sci-physics/elk adapted to accept sci-libs/libxc-1.1.0 and upgraded to 1.4.5

4 files changed, 118 insertions, 3 deletions

diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
index 558ea51d4..34c82fc89 100644
--- a/sci-physics/elk/ChangeLog
+++ b/sci-physics/elk/ChangeLog
@@ -2,6 +2,15 @@
 # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*elk-1.4.5 (14 Dec 2011)
+
+  14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz> elk-1.3.15.ebuild,
+  +elk-1.4.5.ebuild:
+  Version bump to 1.4.5
+
+  14 Dec 2011; Honza Macháček <Hloupy.Honza@centrum.cz> elk-1.3.15.ebuild:
+  A small change to accept sci-libs/libxc-1.1.0
+
 *elk-1.3.15 (01 Jul 2011)
 
   01 Jul 2011; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-1.3.15.ebuild:
diff --git a/sci-physics/elk/Manifest b/sci-physics/elk/Manifest
index 1848bf6b3..6ad189e63 100644
--- a/sci-physics/elk/Manifest
+++ b/sci-physics/elk/Manifest
@@ -1,4 +1,6 @@
 DIST elk-1.3.15.tgz 1834503 RMD160 584eab8a026abad3b669cafee75103d6089025c2 SHA1 e4cc2e696f90c96b3a07f5b9a12de50c0123e9a0 SHA256 6e35d1c3830aeea0fe8016e25efa9debddf0e4bd90fe910520a35608a2f81fcf
-EBUILD elk-1.3.15.ebuild 2594 RMD160 5d503607169fc24119f0b216ab03d9b38ffa6a56 SHA1 5bc242e79c188d9b778b59f80986152487ddc194 SHA256 4b9b74082e74ab914cc1b07946614e6f401eda4d26f380be1d440d2edfa97c51
-MISC ChangeLog 468 RMD160 ff92023da29bafb7b4e86f8e78566a3ad70ee4a3 SHA1 c9258e2ebfc0c91b7b3a010c1c76885f03b3035d SHA256 10c4b0f20ed89a213df9ee0cdcae62424f461f7e68fe7a8ea1c272bb00658eb9
+DIST elk-1.4.5.tgz 1851444 RMD160 a73b86ef1e4843ec23962e56973dc1082f8f7d8f SHA1 8de1a106ccfbd1a0014ecd83d61df677ec00da23 SHA256 84c4e19da2d76e25f0395343aa6e7ecf883a9a870d7b1c5256336e220d1fbb9e
+EBUILD elk-1.3.15.ebuild 2593 RMD160 12997e6e80bae12e80087eae94307711edc5b9ce SHA1 92292d4f0b7bafa1e51e9264ee7e27c03e463427 SHA256 8b6a96f573895b7f7b7fcad8667fb1744dc9d5273eddb32048d07d42dd2dfc5c
+EBUILD elk-1.4.5.ebuild 2593 RMD160 12997e6e80bae12e80087eae94307711edc5b9ce SHA1 92292d4f0b7bafa1e51e9264ee7e27c03e463427 SHA256 8b6a96f573895b7f7b7fcad8667fb1744dc9d5273eddb32048d07d42dd2dfc5c
+MISC ChangeLog 594 RMD160 21596360c3eebb8ad4720d108a5b74852c9ac4c8 SHA1 dcf2959b1d8b6ccdd8097fea242f5e36bcfb050f SHA256 be70d9e81a9e50a9c51effe169600dce61f31f5657a1f959aa2f4d4981e4bdb0
 MISC metadata.xml 780 RMD160 c0bf373f142e8afc4acec0be314a34d778c073ba SHA1 0644ef0e7870199edd3178eff84da941e9c6b9b9 SHA256 0fe5272ad6b71bb76063a646fa9ad691b9c0860819941f465fe100473aed313b
diff --git a/sci-physics/elk/elk-1.3.15.ebuild b/sci-physics/elk/elk-1.3.15.ebuild
index 214bbea65..ac1b4f0e6 100644
--- a/sci-physics/elk/elk-1.3.15.ebuild
+++ b/sci-physics/elk/elk-1.3.15.ebuild
@@ -17,7 +17,7 @@ IUSE="-debug lapack libxc mpi openmp test"
 
 RDEPEND="lapack? ( virtual/blas
 		virtual/lapack )
-	libxc? ( =sci-libs/libxc-1.0[fortran] )
+	libxc? ( =sci-libs/libxc-1*[fortran] )
 	mpi? ( virtual/mpi )"
 DEPEND="${RDEPEND}
 	dev-util/pkgconfig"
diff --git a/sci-physics/elk/elk-1.4.5.ebuild b/sci-physics/elk/elk-1.4.5.ebuild
new file mode 100644
index 000000000..ac1b4f0e6
--- /dev/null
+++ b/sci-physics/elk/elk-1.4.5.ebuild
@@ -0,0 +1,104 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="3"
+
+inherit eutils fortran-2 multilib toolchain-funcs
+
+DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW) code with advanced features."
+HOMEPAGE="http://elk.sourceforge.net/"
+SRC_URI="mirror://sourceforge/${PN}/${P}.tgz"
+
+LICENSE="GPL-3"
+SLOT="0"
+KEYWORDS="~amd64 ~x86"
+IUSE="-debug lapack libxc mpi openmp test"
+
+RDEPEND="lapack? ( virtual/blas
+		virtual/lapack )
+	libxc? ( =sci-libs/libxc-1*[fortran] )
+	mpi? ( virtual/mpi )"
+DEPEND="${RDEPEND}
+	dev-util/pkgconfig"
+
+pkg_setup() {
+	fortran-2_pkg_setup
+	if use openmp; then
+		tc-has-openmp || \
+		die "Please select an openmp capable compiler like gcc[openmp]"
+	fi
+}
+
+src_prepare() {
+	if use libxc; then
+		sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile"
+	fi
+	if use mpi; then
+		sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile"
+	fi
+}
+
+src_configure() {
+	if use mpi; then
+		MY_FC="mpif90"
+		MY_CC="mpicc"
+		MY_CXX="mpic++"
+	else
+		MY_FC="$(tc-getFC)"
+		MY_CC="$(tc-getCC)"
+		MY_CXX="$(tc-getCXX)"
+	fi
+	if use openmp; then
+		MY_FC="${MY_FC} -fopenmp"
+		MY_CC="${MY_CC} -fopenmp"
+		MY_CXX="${MY_CXX} -fopenmp"
+	fi
+	MY_FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O3 -funroll-loops -ffast-math}}"
+	MY_FCFLAGS="${MY_FCFLAGS} -I/usr/include -I/usr/$(get_libdir)/finclude"
+	MY_CFLAGS="${CFLAGS:- -O3 -funroll-loops -ffast-math}"
+	MY_CXXFLAGS="${CXXFLAGS:- ${CFLAGS:- -O3 -funroll-loops -ffast-math}}"
+	echo "MAKE = make" > make.inc
+	echo "F90 = $MY_FC" >> make.inc
+	echo "F90_OPTS = $MY_FCFLAGS" >> make.inc
+	echo "F77 = $MY_FC" >> make.inc
+	echo "F77_OPTS = $MY_FCFLAGS" >> make.inc
+	echo "CC = ${MY_CC}" >> make.inc
+	echo "CXX = ${MY_CXX}" >> make.inc
+	echo "CFLAGS = ${MY_CFLAGS}" >> make.inc
+	echo "CXXFLAGS = ${MY_CXXFLAGS}" >> make.inc
+	echo "LD = $(tc-getLD)" >> make.inc
+	echo "AR = ar" >> make.inc
+	echo "LIB_SYS = " >> make.inc
+	if use lapack; then
+		echo "LIB_LPK = $(pkg-config --libs lapack)" >> make.inc
+	else
+		echo "LIB_LPK = lapack.a blas.a" >> make.inc
+	fi
+	echo "LIB_FFT = fftlib.a" >> make.inc
+	if use libxc; then
+		echo "LIB_XC = -L/usr/$(get_libdir) -lxc" >> make.inc
+		echo "SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90" >>make.inc
+	fi
+}
+
+src_compile() {
+	emake -j1 || die "make failed"
+}
+
+src_test() {
+	emake test
+}
+
+src_install() {
+	dobin src/elk src/eos/eos src/spacegroup/spacegroup utilities/elk-bands
+	dodoc README
+	for doc in docs/*; do
+		dodoc $doc
+	done
+	insinto /usr/share/${P}
+	doins -r species
+	doins -r utilities
+	doins -r examples
+	doins -r tests
+}