[gentoo-commits] proj/sci:master commit in: sci-physics/abinit/

["Honza Macháček" <Hloupy.Honza@centrum.cz>]

commit:     f6322f41e03fc6c19af6b61477ea3ce614963da5
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Tue May 10 09:54:23 2011 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Tue May 10 09:54:23 2011 +0000
URL:        http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=f6322f41

Another quick version bump. Minor cleanup, smp removed until usable. Bizzare 6.6.2 ebuild mostly ignored, but not deleted until discussed. In the list?

---
 sci-physics/abinit/ChangeLog           |    6 +
 sci-physics/abinit/abinit-6.6.3.ebuild |  187 ++++++++++++++++++++++++++++++++
 2 files changed, 193 insertions(+), 0 deletions(-)

diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog
index 62cefbe..2847377 100644
--- a/sci-physics/abinit/ChangeLog
+++ b/sci-physics/abinit/ChangeLog
@@ -2,6 +2,12 @@
 # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*abinit-6.6.3 (10 May 2011)
+
+  10 May 2011; Honza Macháček <Hloupy.Honza@centrum.cz> +abinit-6.6.3.ebuild:
+  Another quick version bump. Minor cleanup, smp removed until usable. Bizzare
+  6.6.2 ebuild mostly ignored, but not deleted until discussed. In the list?
+
 *abinit-6.6.1 (07 Mar 2011)
 
   26 Apr 2011; Dongxu Li <dongxuli2011@gmail.com> +abinit-6.6.2.ebuild +metadata.xml:

diff --git a/sci-physics/abinit/abinit-6.6.3.ebuild b/sci-physics/abinit/abinit-6.6.3.ebuild
new file mode 100644
index 0000000..4321fc1
--- /dev/null
+++ b/sci-physics/abinit/abinit-6.6.3.ebuild
@@ -0,0 +1,187 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+EAPI="3"
+
+inherit autotools eutils multilib toolchain-funcs
+
+DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory"
+HOMEPAGE="http://www.abinit.org/"
+SRC_URI="http://ftp.abinit.org/${P}.tar.gz"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="~amd64 ~ppc ~x86"
+IUSE="cuda -debug +fftw +fox gsl +hdf5 mpi +netcdf python +threads -test -vdwxc"
+
+RDEPEND=">=sci-libs/bigdft-1.2.0.2
+	sci-libs/etsf_io
+	=sci-libs/libxc-1.0[fortran]
+	sci-physics/atompaw[libxc]
+	fox? ( sci-libs/fox[dom,sax,wcml,wxml] )
+	netcdf? (
+		sci-libs/netcdf[fortran]
+		hdf5? (
+		      sci-libs/netcdf[fortran,hdf5]
+		      )
+		)
+	hdf5? ( sci-libs/hdf5[fortran] )
+	sci-libs/wannier90
+	virtual/blas
+	virtual/lapack
+	gsl? ( sci-libs/gsl )
+	fftw? (
+		sci-libs/fftw:3.0
+		threads? ( sci-libs/fftw:3.0[threads] )
+		)
+	mpi? ( virtual/mpi )
+	python? ( dev-python/numpy )
+	cuda? ( dev-util/nvidia-cuda-sdk )"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig
+	dev-perl/Text-Markdown"
+
+S=${WORKDIR}/${P%[a-z]}
+
+pkg_setup() {
+	# Doesn't compile with gcc-4.0, only >=4.1
+	if [[ $(tc-getFC) == *gfortran ]]; then
+		if [[ $(gcc-major-version) -eq 4 ]] \
+			&& [[ $(gcc-minor-version) -lt 1  ]]; then
+				die "Requires gcc-4.1 or newer"
+		fi
+	fi
+}
+
+src_prepare() {
+	epatch "${FILESDIR}"/6.2.2-change-default-directories.patch
+	epatch "${FILESDIR}"/6.0.3-fftw.patch
+	eautoreconf
+}
+
+src_configure() {
+	local libs="-L/usr/$(get_libdir)"
+	local modules="-I/usr/$(get_libdir)/finclude"
+	local FoX_libs="${libs} -lFoX_dom -lFoX_sax -lFoX_wcml -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys"
+	local trio_flavor="etsf_io"
+	use fox && trio_flavor="${trio_flavor}+fox"
+	use netcdf && trio_flavor="${trio_flavor}+netcdf"
+	local netcdff_libs="-lnetcdff"
+	use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran"
+	local fft_flavor="fftw3"
+	local fft_libs="-L/usr/lib"
+	if use threads; then
+		fft_libs="${fft_libs} $(pkg-config --libs fftw3_threads)"
+		fft_flavor="fftw3-threads"
+	else
+		fft_libs="${fft_libs} $(pkg-config --libs fftw3)"
+	fi
+	if use mpi; then
+		MY_FC="mpif90"
+		MY_CC="mpicc"
+		MY_CXX="mpic++"
+	else
+		MY_FC="$(tc-getFC)"
+		MY_CC="$(tc-getCC)"
+		MY_CXX="$(tc-getCXX)"
+	fi
+	MARKDOWN=Markdown.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=cuda-single")" \
+		"$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" \
+		"$(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)")" \
+		--with-linalg-flavor="atlas" \
+		--with-linalg-libs="$(pkg-config --libs lapack)" \
+		--with-trio-flavor="${trio_flavor}" \
+		"$(use netcdf && echo "--with-netcdf-incs=-I/usr/include")" \
+		"$(use netcdf && echo "--with-netcdf-libs=$(pkg-config --libs netcdf) ${netcdff_libs}")" \
+		"$(use fox && echo "--with-fox-incs=${modules}")" \
+		"$(use fox && echo "--with-fox-libs=${FoX_libs}")" \
+		--with-etsf-io-incs="${modules}" \
+		--with-etsf-io-libs="${libs} -letsf_io -letsf_io_utils -letsf_io_low_level" \
+		--with-dft-flavor="libxc+bigdft+atompaw+wannier90" \
+		--with-libxc-incs="${modules}" \
+		--with-libxc-libs="${libs} -lxc" \
+		--with-bigdft-incs="${modules}" \
+		--with-bigdft-libs="${libs} -lpoissonsolver -lbigdft" \
+		--with-atompaw-incs="${modules}" \
+		--with-atompaw-libs="${libs} -latompaw" \
+		--with-wannier90-bins="/usr/bin" \
+		--with-wannier90-incs="${modules}" \
+		--with-wannier90-libs="${libs} -lwannier $(pkg-config --libs lapack)" \
+		"$(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}")" \
+		--with-timer-flavor="abinit" \
+		FC="${MY_FC}" \
+		CC="${MY_CC}" \
+		CXX="${MY_CXX}" \
+		LD="$(tc-getLD)" \
+		FCFLAGS="${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 $(find . -name report); do
+		REPORT=${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 ${testdir}
+			fi
+		done
+
+	elog "The full test results will be installed as summary_of_tests.tar.bz2."
+	elog "Also a concise report tests_summary.txt is installed."
+}
+
+src_install() {
+	emake DESTDIR="${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 failed"
+	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
+}