* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2011-07-01 7:10 Honza Macháček
0 siblings, 0 replies; 11+ messages in thread
From: Honza Macháček @ 2011-07-01 7:10 UTC (permalink / raw
To: gentoo-commits
commit: 0660974bd34f65d3738a089d144812cc74604247
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Fri Jul 1 07:01:36 2011 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Fri Jul 1 07:01:36 2011 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=0660974b
New ebuild sci-physics/elk-1.3.15 added (a GPL-3 all-electron FP-LAPW code, used for example by sci-physics/abinit developers for comparison).
---
sci-physics/elk/ChangeLog | 12 ++++
sci-physics/elk/elk-1.3.15.ebuild | 104 +++++++++++++++++++++++++++++++++++++
2 files changed, 116 insertions(+), 0 deletions(-)
diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
new file mode 100644
index 0000000..558ea51
--- /dev/null
+++ b/sci-physics/elk/ChangeLog
@@ -0,0 +1,12 @@
+# ChangeLog for sci-physics/elk
+# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
+# $Header: $
+
+*elk-1.3.15 (01 Jul 2011)
+
+ 01 Jul 2011; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-1.3.15.ebuild:
+ New ebuild added. Compiled with USE=lapack against lapack-atlas at my box, it
+ failed tests miserably, even with a lot of segfaults. Using its internal
+ lapack with USE=-lapack, it looks well. Tested OK with USE="-lapack libxc mpi
+ openmp".
+
diff --git a/sci-physics/elk/elk-1.3.15.ebuild b/sci-physics/elk/elk-1.3.15.ebuild
new file mode 100644
index 0000000..214bbea
--- /dev/null
+++ b/sci-physics/elk/elk-1.3.15.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-1.0[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
+}
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2011-07-01 7:13 Honza Macháček
0 siblings, 0 replies; 11+ messages in thread
From: Honza Macháček @ 2011-07-01 7:13 UTC (permalink / raw
To: gentoo-commits
commit: 7654e836775584075030f6eb58f73432a7f5af39
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Fri Jul 1 07:13:31 2011 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Fri Jul 1 07:13:31 2011 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=7654e836
Metadata for sci-physics/elk added to appease repoman.
---
sci-physics/elk/metadata.xml | 13 +++++++++++++
1 files changed, 13 insertions(+), 0 deletions(-)
diff --git a/sci-physics/elk/metadata.xml b/sci-physics/elk/metadata.xml
new file mode 100644
index 0000000..7773d81
--- /dev/null
+++ b/sci-physics/elk/metadata.xml
@@ -0,0 +1,13 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+<herd>sci</herd>
+<longdescription lang="en">
+Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. The code is freely available under the GNU General Public License.
+</longdescription>
+<use>
+ <flag name="libxc">
+ Use sci-libs/libxc library of exchange-correlation functionals by ETSF.
+ </flag>
+</use>
+</pkgmetadata>
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2011-12-14 16:21 Honza Macháček
0 siblings, 0 replies; 11+ messages in thread
From: Honza Macháček @ 2011-12-14 16:21 UTC (permalink / raw
To: gentoo-commits
commit: 316c57cc9f8d593d5102e3559c292d87b5120fbc
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Wed Dec 14 16:21:36 2011 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Wed Dec 14 16:21:36 2011 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=316c57cc
sci-physics/elk adapted to accept sci-libs/libxc-1.1.0 and upgraded to 1.4.5
---
sci-physics/elk/ChangeLog | 9 +++++++++
sci-physics/elk/elk-1.3.15.ebuild | 2 +-
.../elk/{elk-1.3.15.ebuild => elk-1.4.5.ebuild} | 2 +-
3 files changed, 11 insertions(+), 2 deletions(-)
diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
index 558ea51..34c82fc 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/elk-1.3.15.ebuild b/sci-physics/elk/elk-1.3.15.ebuild
index 214bbea..ac1b4f0 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="${RDEPEND}
dev-util/pkgconfig"
diff --git a/sci-physics/elk/elk-1.3.15.ebuild b/sci-physics/elk/elk-1.4.5.ebuild
similarity index 98%
copy from sci-physics/elk/elk-1.3.15.ebuild
copy to sci-physics/elk/elk-1.4.5.ebuild
index 214bbea..ac1b4f0 100644
--- a/sci-physics/elk/elk-1.3.15.ebuild
+++ b/sci-physics/elk/elk-1.4.5.ebuild
@@ -17,7 +17,7 @@ IUSE="-debug lapack libxc mpi openmp test"
RDEPEND="lapack? ( virtual/blas
virtual/lapack )
- libxc? ( =sci-libs/libxc-1.0[fortran] )
+ libxc? ( =sci-libs/libxc-1*[fortran] )
mpi? ( virtual/mpi )"
DEPEND="${RDEPEND}
dev-util/pkgconfig"
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2012-07-07 21:34 Honza Macháček
0 siblings, 0 replies; 11+ messages in thread
From: Honza Macháček @ 2012-07-07 21:34 UTC (permalink / raw
To: gentoo-commits
commit: 513f36486cc1bb5173a9a8628ca502d3f2f10467
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Sat Jul 7 21:32:49 2012 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Sat Jul 7 21:32:49 2012 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=513f3648
The version of sci-physics/elk bumped to 1.4.22, the old ones removed.
---
sci-physics/elk/ChangeLog | 5 ++
sci-physics/elk/elk-1.4.22.ebuild | 115 +++++++++++++++++++++++++++++++++++++
2 files changed, 120 insertions(+), 0 deletions(-)
diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
index b184d1c..9a96a38 100644
--- a/sci-physics/elk/ChangeLog
+++ b/sci-physics/elk/ChangeLog
@@ -2,6 +2,11 @@
# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*elk-1.4.22 (07 Jul 2012)
+
+ 07 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-1.4.22.ebuild:
+ Version bump to 1.4.22
+
*elk-1.4.18 (18 Apr 2012)
18 Apr 2012; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-1.4.18.ebuild:
diff --git a/sci-physics/elk/elk-1.4.22.ebuild b/sci-physics/elk/elk-1.4.22.ebuild
new file mode 100644
index 0000000..27b3f3a
--- /dev/null
+++ b/sci-physics/elk/elk-1.4.22.ebuild
@@ -0,0 +1,115 @@
+# Copyright 1999-2012 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI="4"
+
+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 perl test"
+
+RDEPEND="lapack? ( virtual/blas
+ virtual/lapack )
+ libxc? ( =sci-libs/libxc-1*[fortran] )
+ mpi? ( virtual/mpi )"
+DEPEND="${RDEPEND}
+ perl? ( dev-lang/perl )
+ dev-util/pkgconfig"
+
+DOCS=( README )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ export CXX="mpic++"
+ else
+ tc-export FC F77 CC CXX
+ fi
+
+ if use openmp; then
+ FORTRAN_NEED_OPENMP=1
+ fi
+
+ fortran-2_pkg_setup
+
+ if use openmp; then
+ export FC="${FC} -fopenmp"
+ export F77="${F77} -fopenmp"
+ export CC="${CC} -fopenmp"
+ export CXX="${CXX} -fopenmp"
+ 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/' "${S}/src/Makefile"
+ fi
+}
+
+src_configure() {
+ FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O3 -funroll-loops -ffast-math}}"
+ FCFLAGS="${FCFLAGS} -I/usr/include -I/usr/$(get_libdir)/finclude"
+ CFLAGS="${CFLAGS:- -O3 -funroll-loops -ffast-math}"
+ CXXFLAGS="${CXXFLAGS:- ${CFLAGS}}"
+ export FCFLAGS CFLAGS CXXFLAGS
+ echo "MAKE = make" > make.inc
+ echo "F90 = $FC" >> make.inc
+ echo "F90_OPTS = $FCFLAGS" >> make.inc
+ echo "F77 = $FC" >> make.inc
+ echo "F77_OPTS = $FCFLAGS" >> make.inc
+ echo "CC = ${CC}" >> make.inc
+ echo "CXX = ${CXX}" >> make.inc
+ echo "CFLAGS = ${CFLAGS}" >> make.inc
+ echo "CXXFLAGS = ${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/protex src/eos/eos src/spacegroup/spacegroup
+ dobin utilities/elk-bands
+ use perl && dobin utilities/xps_exc.pl utilities/se.pl
+ 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
+}
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2013-02-21 22:56 Justin Lecher
0 siblings, 0 replies; 11+ messages in thread
From: Justin Lecher @ 2013-02-21 22:56 UTC (permalink / raw
To: gentoo-commits
commit: 0ee603f70316fcfea6f41ecaf3ba1d5340ddb024
Author: Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Thu Feb 21 22:53:52 2013 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Thu Feb 21 22:53:52 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=0ee603f7
sci-physics/elk: Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config; add missing dep on virtual/pkgconfig; cleaning of ebuild
Package-Manager: portage-2.2.0_alpha163
---
sci-physics/elk/ChangeLog | 6 ++-
sci-physics/elk/elk-1.4.22.ebuild | 92 +++++++++++++++++-------------------
sci-physics/elk/metadata.xml | 10 ++--
3 files changed, 53 insertions(+), 55 deletions(-)
diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
index 9a96a38..996267a 100644
--- a/sci-physics/elk/ChangeLog
+++ b/sci-physics/elk/ChangeLog
@@ -1,7 +1,11 @@
# ChangeLog for sci-physics/elk
-# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 21 Feb 2013; Justin Lecher <jlec@gentoo.org> elk-1.4.22.ebuild, metadata.xml:
+ Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
+ add missing dep on virtual/pkgconfig; cleaning of ebuild
+
*elk-1.4.22 (07 Jul 2012)
07 Jul 2012; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-1.4.22.ebuild:
diff --git a/sci-physics/elk/elk-1.4.22.ebuild b/sci-physics/elk/elk-1.4.22.ebuild
index 27b3f3a..908a24a 100644
--- a/sci-physics/elk/elk-1.4.22.ebuild
+++ b/sci-physics/elk/elk-1.4.22.ebuild
@@ -1,12 +1,12 @@
-# Copyright 1999-2012 Gentoo Foundation
+# Copyright 1999-2013 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
-EAPI="4"
+EAPI=5
-inherit eutils fortran-2 multilib toolchain-funcs
+inherit eutils flag-o-matic fortran-2 multilib toolchain-funcs
-DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW) code with advanced features."
+DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW)"
HOMEPAGE="http://elk.sourceforge.net/"
SRC_URI="mirror://sourceforge/${PN}/${P}.tgz"
@@ -15,13 +15,15 @@ SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="-debug lapack libxc mpi openmp perl test"
-RDEPEND="lapack? ( virtual/blas
+RDEPEND="
+ lapack? (
+ virtual/blas
virtual/lapack )
libxc? ( =sci-libs/libxc-1*[fortran] )
mpi? ( virtual/mpi )"
DEPEND="${RDEPEND}
perl? ( dev-lang/perl )
- dev-util/pkgconfig"
+ virtual/pkgconfig"
DOCS=( README )
@@ -38,65 +40,60 @@ pkg_setup() {
tc-export FC F77 CC CXX
fi
- if use openmp; then
- FORTRAN_NEED_OPENMP=1
- fi
+ use openmp && FORTRAN_NEED_OPENMP=1
fortran-2_pkg_setup
- if use openmp; then
- export FC="${FC} -fopenmp"
- export F77="${F77} -fopenmp"
- export CC="${CC} -fopenmp"
- export CXX="${CXX} -fopenmp"
- fi
+ use openmp && append-flags -fopenmp
}
src_prepare() {
+ rm -rf src/{BLAS,LAPACK} || die
if use libxc; then
- sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile"
+ sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile" || die
fi
if use mpi; then
- sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile"
+ sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile" || die
fi
+
+ sed \
+ -e "s: -o : ${LDFLAGS} -o :g" \
+ -i src/{,eos,spacegroup}/Makefile || die
}
src_configure() {
- FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O3 -funroll-loops -ffast-math}}"
- FCFLAGS="${FCFLAGS} -I/usr/include -I/usr/$(get_libdir)/finclude"
- CFLAGS="${CFLAGS:- -O3 -funroll-loops -ffast-math}"
- CXXFLAGS="${CXXFLAGS:- ${CFLAGS}}"
- export FCFLAGS CFLAGS CXXFLAGS
- echo "MAKE = make" > make.inc
- echo "F90 = $FC" >> make.inc
- echo "F90_OPTS = $FCFLAGS" >> make.inc
- echo "F77 = $FC" >> make.inc
- echo "F77_OPTS = $FCFLAGS" >> make.inc
- echo "CC = ${CC}" >> make.inc
- echo "CXX = ${CXX}" >> make.inc
- echo "CFLAGS = ${CFLAGS}" >> make.inc
- echo "CXXFLAGS = ${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 = $(pkg-config --libs lapack)" >> make.inc
- else
- echo "LIB_LPK = lapack.a blas.a" >> make.inc
- fi
- echo "LIB_FFT = fftlib.a" >> make.inc
+ append-fflags -I/usr/include -I/usr/$(get_libdir)/finclude
+
+ cat > make.inc <<- EOF
+ MAKE = make
+ F90 = $(tc-getFC)
+ F90_OPTS = ${FCFLAGS}
+ F77 = $(tc-getF77)
+ F77_OPTS = ${FFLAGS}
+ CC = $(tc-getCC)
+ CXX = $(tc-getCXX)
+ CFLAGS = ${CFLAGS}
+ CXXFLAGS = ${CXXFLAGS}
+ LD = $(tc-getLD)
+ AR = $(tc-getAR)
+ LIB_SYS =
+ LIB_LPK = $(pkg-config --libs lapack)
+ LIB_FFT = fftlib.a
+ EOF
+
if use libxc; then
echo "LIB_XC = -L/usr/$(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"
-}
+MAKEOPTS+=" -j1"
-src_test() {
- emake test
+src_compile() {
+ emake -C src fft
+ emake -C src elk
+ emake -C src/eos
+ emake -C src/spacegroup
}
src_install() {
@@ -108,8 +105,5 @@ src_install() {
dodoc $doc
done
insinto /usr/share/${P}
- doins -r species
- doins -r utilities
- doins -r examples
- doins -r tests
+ doins -r species utilities examples tests
}
diff --git a/sci-physics/elk/metadata.xml b/sci-physics/elk/metadata.xml
index 1ad6121..992e407 100644
--- a/sci-physics/elk/metadata.xml
+++ b/sci-physics/elk/metadata.xml
@@ -1,13 +1,13 @@
<?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">
+ <herd>sci-physics</herd>
+ <longdescription lang="en">
Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. The code is freely available under the GNU General Public License.
</longdescription>
-<use>
- <flag name="libxc">
+ <use>
+ <flag name="libxc">
Use sci-libs/libxc library of exchange-correlation functionals by ETSF.
</flag>
-</use>
+ </use>
</pkgmetadata>
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2013-02-21 22:56 Justin Lecher
0 siblings, 0 replies; 11+ messages in thread
From: Justin Lecher @ 2013-02-21 22:56 UTC (permalink / raw
To: gentoo-commits
commit: 65ac100c81b193ad82841bc9ffe7b69426294743
Author: Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Thu Feb 21 22:56:23 2013 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Thu Feb 21 22:56:23 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=65ac100c
sci-physics/elk: Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config; add missing dep on virtual/pkgconfig; cleaning of ebuild
Package-Manager: portage-2.2.0_alpha163
---
sci-physics/elk/ChangeLog | 2 +-
sci-physics/elk/elk-1.4.22.ebuild | 2 +-
2 files changed, 2 insertions(+), 2 deletions(-)
diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
index 996267a..28ac97d 100644
--- a/sci-physics/elk/ChangeLog
+++ b/sci-physics/elk/ChangeLog
@@ -2,7 +2,7 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
- 21 Feb 2013; Justin Lecher <jlec@gentoo.org> elk-1.4.22.ebuild, metadata.xml:
+ 21 Feb 2013; Justin Lecher <jlec@gentoo.org> elk-1.4.22.ebuild:
Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
add missing dep on virtual/pkgconfig; cleaning of ebuild
diff --git a/sci-physics/elk/elk-1.4.22.ebuild b/sci-physics/elk/elk-1.4.22.ebuild
index 908a24a..ab7cd8d 100644
--- a/sci-physics/elk/elk-1.4.22.ebuild
+++ b/sci-physics/elk/elk-1.4.22.ebuild
@@ -77,7 +77,7 @@ src_configure() {
LD = $(tc-getLD)
AR = $(tc-getAR)
LIB_SYS =
- LIB_LPK = $(pkg-config --libs lapack)
+ LIB_LPK = $($(tc-getPKG_CONFIG) --libs lapack)
LIB_FFT = fftlib.a
EOF
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2013-07-23 7:29 Honza Macháček
0 siblings, 0 replies; 11+ messages in thread
From: Honza Macháček @ 2013-07-23 7:29 UTC (permalink / raw
To: gentoo-commits
commit: 196316795959bbc75e9dc351d0d18bb4c7b21429
Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Tue Jul 23 07:28:50 2013 +0000
Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Tue Jul 23 07:28:50 2013 +0000
URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=19631679
sci-physics/elk updated to 2.1.25. OpenMP detection improved, python script installation added, obsolete usage of LIBDIR/finclude removed.
Package-Manager: portage-2.1.12.13
---
sci-physics/elk/ChangeLog | 7 ++
sci-physics/elk/elk-2.1.25.ebuild | 131 ++++++++++++++++++++++++++++++++++++++
sci-physics/elk/metadata.xml | 10 +++
3 files changed, 148 insertions(+)
diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
index 2a837bc..9f01d76 100644
--- a/sci-physics/elk/ChangeLog
+++ b/sci-physics/elk/ChangeLog
@@ -2,6 +2,13 @@
# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*elk-2.1.25 (23 Jul 2013)
+
+ 23 Jul 2013; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-2.1.25.ebuild,
+ metadata.xml:
+ Version bump to 2.1.25. OpenMP detection improved, python script installation
+ added, obsolete usage of LIBDIR/finclude removed.
+
18 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz> elk-1.4.22.ebuild:
The dependency on sci-libs/libxc adapted to its recent change in the upgrade
of sci-physics/abinit & friends.
diff --git a/sci-physics/elk/elk-2.1.25.ebuild b/sci-physics/elk/elk-2.1.25.ebuild
new file mode 100644
index 0000000..ebab9ff
--- /dev/null
+++ b/sci-physics/elk/elk-2.1.25.ebuild
@@ -0,0 +1,131 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+EAPI=5
+
+inherit eutils flag-o-matic fortran-2 multilib toolchain-funcs
+
+DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW)"
+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 perl python test"
+
+RDEPEND="
+ lapack? (
+ virtual/blas
+ virtual/lapack )
+ libxc? ( >=sci-libs/libxc-1.2.0-r1[fortran] )
+ perl? ( dev-lang/perl )
+ python? ( dev-lang/python )
+ mpi? ( virtual/mpi )"
+DEPEND="${RDEPEND}
+ virtual/pkgconfig"
+
+DOCS=( README )
+
+FORTRAN_STANDARD=90
+
+pkg_setup() {
+ # fortran-2.eclass does not handle mpi wrappers
+ if use mpi; then
+ export FC="mpif90"
+ export F77="mpif77"
+ export CC="mpicc"
+ export CXX="mpic++"
+ else
+ tc-export FC F77 CC CXX
+ fi
+
+ use openmp && FORTRAN_NEED_OPENMP=1
+
+ fortran-2_pkg_setup
+
+ if use openmp; then
+ # based on _fortran-has-openmp() of fortran-2.eclass
+ local openmp=""
+ local fcode=ebuild-openmp-flags.f
+ local _fc=$(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
+}
+
+src_prepare() {
+ rm -rf src/{BLAS,LAPACK} || die
+ if use libxc; then
+ sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile" || die
+ fi
+ if use mpi; then
+ sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile" || die
+ fi
+
+ sed \
+ -e "s: -o : ${LDFLAGS} -o :g" \
+ -i src/{,eos,spacegroup}/Makefile || die
+}
+
+src_configure() {
+ append-fflags -I/usr/include
+
+ cat > make.inc <<- EOF
+ MAKE = make
+ F90 = $(tc-getFC)
+ F90_OPTS = ${FCFLAGS}
+ F77 = $(tc-getF77)
+ F77_OPTS = ${FFLAGS}
+ CC = $(tc-getCC)
+ CXX = $(tc-getCXX)
+ CFLAGS = ${CFLAGS}
+ CXXFLAGS = ${CXXFLAGS}
+ LD = $(tc-getLD)
+ AR = $(tc-getAR)
+ LIB_SYS =
+ LIB_LPK = $($(tc-getPKG_CONFIG) --libs lapack)
+ LIB_FFT = fftlib.a
+ EOF
+
+ 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
+}
+
+MAKEOPTS+=" -j1"
+
+src_compile() {
+ emake -C src fft
+ emake -C src elk
+ emake -C src/eos
+ emake -C src/spacegroup
+}
+
+src_install() {
+ dobin src/elk src/protex src/eos/eos src/spacegroup/spacegroup
+ dobin utilities/elk-bands/elk-bands
+ use perl && dobin utilities/xps/xps_exc.pl utilities/wien2k-elk/se.pl
+ use python && dobin utilities/blocks2columns/blocks2columns.py
+ dodoc README
+ for doc in docs/*; do
+ dodoc $doc
+ done
+ insinto /usr/share/${P}
+ doins -r species utilities examples tests
+}
diff --git a/sci-physics/elk/metadata.xml b/sci-physics/elk/metadata.xml
index 992e407..a7ed67f 100644
--- a/sci-physics/elk/metadata.xml
+++ b/sci-physics/elk/metadata.xml
@@ -10,4 +10,14 @@ Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW)
Use sci-libs/libxc library of exchange-correlation functionals by ETSF.
</flag>
</use>
+ <use>
+ <flag name="perl">
+ Install perl scripts.
+ </flag>
+ </use>
+ <use>
+ <flag name="python">
+ Install python scripts.
+ </flag>
+ </use>
</pkgmetadata>
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2015-06-08 12:19 Justin Lecher
0 siblings, 0 replies; 11+ messages in thread
From: Justin Lecher @ 2015-06-08 12:19 UTC (permalink / raw
To: gentoo-commits
commit: 2645f06f33558a1a0646fd292a2d8f557e970e07
Author: Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Mon Jun 8 11:42:38 2015 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Mon Jun 8 11:42:38 2015 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=2645f06f
sci-physics/elk: Updating remote-id in metadata.xml
Package-Manager: portage-2.2.20
sci-physics/elk/ChangeLog | 6 ++++--
sci-physics/elk/metadata.xml | 3 +++
2 files changed, 7 insertions(+), 2 deletions(-)
diff --git a/sci-physics/elk/ChangeLog b/sci-physics/elk/ChangeLog
index 9f01d76..a1e52cc 100644
--- a/sci-physics/elk/ChangeLog
+++ b/sci-physics/elk/ChangeLog
@@ -1,7 +1,10 @@
# ChangeLog for sci-physics/elk
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+ 08 Jun 2015; Justin Lecher <jlec@gentoo.org> metadata.xml:
+ sci-physics/elk: Updating remote-id in metadata.xml
+
*elk-2.1.25 (23 Jul 2013)
23 Jul 2013; Honza Macháček <Hloupy.Honza@centrum.cz> +elk-2.1.25.ebuild,
@@ -43,4 +46,3 @@
failed tests miserably, even with a lot of segfaults. Using its internal
lapack with USE=-lapack, it looks well. Tested OK with USE="-lapack libxc mpi
openmp".
-
diff --git a/sci-physics/elk/metadata.xml b/sci-physics/elk/metadata.xml
index a7ed67f..ecc6af8 100644
--- a/sci-physics/elk/metadata.xml
+++ b/sci-physics/elk/metadata.xml
@@ -20,4 +20,7 @@ Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW)
Install python scripts.
</flag>
</use>
+ <upstream>
+ <remote-id type="sourceforge">elk</remote-id>
+ </upstream>
</pkgmetadata>
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2015-09-21 19:05 Justin Lecher
0 siblings, 0 replies; 11+ messages in thread
From: Justin Lecher @ 2015-09-21 19:05 UTC (permalink / raw
To: gentoo-commits
commit: 0da6329ec2ab9171b92ab9f5e36114053a3e0559
Author: Justin Lecher <jlec <AT> gentoo <DOT> org>
AuthorDate: Mon Sep 21 19:05:30 2015 +0000
Commit: Justin Lecher <jlec <AT> gentoo <DOT> org>
CommitDate: Mon Sep 21 19:05:30 2015 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=0da6329e
sci-physics/elk: Use python eclass
Package-Manager: portage-2.2.20.1
Signed-off-by: Justin Lecher <jlec <AT> gentoo.org>
sci-physics/elk/elk-2.1.25.ebuild | 10 +++++++---
1 file changed, 7 insertions(+), 3 deletions(-)
diff --git a/sci-physics/elk/elk-2.1.25.ebuild b/sci-physics/elk/elk-2.1.25.ebuild
index 94676a0..e521ac8 100644
--- a/sci-physics/elk/elk-2.1.25.ebuild
+++ b/sci-physics/elk/elk-2.1.25.ebuild
@@ -1,10 +1,12 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Id$
EAPI=5
-inherit eutils flag-o-matic fortran-2 multilib toolchain-funcs
+PYTHON_COMPAT=( python2_7 )
+
+inherit eutils flag-o-matic fortran-2 multilib toolchain-funcs python-single-r1
DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW)"
HOMEPAGE="http://elk.sourceforge.net/"
@@ -15,13 +17,15 @@ SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="-debug lapack libxc mpi openmp perl python test"
+REQUIRED_USE="${PYTHON_REQUIRED_USE}"
+
RDEPEND="
lapack? (
virtual/blas
virtual/lapack )
libxc? ( >=sci-libs/libxc-1.2.0-r1[fortran] )
perl? ( dev-lang/perl )
- python? ( dev-lang/python )
+ python? ( ${PYTHON_DEPS} )
mpi? ( virtual/mpi )"
DEPEND="${RDEPEND}
virtual/pkgconfig"
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2021-01-19 17:02 Andrew Ammerlaan
0 siblings, 0 replies; 11+ messages in thread
From: Andrew Ammerlaan @ 2021-01-19 17:02 UTC (permalink / raw
To: gentoo-commits
commit: 3f729d8c7925ec63dc22f70e42c73397db22b93d
Author: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
AuthorDate: Tue Jan 19 16:58:36 2021 +0000
Commit: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
CommitDate: Tue Jan 19 16:58:36 2021 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=3f729d8c
sci-physics/elk: add RESTRICT="!test? ( test )"
Package-Manager: Portage-3.0.13, Repoman-3.0.2
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> riseup.net>
sci-physics/elk/elk-1.4.22.ebuild | 4 +++-
sci-physics/elk/elk-2.1.25.ebuild | 4 +++-
2 files changed, 6 insertions(+), 2 deletions(-)
diff --git a/sci-physics/elk/elk-1.4.22.ebuild b/sci-physics/elk/elk-1.4.22.ebuild
index cf22468c1..daa3d4f53 100644
--- a/sci-physics/elk/elk-1.4.22.ebuild
+++ b/sci-physics/elk/elk-1.4.22.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2021 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=5
@@ -12,7 +12,9 @@ SRC_URI="mirror://sourceforge/${PN}/${P}.tgz"
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64 ~x86"
+
IUSE="-debug lapack libxc mpi openmp perl test"
+RESTRICT="!test? ( test )"
RDEPEND="
lapack? (
diff --git a/sci-physics/elk/elk-2.1.25.ebuild b/sci-physics/elk/elk-2.1.25.ebuild
index 39054114b..cef46a976 100644
--- a/sci-physics/elk/elk-2.1.25.ebuild
+++ b/sci-physics/elk/elk-2.1.25.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2015 Gentoo Foundation
+# Copyright 1999-2021 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=5
@@ -14,7 +14,9 @@ SRC_URI="mirror://sourceforge/${PN}/${P}.tgz"
LICENSE="GPL-3"
SLOT="0"
KEYWORDS="~amd64 ~x86"
+
IUSE="-debug lapack libxc mpi openmp perl python test"
+RESTRICT="!test? ( test )"
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
^ permalink raw reply related [flat|nested] 11+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-physics/elk/
@ 2021-02-01 2:57 Horea Christian
0 siblings, 0 replies; 11+ messages in thread
From: Horea Christian @ 2021-02-01 2:57 UTC (permalink / raw
To: gentoo-commits
commit: eb9b02cb123bd4e5e20bf9d0e3a783968e325a06
Author: Horea Christian <chr <AT> chymera <DOT> eu>
AuthorDate: Mon Feb 1 02:57:12 2021 +0000
Commit: Horea Christian <horea.christ <AT> gmail <DOT> com>
CommitDate: Mon Feb 1 02:57:12 2021 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=eb9b02cb
sci-physics/elk: dropped broken package with deprecated versions
Signed-off-by: Horea Christian <chr <AT> chymera.eu>
sci-physics/elk/elk-1.4.22.ebuild | 110 ------------------------------
sci-physics/elk/elk-2.1.25.ebuild | 136 --------------------------------------
sci-physics/elk/metadata.xml | 25 -------
3 files changed, 271 deletions(-)
diff --git a/sci-physics/elk/elk-1.4.22.ebuild b/sci-physics/elk/elk-1.4.22.ebuild
deleted file mode 100644
index daa3d4f53..000000000
--- a/sci-physics/elk/elk-1.4.22.ebuild
+++ /dev/null
@@ -1,110 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-inherit eutils flag-o-matic fortran-2 multilib toolchain-funcs
-
-DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW)"
-HOMEPAGE="http://elk.sourceforge.net/"
-SRC_URI="mirror://sourceforge/${PN}/${P}.tgz"
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-
-IUSE="-debug lapack libxc mpi openmp perl test"
-RESTRICT="!test? ( test )"
-
-RDEPEND="
- lapack? (
- virtual/blas
- virtual/lapack )
- libxc? ( >=sci-libs/libxc-1.2.0-r1[fortran] )
- mpi? ( virtual/mpi )"
-DEPEND="${RDEPEND}
- perl? ( dev-lang/perl )
- virtual/pkgconfig"
-
-DOCS=( README )
-
-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
-
- use openmp && append-flags -fopenmp
-}
-
-src_prepare() {
- rm -rf src/{BLAS,LAPACK} || die
- if use libxc; then
- sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile" || die
- fi
- if use mpi; then
- sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile" || die
- fi
-
- sed \
- -e "s: -o : ${LDFLAGS} -o :g" \
- -i src/{,eos,spacegroup}/Makefile || die
-}
-
-src_configure() {
- append-fflags -I/usr/include -I/usr/$(get_libdir)/finclude
-
- cat > make.inc <<- EOF
- MAKE = make
- F90 = $(tc-getFC)
- F90_OPTS = ${FCFLAGS}
- F77 = $(tc-getF77)
- F77_OPTS = ${FFLAGS}
- CC = $(tc-getCC)
- CXX = $(tc-getCXX)
- CFLAGS = ${CFLAGS}
- CXXFLAGS = ${CXXFLAGS}
- LD = $(tc-getLD)
- AR = $(tc-getAR)
- LIB_SYS =
- LIB_LPK = $($(tc-getPKG_CONFIG) --libs lapack)
- LIB_FFT = fftlib.a
- EOF
-
- 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
-}
-
-MAKEOPTS+=" -j1"
-
-src_compile() {
- emake -C src fft
- emake -C src elk
- emake -C src/eos
- emake -C src/spacegroup
-}
-
-src_install() {
- dobin src/elk src/protex src/eos/eos src/spacegroup/spacegroup
- dobin utilities/elk-bands
- use perl && dobin utilities/xps_exc.pl utilities/se.pl
- dodoc README
- for doc in docs/*; do
- dodoc $doc
- done
- insinto /usr/share/${P}
- doins -r species utilities examples tests
-}
diff --git a/sci-physics/elk/elk-2.1.25.ebuild b/sci-physics/elk/elk-2.1.25.ebuild
deleted file mode 100644
index cef46a976..000000000
--- a/sci-physics/elk/elk-2.1.25.ebuild
+++ /dev/null
@@ -1,136 +0,0 @@
-# Copyright 1999-2021 Gentoo Authors
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-PYTHON_COMPAT=( python2_7 )
-
-inherit eutils flag-o-matic fortran-2 multilib toolchain-funcs python-single-r1
-
-DESCRIPTION="All-electron full-potential linearised augmented-plane wave (FP-LAPW)"
-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 perl python test"
-RESTRICT="!test? ( test )"
-
-REQUIRED_USE="${PYTHON_REQUIRED_USE}"
-
-RDEPEND="
- lapack? (
- virtual/blas
- virtual/lapack )
- libxc? ( >=sci-libs/libxc-1.2.0-r1[fortran] )
- perl? ( dev-lang/perl )
- python? ( ${PYTHON_DEPS} )
- mpi? ( virtual/mpi )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig"
-
-DOCS=( README )
-
-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
-}
-
-src_prepare() {
- rm -rf src/{BLAS,LAPACK} || die
- if use libxc; then
- sed -i -e's/^\(SRC_libxc =\)/#\1/' "${S}/src/Makefile" || die
- fi
- if use mpi; then
- sed -i -e's/^\(SRC_mpi =\)/#\1/' "${S}/src/Makefile" || die
- fi
-
- sed \
- -e "s: -o : ${LDFLAGS} -o :g" \
- -i src/{,eos,spacegroup}/Makefile || die
-}
-
-src_configure() {
- append-fflags -I/usr/include
-
- cat > make.inc <<- EOF
- MAKE = make
- F90 = $(tc-getFC)
- F90_OPTS = ${FCFLAGS}
- F77 = $(tc-getF77)
- F77_OPTS = ${FFLAGS}
- CC = $(tc-getCC)
- CXX = $(tc-getCXX)
- CFLAGS = ${CFLAGS}
- CXXFLAGS = ${CXXFLAGS}
- LD = $(tc-getLD)
- AR = $(tc-getAR)
- LIB_SYS =
- LIB_LPK = $($(tc-getPKG_CONFIG) --libs lapack)
- LIB_FFT = fftlib.a
- EOF
-
- 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
-}
-
-MAKEOPTS+=" -j1"
-
-src_compile() {
- emake -C src fft
- emake -C src elk
- emake -C src/eos
- emake -C src/spacegroup
-}
-
-src_install() {
- dobin src/elk src/protex src/eos/eos src/spacegroup/spacegroup
- dobin utilities/elk-bands/elk-bands
- use perl && dobin utilities/xps/xps_exc.pl utilities/wien2k-elk/se.pl
- use python && dobin utilities/blocks2columns/blocks2columns.py
- dodoc README
- for doc in docs/*; do
- dodoc $doc
- done
- insinto /usr/share/${P}
- doins -r species utilities examples tests
-}
diff --git a/sci-physics/elk/metadata.xml b/sci-physics/elk/metadata.xml
deleted file mode 100644
index d00045595..000000000
--- a/sci-physics/elk/metadata.xml
+++ /dev/null
@@ -1,25 +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">
-Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. The code is freely available under the GNU General Public License.
-</longdescription>
- <use>
- <flag name="libxc">
-Use sci-libs/libxc library of exchange-correlation functionals by ETSF.
-</flag>
- <flag name="perl">
-Install perl scripts.
-</flag>
- <flag name="python">
-Install python scripts.
-</flag>
- </use>
- <upstream>
- <remote-id type="sourceforge">elk</remote-id>
- </upstream>
-</pkgmetadata>
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