commit: 5f3bbdd655e095639112920670142a829ec65683
Author: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
AuthorDate: Fri Jan 15 20:04:29 2021 +0000
Commit: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
CommitDate: Fri Jan 15 20:04:29 2021 +0000
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 <andrewammerlaan <AT> 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..000000000
--- 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 11:22:23.000000000 +0000
-+++ openmx3.7/source/makefile 2013-06-18 11:36:31.118716378 +0000
-@@ -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
-+ $(FC) -c solve_evp_complex.f90 -o solve_evp_complex.o
diff --git a/sci-physics/openmx/openmx-3.6.ebuild
b/sci-physics/openmx/openmx-3.6.ebuild
deleted file mode 100644
index 4da849ef5..000000000
--- a/sci-physics/openmx/openmx-3.6.ebuild
+++ /dev/null
@@ -1,96 +0,0 @@
-# Copyright 1999-2014 Gentoo Foundation
-# Distributed under the terms of the GNU General Public License v2
-
-EAPI=5
-
-inherit eutils multilib toolchain-funcs
-
-DESCRIPTION="Material eXplorer"
-HOMEPAGE="http://www.openmx-square.org/";
-SRC_URI="
- http://www.openmx-square.org/${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-matic fortran-2
DESCRIPTION="Material eXplorer"
-HOMEPAGE="http://www.openmx-square.org/";
-SRC_URI="
- http://www.openmx-square.org/${PN}${PV%.[0-9]}.tar.gz
- http://www.openmx-square.org/bugfixed/${PATCHDATE}/patch${PV}.tar.gz";
+HOMEPAGE="http://www.openmx-square.org/"; # no https, SSL invalid
+SRC_URI="http://t-ozaki.issp.u-tokyo.ac.jp/${PN}${PV}.tar.gz";
LICENSE="GPL-3"
SLOT="0"
-KEYWORDS="~amd64 ~x86"
-IUSE="-debug mpi openmp test"
+KEYWORDS=""
+
+IUSE="debug 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%.[0-9]}"
+ virtual/mpi
+ sci-libs/fftw:3.0[mpi,openmp?]"
+DEPEND="${RDEPEND}"
+BDEPEND="virtual/pkgconfig"
-MAKEOPTS+=" -j1"
+S="${WORKDIR}/${PN}${PV}/source"
FORTRAN_STANDARD=90
@@ -41,13 +36,8 @@ pkg_setup() {
fi
export FC_LIB
- if use mpi; then
- export CC="mpicc"
- export FC="mpif90"
- else
- tc-export CC
- tc-export FC
- fi
+ export CC="mpicc"
+ export FC="mpif90"
if use openmp; then FORTRAN_NEED_OPENMP=1; fi
@@ -107,63 +97,54 @@ pkg_setup() {
}
-src_prepare() {
- cd "${WORKDIR}"
- mv *.[hc] "${S}"/source
- epatch "${FILESDIR}/3.7-fortran_objects.patch"
-}
-
src_configure() {
local FFTW_FLAVOUR=fftw3
if use openmp; then
FFTW_FLAVOUR=fftw3_omp
else
- export CFLAGS="${CFLAGS} -Dnoomp"
- fi
- if use mpi; then
- FFTW_FLAVOUR=fftw3_mpi
- else
- export CFLAGS="${CFLAGS} -Dnompi"
+ append-cflag -Dnoomp
fi
- CFLAGS="${CFLAGS} $($(tc-getPKG_CONFIG) --cflags lapack)"
- CFLAGS="${CFLAGS} $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})"
- export CFLAGS
+ append-cflags $($(tc-getPKG_CONFIG) --cflags lapack)
+ append-cflags $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})
- FCFLAGS="${FCFLAGS} -I/usr/include"
- FCFLAGS="${FCFLAGS} $($(tc-getPKG_CONFIG) --cflags lapack)"
- FCFLAGS="${FCFLAGS} $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})"
- export FCFLAGS
+ append-fflags -I/usr/include
+ append-fflags $($(tc-getPKG_CONFIG) --cflags lapack)
+ append-fflags $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})
+
+ # otherwise we get Error: Rank mismatch between actual argument
+ # at (1) and actual argument at (2) (rank-1 and scalar)
+ append-fflags -fallow-argument-mismatch
local MX_LIB="$($(tc-getPKG_CONFIG) --static --libs lapack)"
MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs
${FFTW_FLAVOUR})"
- if use mpi; then
- MX_LIB="${MX_LIB} $(mpif90 -showme:link)"
- fi
+ MX_LIB="${MX_LIB} $(mpif90 -showme:link)"
sed \
-e "s%^CC *=.*$%CC = ${CC} ${CFLAGS}%" \
-e "s%^FC *=.*$%FC = ${FC} ${FCFLAGS}%" \
-e "s%^LIB *=.*$%LIB = ${MX_LIB} ${FC_LIB}%" \
- -i source/makefile || die
+ -i makefile || die
}
src_compile() {
- emake -C source
+ # does not properly parallelize
+ # file 1 says can't find file 2
+ # and at the same time file 2 can't find file 3
+ emake -j1
}
src_test() {
- cd work
+ cd ../work
../source/openmx -runtest || die
}
src_install() {
insinto /usr/share/${P}
- doins -r DFT_DATA13
- cd work
+ doins -r DFT_DATA19
+ 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
