* [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/, sci-physics/abinit/, sci-libs/libxc/
@ 2011-12-14 13:25 Honza Macháček
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From: Honza Macháček @ 2011-12-14 13:25 UTC (permalink / raw
To: gentoo-commits
commit: 3f27ec4bd917aa7c310ded708f1aaa041ba4bb61
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Wed Dec 14 13:24:36 2011 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Wed Dec 14 13:24:36 2011 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=3f27ec4b
sci-physics/abinit updated to 6.10.3, sci-libs/bigdft to 1.2.0.5, and sci-libs/libxc to 1.1.0
---
sci-libs/bigdft/ChangeLog | 8 ++
sci-libs/bigdft/bigdft-1.2.0.2.ebuild | 2 +-
...bigdft-1.2.0.2.ebuild => bigdft-1.2.0.5.ebuild} | 13 +--
sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch | 13 +++
sci-libs/libxc/ChangeLog | 5 +
sci-libs/libxc/libxc-1.1.0.ebuild | 50 ++++++++++++
sci-physics/abinit/ChangeLog | 8 ++
.../{abinit-6.8.1.ebuild => abinit-6.10.3.ebuild} | 83 ++++++++++++++++----
sci-physics/abinit/metadata.xml | 5 +
9 files changed, 164 insertions(+), 23 deletions(-)
diff --git a/sci-libs/bigdft/ChangeLog b/sci-libs/bigdft/ChangeLog
index 49be94c..74f12e7 100644
--- a/sci-libs/bigdft/ChangeLog
+++ b/sci-libs/bigdft/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*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.
diff --git a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
index dc03955..fc3d383 100644
--- a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
+++ b/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
@@ -18,7 +18,7 @@ KEYWORDS="~amd64 ~x86"
IUSE="cuda doc mpi test"
RDEPEND="
- =sci-libs/libxc-1.0[fortran]
+ =sci-libs/libxc-1*[fortran]
virtual/blas
virtual/fortran
virtual/lapack
diff --git a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild b/sci-libs/bigdft/bigdft-1.2.0.5.ebuild
similarity index 84%
copy from sci-libs/bigdft/bigdft-1.2.0.2.ebuild
copy to sci-libs/bigdft/bigdft-1.2.0.5.ebuild
index dc03955..43b4bd9 100644
--- a/sci-libs/bigdft/bigdft-1.2.0.2.ebuild
+++ b/sci-libs/bigdft/bigdft-1.2.0.5.ebuild
@@ -18,7 +18,7 @@ KEYWORDS="~amd64 ~x86"
IUSE="cuda doc mpi test"
RDEPEND="
- =sci-libs/libxc-1.0[fortran]
+ =sci-libs/libxc-1*[fortran]
virtual/blas
virtual/fortran
virtual/lapack
@@ -32,10 +32,7 @@ DEPEND="${RDEPEND}
src_prepare() {
epatch \
"${FILESDIR}"/${P}-0001.patch \
- "${FILESDIR}"/${P}-0002.patch \
- "${FILESDIR}"/${P}-0003.patch \
- "${FILESDIR}"/${P}-0004.patch \
- "${FILESDIR}"/${P}-testH.patch
+ "${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/
@@ -71,9 +68,9 @@ src_configure() {
}
src_compile() {
- emake -j1 HAVE_LIBXC=1 || die "make failed"
+ emake -j1 HAVE_ETSF_XC=1 || die "make failed"
if use doc; then
- emake HAVE_LIBXC=1 doc || die "make doc failed"
+ emake HAVE_ETSF_XC=1 doc || die "make doc failed"
fi
}
@@ -84,6 +81,6 @@ src_test() {
}
src_install() {
- emake HAVE_LIBXC=1 DESTDIR="${D}" install || die "install failed"
+ emake HAVE_ETSF_XC=1 DESTDIR="${D}" install || die "install failed"
dodoc README INSTALL ChangeLog AUTHORS NEWS || die "dodoc failed"
}
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch b/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch
new file mode 100644
index 0000000..32f95af
--- /dev/null
+++ b/sci-libs/bigdft/files/bigdft-1.2.0.5-0001.patch
@@ -0,0 +1,13 @@
+--- bigdft-1.2.0.5/configure 2011-11-04 15:35:33.000000000 +0100
++++ bigdft-1.2.0.5-new/configure 2011-11-19 21:06:31.000000000 +0100
+@@ -4736,6 +4736,9 @@
+ "mipspro")
+ capitalize_module=yes
+ capitalize_module_ext="mod" ;;
++ "open64")
++ capitalize_module=yes
++ capitalize_module_ext="mod" ;;
+ *)
+ capitalize_module=no
+ capitalize_module_ext="mod" ;;
+
diff --git a/sci-libs/libxc/ChangeLog b/sci-libs/libxc/ChangeLog
index 3b4cab9..efe5b55 100644
--- a/sci-libs/libxc/ChangeLog
+++ b/sci-libs/libxc/ChangeLog
@@ -2,6 +2,11 @@
# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*libxc-1.1.0 (14 Dec 2011)
+
+ 14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz> +libxc-1.1.0.ebuild:
+ Version bump to 1.1.0
+
21 Jun 2011; Justin Lecher <jlec@gentoo.org> libxc-1.0.ebuild,
libxc-9999.ebuild:
Added fortran-2.eclass support
diff --git a/sci-libs/libxc/libxc-1.1.0.ebuild b/sci-libs/libxc/libxc-1.1.0.ebuild
new file mode 100644
index 0000000..576307c
--- /dev/null
+++ b/sci-libs/libxc/libxc-1.1.0.ebuild
@@ -0,0 +1,50 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=3
+
+inherit fortran-2 multilib toolchain-funcs
+
+MY_P=${P//_/-}
+
+DESCRIPTION="A library of exchange-correlation functionals for use in DFT"
+HOMEPAGE="http://www.tddft.org/programs/octopus/wiki/index.php/Libxc/"
+SRC_URI="http://www.tddft.org/programs/octopus/download/${PN}/${P}.tar.gz"
+
+LICENSE="LGPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="fortran"
+
+S="${WORKDIR}"/${MY_P}
+
+src_configure() {
+ econf \
+ $(use_enable fortran) \
+ FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}}"
+}
+
+## Upstream recommends not running the test suite because it requires
+## human expert interpretation to determine whether output is an error or
+## expected under certain circumstances.
+# src_test() { :; }
+
+src_compile() {
+ emake -j1 || die
+}
+
+src_install() {
+ emake DESTDIR="${D}" install || die
+
+ dodoc README ChangeLog AUTHORS || die
+
+ if use fortran; then
+ # argument for this: --with-moduledir from etsf_io/bigdft
+ insinto /usr/$(get_libdir)/finclude
+ pushd src >/dev/null
+ doins *.mod || die
+ rm -f "${D}"/usr/include/*.mod || die
+ popd >/dev/null
+ fi
+}
diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index 5fb986c..b6b8822 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*abinit-6.10.3 (14 Dec 2011)
+
+ 14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz> -abinit-6.8.1.ebuild,
+ +abinit-6.10.3.ebuild, metadata.xml:
+ Version bump to 6.10.3, gui use-flag added. Update of sci-libs/bigdft to 1.2.0.5 was necessary,
+ sci-libs/libxc updated to 1.1.0 alongside. Ebuild for abinit-6.8.1 removed,
+ 6.6.3 and 6.10.1 retained for now.
+
*abinit-6.10.1 (09 Nov 2011)
09 Nov 2011; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-physics/abinit/abinit-6.8.1.ebuild b/sci-physics/abinit/abinit-6.10.3.ebuild
similarity index 71%
rename from sci-physics/abinit/abinit-6.8.1.ebuild
rename to sci-physics/abinit/abinit-6.10.3.ebuild
index 3799d05..f073558 100644
--- a/sci-physics/abinit/abinit-6.8.1.ebuild
+++ b/sci-physics/abinit/abinit-6.10.3.ebuild
@@ -13,11 +13,11 @@ SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~x86"
-IUSE="cuda -debug +fftw +fox gsl +hdf5 mpi +netcdf python -test +threads -vdwxc"
+IUSE="cuda -debug +fftw +fftw-threads +fox gsl gui +hdf5 mpi +netcdf python -test +threads -vdwxc"
-RDEPEND=">=sci-libs/bigdft-1.2.0.2
+RDEPEND=">=sci-libs/bigdft-1.2.0.5
sci-libs/etsf_io
- =sci-libs/libxc-1.0[fortran]
+ =sci-libs/libxc-1*[fortran]
sci-physics/atompaw[libxc]
fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
netcdf? (
@@ -33,17 +33,22 @@ RDEPEND=">=sci-libs/bigdft-1.2.0.2
gsl? ( sci-libs/gsl )
fftw? (
sci-libs/fftw:3.0
- threads? ( sci-libs/fftw:3.0[threads] )
+ fftw-threads? ( sci-libs/fftw:3.0[threads] )
)
mpi? ( virtual/mpi )
python? ( dev-python/numpy )
cuda? ( dev-util/nvidia-cuda-sdk )"
DEPEND="${RDEPEND}
dev-util/pkgconfig
+ gui? ( >=virtual/jdk-1.6.0
+ app-arch/sharutils
+ sys-apps/gawk )
dev-perl/Text-Markdown"
S=${WORKDIR}/${P%[a-z]}
+lat1loc=""
+
pkg_setup() {
fortran-2_pkg_setup
# Doesn't compile with gcc-4.0, only >=4.1
@@ -53,6 +58,27 @@ pkg_setup() {
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
+ if use gui; then
+ lat1loc="$(locale |awk '/LC_CTYPE="(.*)"/{sub("LC_CTYPE=\"",""); sub("\" *$", ""); print}')"
+ if locale charmap |grep -i "\<iso885915\?\>"; then
+ einfo "Good, locale compatible with the GUI build"
+ else
+ ewarn "The locale ${lat1loc} incompatible with the GUI build"
+ if latloc=`locale -a| grep -i "\<iso885915\?\>"`; then
+ if echo "${latloc}" |grep -q "^fr"; then
+ lat1loc="$(echo "${latloc}" | grep -im1 "^fr")"
+ else
+ lat1loc="$(echo "${latloc}" | grep -im1 "iso88591")"
+ fi
+ einfo "Will use ${lat1loc} to build the GUI"
+ else
+ ewarn "No ISO-8859-1 nor ISO-8859-15 locale available, the GUI build may crash"
+ fi
+ fi
+ fi
}
src_prepare() {
@@ -72,16 +98,28 @@ src_configure() {
use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
local fft_flavor="fftw3"
local fft_libs="-L/usr/lib"
- # Since now, fftw threads support is protected by black magick.
- # Anybody removes it again, dies.
- # If it does not work FOR YOU, disable the "threads" USE flag
- # for the package at YOUR box. If YOU want it disabled selectively
- # for fftw use in abinit, you may consider adding a special USE flag
- # for that. NEVER REMOVE AN OPTION FOR OTHERS, at least if there is
- # anybody it works for.
- if use threads; then
- fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)"
+ # The fftw threads support is protected by black magick.
+ # Anybody removes it, dies.
+ # New USE flag "fftw-threads" was added to control usage
+ # of the threaded fftw variant. Since fftw-3.3 has expanded
+ # the paralel options by MPI and OpenMP support, analogical
+ # USE flags should be added to select them in future;
+ # unusable with previous FFTW versions, they are postponed
+ # for now.
+ if use fftw-threads; then
fft_flavor="fftw3-threads"
+ if has_version '>=sci-libs/fftw-3.3'; then
+ # pkg-config files for fftw-3.3 are broken
+ # All the parallel stuff is separated
+ # from the main body of common routines,
+ # and -lfftw3 must be always included alongside.
+ # Until version 3.3 this used to be masked by
+ # .la files.
+ # Bug 384645
+ fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads) $(pkg-config --libs fftw3)"
+ else
+ fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)"
+ fi
else
fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
fi
@@ -134,10 +172,21 @@ src_configure() {
CXX="${MY_CXX}" \
LD="$(tc-getLD)" \
FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include"
+
+ if use gui; then
+ cd gui
+ ./bootstrap.sh
+ econf
+ fi
}
src_compile() {
- emake || die
+ emake || die "make failed"
+
+ if use gui; then
+ cd gui
+ LC_CTYPE="${lat1loc}" emake || die "Making GUI failed"
+ fi
}
src_test() {
@@ -185,6 +234,12 @@ src_install() {
dodoc tests/summary_of_tests.tar || ewarn "Copying tests results failed"
fi
+ if use gui; then
+ ( cd gui
+ emake DESTDIR="${D}" install || die "The GUI install failed" )
+ fi
+
+
dodoc KNOWN_PROBLEMS README || die "Copying doc files failed"
}
diff --git a/sci-physics/abinit/metadata.xml b/sci-physics/abinit/metadata.xml
index 834b78f..f1e580e 100644
--- a/sci-physics/abinit/metadata.xml
+++ b/sci-physics/abinit/metadata.xml
@@ -21,6 +21,11 @@ ABINIT is a package whose main program allows one to find the total energy, char
</flag>
</use>
<use>
+ <flag name="gui">
+ Build the abinit GUI (requires java)
+ </flag>
+</use>
+<use>
<flag name="vdwxc">
Activate van der Waals exchange-correlation
</flag>
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2011-12-14 13:25 [gentoo-commits] proj/sci:master commit in: sci-libs/bigdft/, sci-libs/bigdft/files/, sci-physics/abinit/, sci-libs/libxc/ Honza Macháček
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