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

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

commit:     349ef1d72386ebf8a47e63e6e97974f50c205ec7
Author:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
AuthorDate: Wed Nov 12 15:51:17 2014 +0000
Commit:     Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz>
CommitDate: Wed Nov 12 15:51:17 2014 +0000
URL:        http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=349ef1d7

Handling of 32-bit versus 64-bit integers in sci-chemistry/nwchem-6.5_p26243-r1 corrected.

Package-Manager: portage-2.2.14

---
 sci-chemistry/nwchem/ChangeLog                     |  7 ++++
 ...5_p26243.ebuild => nwchem-6.5_p26243-r1.ebuild} | 37 ++++++++++++++--------
 2 files changed, 30 insertions(+), 14 deletions(-)

diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index a9461ce..df19a21 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,13 @@
 # Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
 # $Header: $
 
+*nwchem-6.5_p26243-r1 (12 Nov 2014)
+
+  12 Nov 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+  -nwchem-6.5_p26243.ebuild, +nwchem-6.5_p26243-r1.ebuild:
+  Handling of 32-bit versus 64-bit integers in
+  sci-chemistry/nwchem-6.5_p26243-r1 corrected.
+
 *nwchem-6.5_p26243 (11 Nov 2014)
 
   11 Nov 2014; Honza Macháček <Hloupy.Honza@centrum.cz>

diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
similarity index 92%
rename from sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
rename to sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
index 8013233..3926d49 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
@@ -30,7 +30,9 @@ IUSE="blas cuda infiniband lapack mpi doc examples int64 nwchem-tests openmp mrc
 
 REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
 	infiniband? ( mpi )
-	scalapack? ( !int64 )"
+	scalapack? ( !int64 )
+	lapack? ( blas )
+	scalapack? ( blas )"
 
 RDEPEND="
 	sys-fs/sysfsutils
@@ -182,19 +184,9 @@ src_compile() {
 	export CCSDTQ="TRUE"
 	export CCSDTLR="TRUE"
 	unset BLASOPT
-	use blas && BLASOPT="$(pkg-config --libs blas)"
-	use lapack && BLASOPT+="$(pkg-config --libs lapack)"
-	use scalapack && BLASOPT+="$(pkg-config --libs scalapack)"
-	export BLASOPT
-	if use int64; then
-		BLAS_SIZE=8
-		LAPACK_SIZE=8
-		SCALAPACK_SIZE=8
-	else
-		BLAS_SIZE=4
-		LAPACK_SIZE=4
-		SCALAPACK_SIZE=4
-	fi
+	use blas && export BLASOPT="$(pkg-config --libs blas)"
+	use lapack && export BLASOPT+="$(pkg-config --libs lapack)"
+	use scalapack && export BLASOPT+="$(pkg-config --libs scalapack)"
 	if use cuda; then
 		export TCE_CUDA=Y
 		export CUDA_PATH=/opt/cuda
@@ -206,6 +198,23 @@ src_compile() {
 	export LARGE_FILES="TRUE"
 
 	cd src
+	if use int64; then
+		export BLAS_SIZE=8
+		export LAPACK_SIZE=8
+		export SCALAPACK_SIZE=8
+	else
+		export BLAS_SIZE=4
+		export LAPACK_SIZE=4
+		export SCALAPACK_SIZE=4
+		export USE_64TO32=y
+		emake \
+			DIAG=PAR \
+			FC=$(tc-getFC) \
+			CC=$(tc-getCC) \
+			CXX=$(tc-getCXX) \
+			NWCHEM_TOP="${S}" \
+			64_to_32
+	fi
 	emake \
 		DIAG=PAR \
 		FC=$(tc-getFC) \