commit: 340c72a9b16209cfb04045feb4975c583390e2cf Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> AuthorDate: Wed Dec 17 13:44:30 2014 +0000 Commit: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> CommitDate: Wed Dec 17 13:44:30 2014 +0000 URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=340c72a9
Remove mpi USE flag from sci-chemistry/nwchem-6.5_p26243-r3 since MPI is mandatory for the 6.5 version; use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config; correct dep for pkgconfig to virtual; correct the pkgconfig names of libraries for the int64 versions Package-Manager: portage-2.2.14 --- sci-chemistry/nwchem/ChangeLog | 9 ++++ ...26243-r2.ebuild => nwchem-6.5_p26243-r3.ebuild} | 56 +++++++++++----------- 2 files changed, 37 insertions(+), 28 deletions(-) diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog index 36188d4..c88a1d3 100644 --- a/sci-chemistry/nwchem/ChangeLog +++ b/sci-chemistry/nwchem/ChangeLog @@ -2,6 +2,15 @@ # Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*nwchem-6.5_p26243-r3 (17 Dec 2014) + + 17 Dec 2014; Honza Macháček <[email protected]> + -nwchem-6.5_p26243-r2.ebuild, +nwchem-6.5_p26243-r3.ebuild: + Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config; + correct dep for pkgconfig to virtual; correct the pkgconfig names of + libraries for the int64 versions; remove mpi USE flag, MPI is mandatory + in the 6.5 version + *nwchem-6.5_p26243-r2 (09 Dec 2014) 09 Dec 2014; Honza Macháček <[email protected]> diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild similarity index 88% rename from sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild index 4fc36c5..77dfb13 100644 --- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild +++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild @@ -26,10 +26,9 @@ SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src. LICENSE="ECL-2.0" SLOT="0" KEYWORDS="~x86 ~amd64" -IUSE="blas cuda doc examples infiniband int64 lapack mpi mrcc nwchem-tests openmp python scalapack" +IUSE="blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp python scalapack" REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} ) - infiniband? ( mpi ) scalapack? ( !int64 ) lapack? ( blas ) scalapack? ( blas )" @@ -46,8 +45,9 @@ RDEPEND=" ) python? ( ${PYTHON_DEPS} )" DEPEND="${RDEPEND} + virtual/pkgconfig app-shells/tcsh - mpi? ( virtual/mpi[fortran] ) + virtual/mpi[fortran] infiniband? ( || ( sys-cluster/openmpi[fortran,openmpi_fabrics_ofed] sys-cluster/mvapich2[fortran] @@ -61,14 +61,10 @@ S="${WORKDIR}/${PN}" 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 + export FC="mpif90" + export F77="mpif77" + export CC="mpicc" + export CXX="mpic++" use openmp && FORTRAN_NEED_OPENMP=1 @@ -143,20 +139,18 @@ src_compile() { export NWCHEM_LONG_PATHS=Y export USE_NOIO=TRUE use openmp && export USE_OPENMP=1 - if use mpi ; then - export USE_MPI=y - export USE_MPIF=y - export USE_MPIF4=y - export MPI_LOC="${EPREFIX}"/usr - export MPI_INCLUDE=$MPI_LOC/include - export MPI_LIB=$MPI_LOC/$(get_libdir) - export LIBMPI="$(mpif90 -showme:link)" - if use infiniband; then - export ARMCI_NETWORK=OPENIB - export MSG_COMMS=MPI - else - unset ARMCI_NETWORK - fi + export USE_MPI=y + export USE_MPIF=y + export USE_MPIF4=y + export MPI_LOC="${EPREFIX}"/usr + export MPI_INCLUDE=$MPI_LOC/include + export MPI_LIB=$MPI_LOC/$(get_libdir) + export LIBMPI="$(mpif90 -showme:link)" + if use infiniband; then + export ARMCI_NETWORK=OPENIB + export MSG_COMMS=MPI + else + unset ARMCI_NETWORK fi if [ "$ARCH" = "amd64" ]; then export NWCHEM_TARGET=LINUX64 @@ -186,9 +180,15 @@ src_compile() { export EACCSD="TRUE" # Electron Affinities at the CCSD level export IPCCSD="TRUE" # Ionisation Potentials at the CCSD level unset BLASOPT - use blas && export BLASOPT="$(pkg-config --libs blas)" - use lapack && export BLASOPT+="$(pkg-config --libs lapack)" - use scalapack && export BLASOPT+="$(pkg-config --libs scalapack)" + local blaspkg="blas" + local lapackpkg="lapack" + if use int64; then + blaspkg="blas-int64" + lapackpkg="lapack-int64" + fi + use blas && export BLASOPT="$($(tc-getPKG_CONFIG) --libs ${blaspkg})" + use lapack && export BLASOPT+="$($(tc-getPKG_CONFIG) --libs ${lapackpkg})" + use scalapack && export BLASOPT+="$($(tc-getPKG_CONFIG) --libs scalapack)" if use cuda; then export TCE_CUDA=Y export CUDA_PATH=/opt/cuda
