir="${modules}"
- --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l "${mylapack}")"
- --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")"
- --with-libxc="yes"
- --disable-internal-libxc
- $(use_enable cuda cuda-gpu)
- $(use_with cuda cuda-path /opt/cuda)
- $(use_with cuda nvcc-flags "${nvcflags}")
- $(use_enable opencl)
- $(use_with etsf_io etsf-io)
- "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
- $(use_with glib gobject)
- $(use_with scalapack)
- $(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)")
- $(use_with scalapack blacs)
- $(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)")
- PKG_CONFIG="$(tc-getPKG_CONFIG)"
- FCFLAGS="${FCFLAGS} -I${modules}"
- LD="$(tc-getLD)"
- CPP="$(tc-getCPP)"
- )
- autotools-utils_src_configure
-}
-
-src_compile() {
- #autotools-utils_src_compile() expanded
- _check_build_dir
- pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
- emake -j1
- sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
- popd > /dev/null
-
- #autotools-utils_src_compile
- if use doc; then
- VARTEXFONTS="${T}/fonts"
- autotools-utils_src_compile doc
- fi
-}
-
-src_test() {
- if use test; then
- #autotools-utils_src_test() expanded
- _check_build_dir
- pushd "${BUILD_DIR}" > /dev/null || die
- # Run default src_test as defined in ebuild.sh
- cd tests
- emake -j1 check
- popd > /dev/null
- fi
-}
-
-src_install() {
- autotools-utils_src_install
-}
diff --git a/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch b/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch
deleted file mode 100644
index 29dadb545..000000000
--- a/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch
+++ /dev/null
@@ -1,14 +0,0 @@
-diff -Naurp bigdft-1.7.1.orig/libABINIT/src/16_hideleave/m_errors.F90 bigdft-1.7.1/libABINIT/src/16_hideleave/m_errors.F90
---- bigdft-1.7.1.orig/libABINIT/src/16_hideleave/m_errors.F90 2013-12-11 09:31:00.000000000 +0000
-+++ bigdft-1.7.1/libABINIT/src/16_hideleave/m_errors.F90 2015-04-21 08:35:18.781370070 +0000
-@@ -777,7 +777,9 @@ subroutine sentinel(level,mode_paral,fun
- else if (level==2) then
- msg = ' '//TRIM(my_funcname)//' : exit '//ch10
- else
-- call die('Wrong level',__FILE__,__LINE__)
-+ call die('Wrong level',&
-+& __FILE__,&
-+& __LINE__)
- end if
-
- call wrtout(std_out,msg,my_mode)
diff --git a/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch b/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch
deleted file mode 100644
index d1832d280..000000000
--- a/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch
+++ /dev/null
@@ -1,10 +0,0 @@
-diff -Naurp bigdft-1.7.1.orig/bigdft.pc.in bigdft-1.7.1/bigdft.pc.in
---- bigdft-1.7.1.orig/bigdft.pc.in 2013-12-11 09:31:00.000000000 +0000
-+++ bigdft-1.7.1/bigdft.pc.in 2014-01-27 10:17:14.314387505 +0000
-@@ -7,5 +7,5 @@ Name: libbigdft
- Description: Library for DFT calculation over wavelets.
- Requires:
- Version: @VERSION@
--Libs: -L${libdir} @LIBS_DEPENDENCIES@ @FCLIBS@
-+Libs: -L${libdir} -lbigdft-1 @LIBS_SHORT_DEPS@ @FCLIBS@
- Cflags: -I${includedir}
diff --git a/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch b/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch
deleted file mode 100644
index 7271223ea..000000000
--- a/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch
+++ /dev/null
@@ -1,106 +0,0 @@
-diff -Naurp bigdft-1.7.5_orig/src/wavelib/i-o-etsf.f90 bigdft-1.7.5/src/wavelib/i-o-etsf.f90
---- bigdft-1.7.5_orig/src/wavelib/i-o-etsf.f90 2014-07-09 12:56:18.000000000 +0000
-+++ bigdft-1.7.5/src/wavelib/i-o-etsf.f90 2014-09-04 07:05:36.256646737 +0000
-@@ -178,6 +178,7 @@ module internal_etsf
- subroutine etsf_gcoordToLocreg(n1, n2, n3, nvctr_c, nvctr, gcoord, lr)
- use module_defs
- use module_types
-+ use dynamic_memory
-
- implicit none
-
-@@ -401,6 +402,7 @@ subroutine read_waves_from_list_etsf(ipr
- & wfd,psi,norb,nspinor,iorbparr,isorb,eval)
- use module_base
- use module_types
-+ use dynamic_memory
- use etsf_io_low_level
- use etsf_io
- use internal_etsf
-@@ -744,11 +746,18 @@ subroutine read_waves_etsf(iproc,filenam
- character(len = *), intent(in) :: filename
- ! Local variables
- integer :: i
-+ real(wp), dimension(:), allocatable :: eval
-+
-+ eval = f_malloc(size(orbs%eval),id='eval')
-+ eval = orbs%eval
-
- i = 0
- call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
- & wfd,psi,orbs%norbp,orbs%nspinor,(/ (i, i=1, orbs%norbp*orbs%nspinor) /), &
-- & orbs%isorb,orbs%eval(orbs%isorb + 1))
-+ & orbs%isorb,eval(orbs%isorb + 1))
-+
-+ orbs%eval = eval
-+ call f_free(eval)
- END SUBROUTINE read_waves_etsf
-
- subroutine read_one_wave_etsf(iproc,filename,iorbp,isorb,nspinor,n1,n2,n3,&
-@@ -765,14 +774,16 @@ subroutine read_one_wave_etsf(iproc,file
- real(gp), dimension(3,at%astruct%nat), intent(out) :: rxyz_old
- real(wp), dimension(wfd%nvctr_c+7*wfd%nvctr_f,nspinor), intent(out) :: psi
- character(len = *), intent(in) :: filename
-+ real(wp), dimension(1) :: eval1
-
- if (nspinor == 1) then
- call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
-- & wfd,psi,1,nspinor,(/ iorbp /),isorb,eval)
-+ & wfd,psi,1,nspinor,(/ iorbp /),isorb,eval1)
- else
- call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
-- & wfd,psi,1,nspinor,(/ 2 * iorbp - 1, 2 * iorbp /),isorb,eval)
-+ & wfd,psi,1,nspinor,(/ 2 * iorbp - 1, 2 * iorbp /),isorb,eval1)
- end if
-+ eval = eval1(1)
- END SUBROUTINE read_one_wave_etsf
-
- subroutine write_psi_compress_etsf(ncid, iorbp, orbs, nvctr, wfd, psi)
-@@ -1062,7 +1073,7 @@ subroutine write_waves_etsf(iproc,filena
- end do
- znucl = f_malloc(at%astruct%ntypes,id='znucl')
- znucl = real(at%nzatom)
-- spnames = f_malloc(at%astruct%ntypes,id='spnames')
-+ spnames = f_malloc_str(etsf_chemlen,at%astruct%ntypes,id='spnames')
- do iat = 1, at%astruct%ntypes, 1
- !call nzsymbol(at%nzatom(iat), spnames(iat))
- call atomic_info(at%nzatom(iat),at%nelpsp(iat),symbol=spnames(iat))
-@@ -1080,7 +1091,7 @@ subroutine write_waves_etsf(iproc,filena
- if (.not. lstat) call etsf_error(error)
- call f_free(xred)
- call f_free(znucl)
-- call f_free(spnames)
-+ call f_free_str(etsf_chemlen,spnames)
- ! The eigenvalues & occupation.
- if (dims%number_of_spins == 1) then
- elec%eigenvalues%data1D => orbs%eval
-@@ -1138,6 +1149,8 @@ subroutine write_waves_etsf(iproc,filena
- END SUBROUTINE etsf_write_global
-
- subroutine build_grid(n1,n2,n3,nvctr, gcoord, wfd)
-+ use dynamic_memory
-+
- integer, intent(in) :: n1, n2, n3
- type(wavefunctions_descriptors), intent(in) :: wfd
- integer, intent(out) :: nvctr(wfd%nvctr_c)
-diff -Naurp bigdft-1.7.5_orig/src/wavelib/plotting-etsf.f90 bigdft-1.7.5/src/wavelib/plotting-etsf.f90
---- bigdft-1.7.5_orig/src/wavelib/plotting-etsf.f90 2014-06-05 14:07:35.000000000 +0000
-+++ bigdft-1.7.5/src/wavelib/plotting-etsf.f90 2014-09-04 07:04:42.335813661 +0000
-@@ -141,7 +141,7 @@ subroutine write_etsf_density(filename,m
- end do
- znucl = f_malloc(at%astruct%ntypes,id='znucl')
- znucl = real(at%nzatom)
-- spnames = f_malloc(at%astruct%ntypes,id='spnames')
-+ spnames = f_malloc_str(etsf_chemlen,at%astruct%ntypes,id='spnames')
- do iat = 1, at%astruct%ntypes, 1
- !call nzsymbol(at%nzatom(iat), spnames(iat))
- call atomic_info(at%nzatom(iat),at%nelpsp(iat),symbol=spnames(iat))
-@@ -159,7 +159,7 @@ subroutine write_etsf_density(filename,m
- end if
- call f_free(xred)
- call f_free(znucl)
-- call f_free(spnames)
-+ call f_free_str(etsf_chemlen,spnames)
-
- ! We switch to write mode.
- call etsf_io_low_set_write_mode(ncid, lstat, error_data = error)
diff --git a/sci-physics/bigdft/metadata.xml b/sci-physics/bigdft/metadata.xml
deleted file mode 100644
index 56b5a0e32..000000000
--- a/sci-physics/bigdft/metadata.xml
+++ /dev/null
@@ -1,28 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
-<pkgmetadata>
- <maintainer type="project">
- <email>sci-physics@gentoo.org</email>
- <name>Gentoo Physics Project</name>
- </maintainer>
- <longdescription lang="en">
-BigDFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions.
-</longdescription>
- <use>
- <flag name="cuda">Enable support for nVidia CUDA GPU acceleration</flag>
- <flag name="etsf_io">
-Enable support for reading and writing the European Theoretical
-Spectroscopy facility (ETSF) file format.
-</flag>
- <flag name="glib">
-Compile with GLib Object System support
-</flag>
- <flag name="opencl">Enable support for OpenCL GPU acceleration</flag>
- <flag name="scalapack">
-Use ScaLAPACK, a subset of LAPACK routines redesigned for heterogenous computing
-</flag>
- </use>
- <upstream>
- <remote-id type="launchpad">bigdft</remote-id>
- </upstream>
-</pkgmetadata>
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