diff options
| -rw-r--r-- | sci-chemistry/nwchem/ChangeLog | 8 | ||||
| -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" |