From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: Received: from lists.gentoo.org (pigeon.gentoo.org [208.92.234.80]) by finch.gentoo.org (Postfix) with ESMTP id 271451381F3 for ; Sat, 19 Oct 2013 06:19:04 +0000 (UTC) Received: from pigeon.gentoo.org (localhost [127.0.0.1]) by pigeon.gentoo.org (Postfix) with SMTP id 2DE75E0ACC; Sat, 19 Oct 2013 06:19:03 +0000 (UTC) Received: from smtp.gentoo.org (smtp.gentoo.org [140.211.166.183]) (using TLSv1 with cipher AECDH-AES256-SHA (256/256 bits)) (No client certificate requested) by pigeon.gentoo.org (Postfix) with ESMTPS id BAA28E0ACC for ; Sat, 19 Oct 2013 06:19:02 +0000 (UTC) Received: from hornbill.gentoo.org (hornbill.gentoo.org [94.100.119.163]) (using TLSv1 with cipher AECDH-AES256-SHA (256/256 bits)) (No client certificate requested) by smtp.gentoo.org (Postfix) with ESMTPS id 7F63333EFD2 for ; Sat, 19 Oct 2013 06:19:01 +0000 (UTC) Received: from localhost.localdomain (localhost [127.0.0.1]) by hornbill.gentoo.org (Postfix) with ESMTP id 31E58E5308 for ; Sat, 19 Oct 2013 06:19:00 +0000 (UTC) From: "Honza Macháček" To: gentoo-commits@lists.gentoo.org Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=UTF-8 Reply-To: gentoo-dev@lists.gentoo.org, "Honza Macháček" Message-ID: <1382163513.2be8036b0623d27fa5356de6a8e79ff97e7a9e0e.honza_machacek@gentoo> Subject: [gentoo-commits] proj/sci:master commit in: sci-chemistry/nwchem/ X-VCS-Repository: proj/sci X-VCS-Files: sci-chemistry/nwchem/ChangeLog sci-chemistry/nwchem/nwchem-6.3-r2.ebuild X-VCS-Directories: sci-chemistry/nwchem/ X-VCS-Committer: honza_machacek X-VCS-Committer-Name: Honza Macháček X-VCS-Revision: 2be8036b0623d27fa5356de6a8e79ff97e7a9e0e X-VCS-Branch: master Date: Sat, 19 Oct 2013 06:19:00 +0000 (UTC) Precedence: bulk List-Post: List-Help: List-Unsubscribe: List-Subscribe: List-Id: Gentoo Linux mail X-BeenThere: gentoo-commits@lists.gentoo.org X-Archives-Salt: 839d3adb-a0f8-4170-b5a7-7d69470983d3 X-Archives-Hash: 4647f10bcae49803dea779a58df186b5 commit: 2be8036b0623d27fa5356de6a8e79ff97e7a9e0e Author: Honza Macháček centrum cz> AuthorDate: Sat Oct 19 06:18:33 2013 +0000 Commit: Honza Macháček centrum cz> CommitDate: Sat Oct 19 06:18:33 2013 +0000 URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=2be8036b sci-chemistry/nwchem updated to 6.3 revision 2. The source directory name shortened to fit under the length restrictions in the makefiles. Arranged for the TeX fonts creation in the sandbox. Package-Manager: portage-2.2.7 --- sci-chemistry/nwchem/ChangeLog | 8 ++ sci-chemistry/nwchem/nwchem-6.3-r2.ebuild | 157 ++++++++++++++++++++++++++++++ 2 files changed, 165 insertions(+) diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog index 1f80267..d710a50 100644 --- a/sci-chemistry/nwchem/ChangeLog +++ b/sci-chemistry/nwchem/ChangeLog @@ -2,6 +2,14 @@ # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*nwchem-6.3-r2 (19 Oct 2013) + + 19 Oct 2013; Honza Macháček + +nwchem-6.3-r2.ebuild: + Updated to 6.3 revision 2. The source directory name shortened to fit under + the length restrictions in the makefiles. Arranged for the TeX fonts creation + in the sandbox. + *nwchem-6.3-r1 (23 Jul 2013) 23 Jul 2013; Honza Macháček -nwchem-6.3.ebuild, diff --git a/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild new file mode 100644 index 0000000..8a8e3d4 --- /dev/null +++ b/sci-chemistry/nwchem/nwchem-6.3-r2.ebuild @@ -0,0 +1,157 @@ +# Copyright 1999-2013 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="2013-10-17" + +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" + +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 )" + +LONG_S="${WORKDIR}/${P}.revision${PR#r}-src.${DATE}" +S="${WORKDIR}/${PN}" + +pkg_setup() { + fortran-2_pkg_setup + use python && python-single-r1_pkg_setup +} + +src_unpack() { + unpack "${A}" + mv "${LONG_S}" "${S}" +} + +src_prepare() { + epatch \ + "${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 "${S}"/doc + VARTEXFONTS="${T}/fonts" + 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 +}