diff options
| -rw-r--r-- | sci-chemistry/nwchem/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-chemistry/nwchem/nwchem-6.5_p26243-r1.ebuild (renamed from sci-chemistry/nwchem/nwchem-6.5_p26243.ebuild) | 37 |
2 files changed, 30 insertions, 14 deletions
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog index a9461ce25..df19a2136 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 index 80132339b..3926d499b 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) \ |