commit: ae5bf779150182f7a2b747c8ed6823808b3254f8 Author: Honza Macháček <Hloupy.Honza <AT> centrum <DOT> cz> AuthorDate: Thu Aug 7 10:10:11 2014 +0000 Commit: Christoph Junghans <ottxor <AT> gentoo <DOT> org> CommitDate: Thu Aug 7 10:10:11 2014 +0000 URL: http://sources.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=ae5bf779
Changed the versioning of sci-chemistry/nwchem to use the package patchlevel versus the ebuild revision properly. Compilation without MPI support tested and corrected. Options added to compile with OpenMP, to compile the MRCC module, and to build against system BLAS. Package-Manager: portage-2.2.11-r1 --- sci-chemistry/nwchem/ChangeLog | 12 +- sci-chemistry/nwchem/metadata.xml | 3 + sci-chemistry/nwchem/nwchem-6.3-r1.ebuild | 150 --------------------- ...wchem-6.3-r2.ebuild => nwchem-6.3_p2-r1.ebuild} | 62 ++++++++- 4 files changed, 70 insertions(+), 157 deletions(-) diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog index b4cad04..1050ebf 100644 --- a/sci-chemistry/nwchem/ChangeLog +++ b/sci-chemistry/nwchem/ChangeLog @@ -1,7 +1,17 @@ # ChangeLog for sci-chemistry/nwchem -# Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 +# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*nwchem-6.3_p2-r1 (07 Aug 2014) + + 07 Aug 2014; Honza Macháček <[email protected]> + -nwchem-6.3-r1.ebuild, -nwchem-6.3-r2.ebuild, +nwchem-6.3_p2-r1.ebuild: + Changed versioning to use the package patchlevel versus the ebuild revision + properly. Compilation without MPI support tested and corrected. Options added + to compile with OpenMP (not sure if it has any effect, setting the compiler + flag only), to compile the large MRCC module skipped by default, and to build + against system BLAS. + 19 Oct 2013; Honza Macháček <[email protected]> nwchem-6.3-r2.ebuild: Arranged for the TeX fonts creation in the sandbox. This time really. diff --git a/sci-chemistry/nwchem/metadata.xml b/sci-chemistry/nwchem/metadata.xml index 28f9d6e..11305d8 100644 --- a/sci-chemistry/nwchem/metadata.xml +++ b/sci-chemistry/nwchem/metadata.xml @@ -7,6 +7,9 @@ <name>Alexey Shvetsov</name> </maintainer> <use> + <flag name="mrcc">Compile the MRCC module</flag> + </use> + <use> <flag name="nwchem-tests">Install qa tests data</flag> </use> </pkgmetadata> diff --git a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild deleted file mode 100644 index e7b75f2..0000000 --- a/sci-chemistry/nwchem/nwchem-6.3-r1.ebuild +++ /dev/null @@ -1,150 +0,0 @@ -# Copyright 1999-2014 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: $ - -EAPI=5 - -PYTHON_COMPAT=( python{2_6,2_7} ) - -inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs - -DATE="2013-05-28" - -DESCRIPTION="Delivering High-Performance Computational Chemistry to Science" -HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"; -SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}.revision${PR#r}-src.${DATE}.tar.gz"; - -LICENSE="ECL-2.0" -SLOT="0" -KEYWORDS="~x86 ~amd64" -IUSE="mpi doc examples nwchem-tests python" - -REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" - -RDEPEND=" - sys-fs/sysfsutils - python? ( ${PYTHON_DEPS} )" -DEPEND="${RDEPEND} - app-shells/tcsh - mpi? ( virtual/mpi[fortran] ) - doc? ( - dev-texlive/texlive-latex - dev-tex/latex2html )" - -S="${WORKDIR}/${P}-src.${DATE}" - -pkg_setup() { - fortran-2_pkg_setup - use python && python-single-r1_pkg_setup -} - -src_prepare() { - epatch \ - "${FILESDIR}"/nwchem-6.1.1-makefile.patch \ - "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch \ - "${FILESDIR}"/nwchem-6.1.1-adjust-dir-length.patch - use python && epatch "${FILESDIR}"/nwchem-6.1.1-python_makefile.patch - use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch - - sed \ - -e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \ - -i src/basis/MakeFile src/basis/GNUmakefile || die - sed \ - -e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \ - -i src/nwpw/libraryps/GNUmakefile || die - sed \ - -e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \ - -i src/GNUmakefile src/MakeFile || die - - if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then - sed \ - -e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \ - -e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \ - -i src/config/makefile.h || die - fi -} - -src_compile() { - export USE_SUBGROUPS=yes - if use mpi ; then - export MSG_COMMS=MPI - export USE_MPI=yes - export MPI_LOC=/usr - export MPI_INCLUDE=$MPI_LOC/include - export MPI_LIB=$MPI_LOC/$(get_libdir) - export LIBMPI="$(mpif90 -showme:link)" - fi - if [ "$ARCH" = "amd64" ]; then - export NWCHEM_TARGET=LINUX64 - elif [ "$ARCH" = "ia64" ]; then - export NWCHEM_TARGET=LINUX64 - elif [ "$ARCH" = "x86" ]; then - export NWCHEM_TARGET=LINUX - elif [ "$ARCH" = "ppc" ]; then - export NWCHEM_TARGET=LINUX - else - die "Unknown architecture" - fi - if use python ; then - if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then - export USE_PYTHON64=yes - fi - export PYTHONHOME=/usr - export PYTHONVERSION=$(eselect python show --python2 |awk -Fpython '{ print $2 }') - export PYTHONPATH="./:${S}/contrib/python/" - export NWCHEM_MODULES="all python" - else - export NWCHEM_MODULES="all" - fi - - cd src - emake \ - DIAG=PAR \ - FC=$(tc-getFC) \ - CC=$(tc-getCC) \ - CXX=$(tc-getCXX) \ - NWCHEM_TOP="${S}" \ - NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" - - if use doc; then - cd "${S}"/doc - emake \ - DIAG=PAR \ - NWCHEM_TOP="${S}" \ - pdf html - fi -} - -src_install() { - dobin bin/${NWCHEM_TARGET}/nwchem - - insinto /usr/share/NWChem/basis/ - doins -r src/basis/libraries src/data - insinto /usr/share/NWChem/nwpw - doins -r src/nwpw/libraryps - - insinto /etc - doins nwchemrc - - use examples && \ - insinto /usr/share/NWChem/ && \ - doins -r examples - - use nwchem-tests && \ - insinto /usr/share/NWChem && \ - doins -r QA/tests - - use doc && \ - insinto /usr/share/doc/"${P}" && \ - doins -r doc/nwahtml && \ - doins -r web - -} - -pkg_postinst() { - echo - elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc" - elog "or copy it in order to tell NWChem the right position of the" - elog "basis library and other necessary data." - echo -} diff --git a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild similarity index 72% rename from sci-chemistry/nwchem/nwchem-6.3-r2.ebuild rename to sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild index 368790e..b42b713 100644 --- a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild +++ b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild @@ -6,18 +6,18 @@ EAPI=5 PYTHON_COMPAT=( python{2_6,2_7} ) -inherit eutils fortran-2 multilib python-single-r1 toolchain-funcs +inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs DATE="2013-10-17" DESCRIPTION="Delivering High-Performance Computational Chemistry to Science" HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"; -SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}.revision${PR#r}-src.${DATE}.tar.gz"; +SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz"; LICENSE="ECL-2.0" SLOT="0" KEYWORDS="~x86 ~amd64" -IUSE="mpi doc examples nwchem-tests python" +IUSE="blas mpi doc examples nwchem-tests openmp mrcc python" REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" @@ -31,11 +31,46 @@ DEPEND="${RDEPEND} dev-texlive/texlive-latex dev-tex/latex2html )" -LONG_S="${WORKDIR}/${P}.revision${PR#r}-src.${DATE}" +LONG_S="${WORKDIR}/${PN}-${PV%_p*}.revision${PV#*_p}-src.${DATE}" S="${WORKDIR}/${PN}" pkg_setup() { + # fortran-2.eclass does not handle mpi wrappers + if use mpi; then + export FC="mpif90" + export F77="mpif77" + export CC="mpicc" + export CXX="mpic++" + else + tc-export FC F77 CC CXX + fi + + use openmp && FORTRAN_NEED_OPENMP=1 + fortran-2_pkg_setup + + if use openmp; then + # based on _fortran-has-openmp() of fortran-2.eclass + local openmp="" + local fcode=ebuild-openmp-flags.f + local _fc=$(tc-getFC) + + pushd "${T}" + cat <<- EOF > "${fcode}" + 1 call omp_get_num_threads + 2 end + EOF + + for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do + "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break + done + + rm -f "${fcode}.*" + popd + + append-flags "${openmp}" + fi + use python && python-single-r1_pkg_setup } @@ -74,11 +109,17 @@ src_compile() { export USE_SUBGROUPS=yes if use mpi ; then export MSG_COMMS=MPI - export USE_MPI=yes - export MPI_LOC=/usr + export USE_MPI=y + export USE_MPIF=y + export MPI_LOC="${EPREFIX}"/usr export MPI_INCLUDE=$MPI_LOC/include export MPI_LIB=$MPI_LOC/$(get_libdir) export LIBMPI="$(mpif90 -showme:link)" + else + unset USE_MPI + unset USE_MPIF + export MSG_COMMS=TCGMSG + export ARMCI_NETWORK=SOCKETS fi if [ "$ARCH" = "amd64" ]; then export NWCHEM_TARGET=LINUX64 @@ -102,6 +143,15 @@ src_compile() { else export NWCHEM_MODULES="all" fi + use mrcc && export MRCC_THEORY="TRUE" + if use blas; then + export HAS_BLAS=yes + export BLASOPT="$(pkg-config --libs blas)" + else + unset HAS_BLAS + unset BLASOPT + fi + export LARGE_FILES="TRUE" cd src emake \
