[gentoo-commits] proj/sci:master commit in: sci-physics/openmx/
commit: e8f559a24eb6e60e1ffa71bebd3e318a19d911cb
Author: Andrew Ammerlaan gentoo org>
AuthorDate: Mon Jan 24 15:52:39 2022 +
Commit: Andrew Ammerlaan gentoo org>
CommitDate: Mon Jan 24 15:52:39 2022 +
URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=e8f559a2
sci-physics/openmx: bump to patch release
Package-Manager: Portage-3.0.30, Repoman-3.0.3
Signed-off-by: Andrew Ammerlaan gentoo.org>
...enmx-3.9.ebuild => openmx-3.9_p20211017.ebuild} | 44 --
1 file changed, 33 insertions(+), 11 deletions(-)
diff --git a/sci-physics/openmx/openmx-3.9.ebuild
b/sci-physics/openmx/openmx-3.9_p20211017.ebuild
similarity index 75%
rename from sci-physics/openmx/openmx-3.9.ebuild
rename to sci-physics/openmx/openmx-3.9_p20211017.ebuild
index e58af9665..2d1e50397 100644
--- a/sci-physics/openmx/openmx-3.9.ebuild
+++ b/sci-physics/openmx/openmx-3.9_p20211017.ebuild
@@ -1,17 +1,21 @@
-# Copyright 1999-2021 Gentoo Authors
+# Copyright 1999-2022 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
-EAPI=7
+EAPI=8
inherit toolchain-funcs flag-o-matic fortran-2
DESCRIPTION="Material eXplorer"
HOMEPAGE="http://www.openmx-square.org/"; # no https, SSL invalid
-SRC_URI="http://t-ozaki.issp.u-tokyo.ac.jp/${PN}${PV}.tar.gz";
+SRC_URI="
+ http://t-ozaki.issp.u-tokyo.ac.jp/${PN}${PV//_*}.tar.gz
+ http://www.openmx-square.org/bugfixed/21Oct17/patch${PV//_*}.9.tar.gz
+"
+S="${WORKDIR}/${PN}${PV//_*}/source"
LICENSE="GPL-3"
SLOT="0"
-KEYWORDS=""
+KEYWORDS="~amd64"
IUSE="debug openmp test"
RESTRICT="!test? ( test )"
@@ -20,12 +24,12 @@ RDEPEND="
virtual/blas
virtual/lapack
virtual/mpi
+ sci-libs/scalapack
+ sys-cluster/openmpi
sci-libs/fftw:3.0[mpi,openmp?]"
DEPEND="${RDEPEND}"
BDEPEND="virtual/pkgconfig"
-S="${WORKDIR}/${PN}${PV}/source"
-
FORTRAN_STANDARD=90
pkg_setup() {
@@ -65,7 +69,7 @@ pkg_setup() {
(( ${ret} )) || break
done
- rm -f "${code}.*"
+ rm "${code}."* || die
popd
if (( ${ret} )); then
@@ -86,7 +90,7 @@ pkg_setup() {
(( ${ret} )) || break
done
- rm -f "${code}.*"
+ rm "${code}."* || die
popd
if (( ${ret} )); then
@@ -98,18 +102,34 @@ pkg_setup() {
}
+src_unpack() {
+ unpack "${PN}${PV//_*}.tar.gz"
+ # copy patched files to source
+ cd "${S}" || die
+ unpack "patch${PV//_*}.9.tar.gz"
+}
+
src_configure() {
local FFTW_FLAVOUR=fftw3
if use openmp; then
FFTW_FLAVOUR=fftw3_omp
+ append-cflag -fopenmp
else
append-cflag -Dnoomp
fi
+ append-cflag -Dkcomp
+ append-cflag -ffast-math
append-cflags $($(tc-getPKG_CONFIG) --cflags lapack)
+ append-cflags $($(tc-getPKG_CONFIG) --cflags scalapack)
+ append-cflags $($(tc-getPKG_CONFIG) --cflags openmpi)
append-cflags $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})
append-fflags -I/usr/include
+ append-fflags -Dkcomp
+ append-fflags -ffast-math
append-fflags $($(tc-getPKG_CONFIG) --cflags lapack)
+ append-fflags $($(tc-getPKG_CONFIG) --cflags scalapack)
+ append-fflags $($(tc-getPKG_CONFIG) --cflags openmpi)
append-fflags $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})
# otherwise we get Error: Rank mismatch between actual argument
@@ -117,6 +137,8 @@ src_configure() {
append-fflags -fallow-argument-mismatch
local MX_LIB="$($(tc-getPKG_CONFIG) --static --libs lapack)"
+ MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs scalapack)"
+ MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs openmpi)"
MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs
${FFTW_FLAVOUR})"
MX_LIB="${MX_LIB} $(mpif90 -showme:link)"
@@ -135,17 +157,17 @@ src_compile() {
}
src_test() {
- cd ../work
+ cd ../work || die
../source/openmx -runtest || die
}
src_install() {
insinto /usr/share/${P}
doins -r DFT_DATA19
- cd ../work
+ cd ../work || die
insinto /usr/share/${P}/examples
doins -r *
- cd ../source
+ cd ../source || die
emake DESTDIR="${D}/usr/bin" install
dodoc "${S}/${PN}${PV%.?}.pdf"
use test && dodoc "${S}"/work/runtest.result
[gentoo-commits] proj/sci:master commit in: sci-physics/openmx/
commit: 9da418fa4949f411c0955f3f09d767e8a4aa61e6 Author: Andrew Ammerlaan gentoo org> AuthorDate: Thu Dec 16 10:54:33 2021 + Commit: Andrew Ammerlaan gentoo org> CommitDate: Thu Dec 16 10:54:33 2021 + URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=9da418fa sci-physics/openmx: drop UnusedInherits Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan gentoo.org> sci-physics/openmx/openmx-3.9.ebuild | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sci-physics/openmx/openmx-3.9.ebuild b/sci-physics/openmx/openmx-3.9.ebuild index ce72ba2f6..e58af9665 100644 --- a/sci-physics/openmx/openmx-3.9.ebuild +++ b/sci-physics/openmx/openmx-3.9.ebuild @@ -3,7 +3,7 @@ EAPI=7 -inherit multilib toolchain-funcs flag-o-matic fortran-2 +inherit toolchain-funcs flag-o-matic fortran-2 DESCRIPTION="Material eXplorer" HOMEPAGE="http://www.openmx-square.org/"; # no https, SSL invalid
[gentoo-commits] proj/sci:master commit in: sci-physics/openmx/
commit: 8a20cc3e965b8dab2e28f63c4246135b3ad04b02 Author: Andrew Ammerlaan riseup net> AuthorDate: Tue Jan 19 16:58:56 2021 + Commit: Andrew Ammerlaan riseup net> CommitDate: Tue Jan 19 16:58:56 2021 + URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=8a20cc3e sci-physics/openmx: add RESTRICT="!test? ( test )" Package-Manager: Portage-3.0.13, Repoman-3.0.2 Signed-off-by: Andrew Ammerlaan riseup.net> sci-physics/openmx/openmx-3.9.ebuild | 1 + 1 file changed, 1 insertion(+) diff --git a/sci-physics/openmx/openmx-3.9.ebuild b/sci-physics/openmx/openmx-3.9.ebuild index dd2aa4975..ce72ba2f6 100644 --- a/sci-physics/openmx/openmx-3.9.ebuild +++ b/sci-physics/openmx/openmx-3.9.ebuild @@ -14,6 +14,7 @@ SLOT="0" KEYWORDS="" IUSE="debug openmp test" +RESTRICT="!test? ( test )" RDEPEND=" virtual/blas
[gentoo-commits] proj/sci:master commit in: sci-physics/openmx/files/, sci-physics/openmx/
commit: 5f3bbdd655e095639112920670142a829ec65683
Author: Andrew Ammerlaan riseup net>
AuthorDate: Fri Jan 15 20:04:29 2021 +
Commit: Andrew Ammerlaan riseup net>
CommitDate: Fri Jan 15 20:04:29 2021 +
URL:https://gitweb.gentoo.org/proj/sci.git/commit/?id=5f3bbdd6
sci-physics/openmx: fix fetch, version bump
no keywords yet because compilation fails
at the end with some undefined references
Package-Manager: Portage-3.0.13, Repoman-3.0.2
Signed-off-by: Andrew Ammerlaan riseup.net>
sci-physics/openmx/files/3.7-fortran_objects.patch | 15
sci-physics/openmx/openmx-3.6.ebuild | 96 --
.../{openmx-3.7.8.ebuild => openmx-3.9.ebuild} | 87
3 files changed, 34 insertions(+), 164 deletions(-)
diff --git a/sci-physics/openmx/files/3.7-fortran_objects.patch
b/sci-physics/openmx/files/3.7-fortran_objects.patch
deleted file mode 100644
index 62521a4da..0
--- a/sci-physics/openmx/files/3.7-fortran_objects.patch
+++ /dev/null
@@ -1,15 +0,0 @@
-diff -Naurp openmx3.7.orig/source/makefile openmx3.7/source/makefile
openmx3.7.orig/source/makefile 2013-06-18 11:22:23.0 +
-+++ openmx3.7/source/makefile 2013-06-18 11:36:31.118716378 +
-@@ -818,8 +818,8 @@ TRAN_Set_SurfOverlap_NC.o: TRAN_Set_Surf
-
-
- elpa1.o: elpa1.f90
-- $(FC) -c elpa1.f90
-+ $(FC) -c elpa1.f90 -o elpa1.o
- solve_evp_real.o: solve_evp_real.f90
-- $(FC) -c solve_evp_real.f90
-+ $(FC) -c solve_evp_real.f90 -o solve_evp_real.o
- solve_evp_complex.o: solve_evp_complex.f90
-- $(FC) -c solve_evp_complex.f90
-+ $(FC) -c solve_evp_complex.f90 -o solve_evp_complex.o
diff --git a/sci-physics/openmx/openmx-3.6.ebuild
b/sci-physics/openmx/openmx-3.6.ebuild
deleted file mode 100644
index 4da849ef5..0
--- a/sci-physics/openmx/openmx-3.6.ebuild
+++ /dev/null
@@ -1,96 +0,0 @@
-# Copyright 1999-2014 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-inherit eutils multilib toolchain-funcs
-
-DESCRIPTION="Material eXplorer"
-HOMEPAGE="http://www.openmx-square.org/";
-SRC_URI="
- http://www.openmx-square.org/${PN}${PV}.tar.gz
- http://www.openmx-square.org/bugfixed/11Nov14/patch${PV}.1.tar.gz";
-
-LICENSE="GPL-3"
-SLOT="0"
-KEYWORDS="~amd64 ~x86"
-IUSE="-debug mpi openmp test"
-
-RDEPEND="
- virtual/blas
- virtual/lapack
- sci-libs/fftw:3.0[mpi?,openmp?]
- mpi? ( virtual/mpi )"
-DEPEND="${RDEPEND}
- virtual/pkgconfig"
-
-S="${WORKDIR}/${PN}${PV}"
-
-pkg_setup() {
- if use mpi; then
- export CC="mpicc"
- else
- tc-export CC
- fi
-
- if use openmp; then
- if tc-has-openmp; then
- export CC="${CC} -fopenmp"
- else
- die "Please switch to an openmp compatible compiler"
- fi
- fi
-}
-
-src_prepare() {
- cd "${WORKDIR}"
- mv *.out "${PN}${PV}"/work/input_example
- mv *.[hc] "${PN}${PV}"/source
-}
-
-src_configure() {
- local FFTW_FLAVOUR=fftw3
- if use openmp; then
- FFTW_FLAVOUR=fftw3_omp
- else
- export CFLAGS="${CFLAGS} -Dnoomp"
- fi
- if use mpi; then
- FFTW_FLAVOUR=fftw3_mpi
- else
- export CFLAGS="${CFLAGS} -Dnompi"
- fi
- CFLAGS="${CFLAGS} $($(tc-getPKG_CONFIG) --cflags lapack)"
- CFLAGS="${CFLAGS} $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})"
- export CFLAGS
-
- local MX_LIB="$($(tc-getPKG_CONFIG) --static --libs lapack)"
- local MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs
${FFTW_FLAVOUR})"
-
- sed \
- -e "s%^CC *=.*$%CC = ${CC} ${CFLAGS}%" \
- -e "s%^LIB *=.*$%LIB = ${MX_LIB}%" \
- -i source/makefile || die
-}
-
-src_compile() {
- emake -C source
-}
-
-src_test() {
- cd work
- ../source/openmx -runtest || die
-}
-
-src_install() {
- insinto /usr/share/${P}
- doins -r DFT_DATA11
- cd work
- insinto /usr/share/${P}/examples
- doins -r *
- cd ../source
- dodir /usr/bin
- emake DESTDIR="${D}/usr/bin" install
- dodoc "${S}/${PN}${PV}.pdf"
- use test && dodoc "${S}"/work/runtest.result
-}
diff --git a/sci-physics/openmx/openmx-3.7.8.ebuild
b/sci-physics/openmx/openmx-3.9.ebuild
similarity index 62%
rename from sci-physics/openmx/openmx-3.7.8.ebuild
rename to sci-physics/openmx/openmx-3.9.ebuild
index 3a9758c85..dd2aa4975 100644
--- a/sci-physics/openmx/openmx-3.7.8.ebuild
+++ b/sci-physics/openmx/openmx-3.9.ebuild
@@ -1,34 +1,29 @@
-# Copyright 1999-2014 Gentoo Foundation
+# Copyright 1999-2021 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
-EAPI=5
+EAPI=7
-inherit eutils multilib toolchain-funcs fortran-2
-
-PATCHDATE="14Feb17"
+inherit multilib toolchain-funcs flag-o
[gentoo-commits] proj/sci:master commit in: sci-physics/openmx/
commit: 7991408e4a0ac2c51c0f76b5eee00452d7b9e4ac
Author: Honza Macháček centrum cz>
AuthorDate: Mon Jun 2 14:04:33 2014 +
Commit: Honza Macháček centrum cz>
CommitDate: Mon Jun 2 14:04:33 2014 +
URL:
http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=7991408e
sci-physics/openmx bumped to the version 3.7.8
Package-Manager: portage-2.2.10
---
sci-physics/openmx/ChangeLog| 8 +++-
sci-physics/openmx/{openmx-3.7.6.ebuild => openmx-3.7.8.ebuild} | 2 +-
2 files changed, 8 insertions(+), 2 deletions(-)
diff --git a/sci-physics/openmx/ChangeLog b/sci-physics/openmx/ChangeLog
index e0852b2..7ddb2f4 100644
--- a/sci-physics/openmx/ChangeLog
+++ b/sci-physics/openmx/ChangeLog
@@ -1,7 +1,13 @@
# ChangeLog for sci-physics/openmx
-# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2
+# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*openmx-3.7.8 (02 Jun 2014)
+
+ 02 Jun 2014; Honza Macháček -openmx-3.7.6.ebuild,
+ +openmx-3.7.8.ebuild:
+ Version bumped to 3.7.8
+
*openmx-3.7.6 (19 Sep 2013)
19 Sep 2013; Honza Macháček -openmx-3.7.4.ebuild,
diff --git a/sci-physics/openmx/openmx-3.7.6.ebuild
b/sci-physics/openmx/openmx-3.7.8.ebuild
similarity index 99%
rename from sci-physics/openmx/openmx-3.7.6.ebuild
rename to sci-physics/openmx/openmx-3.7.8.ebuild
index 45f1f11..d10da70 100644
--- a/sci-physics/openmx/openmx-3.7.6.ebuild
+++ b/sci-physics/openmx/openmx-3.7.8.ebuild
@@ -6,7 +6,7 @@ EAPI=5
inherit eutils multilib toolchain-funcs fortran-2
-PATCHDATE="13Sep01"
+PATCHDATE="14Feb17"
DESCRIPTION="Material eXplorer using DFT, NC pseudopotentials, and
pseudo-atomic localized basis functions"
HOMEPAGE="http://www.openmx-square.org/";
