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authorHonza Macháček <Hloupy.Honza@centrum.cz>2014-12-17 14:44:30 +0100
committerHonza Macháček <Hloupy.Honza@centrum.cz>2014-12-17 14:44:30 +0100
commit340c72a9b16209cfb04045feb4975c583390e2cf (patch)
tree5c5506af3a5b575c2dbaa35f3d32c9a2245bb3c1 /sci-chemistry
parentMerge branch 'master' of ssh://github.com/gentoo-science/sci (diff)
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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
Diffstat (limited to 'sci-chemistry')
-rw-r--r--sci-chemistry/nwchem/ChangeLog9
-rw-r--r--sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild (renamed from sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild)56
2 files changed, 37 insertions, 28 deletions
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index 36188d483..c88a1d315 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 <Hloupy.Honza@centrum.cz>
+ -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 <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild
index 4fc36c546..77dfb138f 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