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authorHonza Macháček <Hloupy.Honza@centrum.cz>2014-12-09 18:45:04 +0100
committerHonza Macháček <Hloupy.Honza@centrum.cz>2014-12-09 18:45:04 +0100
commit908ef58f93341fc45cad7051af05b5ce23d61838 (patch)
tree6e8495f881a780f801107a5e97cabe39cd4edef3
parentadded prefix support (diff)
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One more correction of 64 vs 32 bit integers handling in sci-chemistry/nwchem-6.5_p26243. OpenMP support enabled, as well as some advanced methods not compiled by default.
Package-Manager: portage-2.2.14
-rw-r--r--sci-chemistry/nwchem/ChangeLog8
-rw-r--r--sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild (renamed from sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild)85
2 files changed, 60 insertions, 33 deletions
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog
index df19a2136..36188d483 100644
--- a/sci-chemistry/nwchem/ChangeLog
+++ b/sci-chemistry/nwchem/ChangeLog
@@ -2,6 +2,14 @@
# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2
# $Header: $
+*nwchem-6.5_p26243-r2 (09 Dec 2014)
+
+ 09 Dec 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+ -nwchem-6.5_p26243-r1.ebuild, +nwchem-6.5_p26243-r2.ebuild, metadata.xml:
+ One more correction of 64 vs 32 bit integers handling in
+ sci-chemistry/nwchem-6.5_p26243. OpenMP support enabled, as well as some
+ advanced methods not compiled by default.
+
*nwchem-6.5_p26243-r1 (12 Nov 2014)
12 Nov 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
index 3926d499b..4fc36c546 100644
--- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild
+++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r2.ebuild
@@ -26,7 +26,7 @@ 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 infiniband lapack mpi doc examples int64 nwchem-tests openmp mrcc python scalapack"
+IUSE="blas cuda doc examples infiniband int64 lapack mpi mrcc nwchem-tests openmp python scalapack"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
infiniband? ( mpi )
@@ -93,7 +93,12 @@ pkg_setup() {
rm -f "${fcode}.*"
popd
- append-flags "${openmp}"
+# append-flags "${openmp}"
+# append-ldflags "${openmp}
+ export FC="${FC} ${openmp}"
+ export F77="${F77} ${openmp}"
+ export CC="${CC} ${openmp}"
+ export CXX="${CXX} ${openmp}"
fi
use python && python-single-r1_pkg_setup
@@ -136,9 +141,9 @@ src_prepare() {
src_compile() {
export NWCHEM_LONG_PATHS=Y
- export USE_SUBGROUPS=yes
+ export USE_NOIO=TRUE
+ use openmp && export USE_OPENMP=1
if use mpi ; then
- export MSG_COMMS=MPI
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
@@ -148,15 +153,10 @@ src_compile() {
export LIBMPI="$(mpif90 -showme:link)"
if use infiniband; then
export ARMCI_NETWORK=OPENIB
+ export MSG_COMMS=MPI
else
- export ARMCI_NETWORK=MPI-TS
+ unset ARMCI_NETWORK
fi
- else
- unset USE_MPI
- unset USE_MPIF
- unset USE_MPIF4
- export MSG_COMMS=TCGMSG
- export ARMCI_NETWORK=SOCKETS
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
@@ -180,9 +180,11 @@ src_compile() {
else
export NWCHEM_MODULES="all"
fi
- use mrcc && export MRCC_THEORY="TRUE"
- export CCSDTQ="TRUE"
- export CCSDTLR="TRUE"
+ use mrcc && export MRCC_METHODS="TRUE" # Multi Reference Coupled Clusters
+ export CCSDTQ="TRUE" # Coupled Clusters Singlets + Dublets + Triplets + Quadruplets
+ export CCSDTLR="TRUE" # CCSDT (and CCSDTQ?) Linear Response
+ export EACCSD="TRUE" # Electron Affinities at the CCSD level
+ export IPCCSD="TRUE" # Ionisation Potentials at the CCSD level
unset BLASOPT
use blas && export BLASOPT="$(pkg-config --libs blas)"
use lapack && export BLASOPT+="$(pkg-config --libs lapack)"
@@ -198,28 +200,45 @@ src_compile() {
export LARGE_FILES="TRUE"
cd src
- if use int64; then
- export BLAS_SIZE=8
- export LAPACK_SIZE=8
- export SCALAPACK_SIZE=8
- else
- export BLAS_SIZE=4
- export LAPACK_SIZE=4
- export SCALAPACK_SIZE=4
- export USE_64TO32=y
- emake \
- DIAG=PAR \
- FC=$(tc-getFC) \
- CC=$(tc-getCC) \
- CXX=$(tc-getCXX) \
- NWCHEM_TOP="${S}" \
- 64_to_32
+ if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
+ if use int64; then
+ export BLAS_SIZE=8
+ export LAPACK_SIZE=8
+ export SCALAPACK_SIZE=8
+ else
+ emake \
+ DIAG=PAR \
+ FC="$(tc-getFC)" \
+ CC="$(tc-getCC)" \
+ CXX="$(tc-getCXX)" \
+ NWCHEM_TOP="${S}" \
+ clean
+ emake \
+ DIAG=PAR \
+ FC="$(tc-getFC)" \
+ CC="$(tc-getCC)" \
+ CXX="$(tc-getCXX)" \
+ NWCHEM_TOP="${S}" \
+ 64_to_32
+ export BLAS_SIZE=4
+ export LAPACK_SIZE=4
+ export SCALAPACK_SIZE=4
+ export USE_64TO32=y
+ fi
fi
emake \
DIAG=PAR \
- FC=$(tc-getFC) \
- CC=$(tc-getCC) \
- CXX=$(tc-getCXX) \
+ FC="$(tc-getFC)" \
+ CC="$(tc-getCC)" \
+ CXX="$(tc-getCXX)" \
+ NWCHEM_TOP="${S}" \
+ NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
+ nwchem_config
+ emake \
+ DIAG=PAR \
+ FC="$(tc-getFC)" \
+ CC="$(tc-getCC)" \
+ CXX="$(tc-getCXX)" \
NWCHEM_TOP="${S}" \
NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"