diff options
Diffstat (limited to 'sci-physics')
| -rw-r--r-- | sci-physics/openmx/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-physics/openmx/files/3.7-fortran_objects.patch | 15 | ||||
| -rw-r--r-- | sci-physics/openmx/openmx-3.7.3.ebuild | 161 |
3 files changed, 183 insertions, 0 deletions
diff --git a/sci-physics/openmx/ChangeLog b/sci-physics/openmx/ChangeLog index bf95c840b..e6d94d055 100644 --- a/sci-physics/openmx/ChangeLog +++ b/sci-physics/openmx/ChangeLog @@ -2,6 +2,13 @@ # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*openmx-3.7.3 (18 Jun 2013) + + 18 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz> +openmx-3.7.3.ebuild, + +files/3.7-fortran_objects.patch: + Added 3.7.3 version, played a bit with the detection of the openMP support, + struggled with the linking of C code with Fortran bits when using MPI. + 03 Mar 2013; Justin Lecher <jlec@gentoo.org> openmx-3.6.ebuild: Move to EAPI=5 and shorten DESCRIPTION diff --git a/sci-physics/openmx/files/3.7-fortran_objects.patch b/sci-physics/openmx/files/3.7-fortran_objects.patch new file mode 100644 index 000000000..62521a4da --- /dev/null +++ b/sci-physics/openmx/files/3.7-fortran_objects.patch @@ -0,0 +1,15 @@ +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-3.7.3.ebuild b/sci-physics/openmx/openmx-3.7.3.ebuild new file mode 100644 index 000000000..f6e7aef62 --- /dev/null +++ b/sci-physics/openmx/openmx-3.7.3.ebuild @@ -0,0 +1,161 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=5 + +inherit eutils multilib toolchain-funcs fortran-2 + +DESCRIPTION="Material eXplorer using DFT, NC pseudopotentials, and pseudo-atomic localized basis functions" +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/13June03/patch${PV}.tar.gz" + +LICENSE="GPL-3" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="-debug mpi openmp test" + +RDEPEND=" + virtual/blas + virtual/lapack + sci-libs/fftw:3.0[mpi?,openmp?] + mpi? ( virtual/mpi )" +DEPEND="${RDEPEND} + virtual/pkgconfig" + +S="${WORKDIR}/${PN}${PV%.[0-9]}" + +MAKEOPTS+=" -j1" + +FORTRAN_STANDARD=90 + +pkg_setup() { + if use mpi; then + export CC="mpicc" + export FC="mpif90" + else + tc-export CC + tc-export FC + fi + + if use openmp; then FORTRAN_NEED_OPENMP=1; fi + + fortran-2_pkg_setup + + if use openmp; then + # based on _fortran-has-openmp() of fortran-2.eclass + local code=ebuild-openmp-flags + local ret + local openmp + + pushd "${T}" + cat <<- EOF > "${code}.c" + # include <omp.h> + main () { + int nthreads; + nthreads=omp_get_num_threads(); + } + EOF + + for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do + ${CC} ${openmp} "${code}.c" -o "${code}.o" &>> "${T}"/_c_compile_test.log + ret=$? + (( ${ret} )) || break + done + + rm -f "${code}.*" + popd + + if (( ${ret} )); then + die "Please switch to an openmp compatible C compiler" + else + export CC="${CC} ${openmp}" + fi + + pushd "${T}" + cat <<- EOF > "${code}.f" + 1 call omp_get_num_threads + 2 end + EOF + + for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do + ${FC} ${openmp} "${code}.f" -o "${code}.o" &>> "${T}"/_f_compile_test.log + ret=$? + (( ${ret} )) || break + done + + rm -f "${code}.*" + popd + + if (( ${ret} )); then + die "Please switch to an openmp compatible fortran compiler" + else + export FC="${FC} ${openmp}" + fi + fi + +} + +src_prepare() { + cd "${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" + fi + CFLAGS="${CFLAGS} $($(tc-getPKG_CONFIG) --cflags lapack)" + CFLAGS="${CFLAGS} $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})" + export CFLAGS + + FCFLAGS="${FCFLAGS} -I/usr/include" + FCFLAGS="${FCFLAGS} $($(tc-getPKG_CONFIG) --cflags lapack)" + FCFLAGS="${FCFLAGS} $($(tc-getPKG_CONFIG) --cflags ${FFTW_FLAVOUR})" + export FCFLAGS + + local MX_LIB="$($(tc-getPKG_CONFIG) --static --libs lapack)" + MX_LIB="${MX_LIB} $($(tc-getPKG_CONFIG) --static --libs ${FFTW_FLAVOUR})" + if use mpi; then + MX_LIB="${MX_LIB} $(mpif90 -showme:link)" + fi + + sed \ + -e "s%^CC *=.*$%CC = ${CC} ${CFLAGS}%" \ + -e "s%^FC *=.*$%FC = ${FC} ${FCFLAGS}%" \ + -e "s%^LIB *=.*$%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 +} |