[gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/

["Honza Macháček" <Hloupy.Honza@centrum.cz>]

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 <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
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