diff options
| -rw-r--r-- | sci-chemistry/namd/ChangeLog | 7 | ||||
| -rw-r--r-- | sci-chemistry/namd/namd-2.9-r1.ebuild | 104 |
2 files changed, 110 insertions, 1 deletions
diff --git a/sci-chemistry/namd/ChangeLog b/sci-chemistry/namd/ChangeLog index 1d33e588c347..c9ffe036d384 100644 --- a/sci-chemistry/namd/ChangeLog +++ b/sci-chemistry/namd/ChangeLog @@ -1,6 +1,11 @@ # ChangeLog for sci-chemistry/namd # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/namd/ChangeLog,v 1.17 2013/10/18 16:25:04 ottxor Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/namd/ChangeLog,v 1.18 2013/11/30 04:29:21 ottxor Exp $ + +*namd-2.9-r1 (30 Nov 2013) + + 30 Nov 2013; Christoph Junghans <ottxor@gentoo.org> +namd-2.9-r1.ebuild: + clean up (fftw3, ldflags, no tcsh) *namd-2.9 (18 Oct 2013) diff --git a/sci-chemistry/namd/namd-2.9-r1.ebuild b/sci-chemistry/namd/namd-2.9-r1.ebuild new file mode 100644 index 000000000000..cbfa669ff938 --- /dev/null +++ b/sci-chemistry/namd/namd-2.9-r1.ebuild @@ -0,0 +1,104 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/namd/namd-2.9-r1.ebuild,v 1.1 2013/11/30 04:29:21 ottxor Exp $ + +EAPI=5 + +inherit eutils multilib toolchain-funcs flag-o-matic + +DESCRIPTION="A powerful and highly parallelized molecular dynamics code" +LICENSE="namd" +HOMEPAGE="http://www.ks.uiuc.edu/Research/namd/" + +MY_PN="NAMD" + +SRC_URI="${MY_PN}_${PV}_Source.tar.gz" + +SLOT="0" +KEYWORDS="~amd64" +IUSE="" + +RESTRICT="fetch" + +DEPEND=" + || ( >=sys-cluster/charm-6.5.1-r2 <=sys-cluster/charm-6.5.1-r1[static-libs] ) + sci-libs/fftw:3.0 + dev-lang/tcl" + +RDEPEND=${DEPEND} + +NAMD_ARCH="Linux-x86_64-g++" + +NAMD_DOWNLOAD="http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD" + +S="${WORKDIR}/${MY_PN}_${PV}_Source" + +pkg_nofetch() { + echo + einfo "Please download ${MY_PN}_${PV}_Source.tar.gz from" + einfo "${NAMD_DOWNLOAD}" + einfo "after agreeing to the license and then move it to" + einfo "${DISTDIR}" + einfo "Be sure to select the ${PV} version!" + echo +} + +src_prepare() { + CHARM_VERSION=$(best_version sys-cluster/charm | cut -d- -f3) + + # apply a few small fixes to make NAMD compile and + # link to the proper libraries + epatch "${FILESDIR}"/namd-2.9-gentoo.patch + epatch "${FILESDIR}"/namd-2.7-iml-dec.patch + sed \ + -e "s:charm-.\+:charm-${CHARM_VERSION}:" \ + -i Make.charm || die + + # Remove charm distribution. We don't need it. + rm -f charm-6.4.0.tar || die + + # proper compiler and cflags + sed \ + -e "s/g++.*/$(tc-getCXX)/" \ + -e "s/gcc.*/$(tc-getCC)/" \ + -e "s/CXXOPTS = .*/CXXOPTS = ${CXXFLAGS} ${LDFLAGS}/" \ + -e "s/COPTS = .*/COPTS = ${CFLAGS} ${LDFLAGS}/" \ + -i arch/${NAMD_ARCH}.arch || die + + sed \ + -e "s/gentoo-libdir/$(get_libdir)/g" \ + -e "s/gentoo-charm/charm-${CHARM_VERSION}/g" \ + -i Makefile || die "Failed gentooizing Makefile." + sed -e "s@/lib@/$(get_libdir)@g" -e '/FFTDIR=/s@=.*@=/usr@' -i arch/Linux-x86_64.fftw3 || die + sed -e "s/gentoo-libdir/$(get_libdir)/g" -i arch/Linux-x86_64.tcl || die +} + +src_configure() { + # configure + ./config ${NAMD_ARCH} --with-fftw3 --charm-arch . || die +} + +src_compile() { + # build namd + cd "${S}/${NAMD_ARCH}" + emake +} + +src_install() { + dodoc announce.txt license.txt notes.txt + cd "${S}/${NAMD_ARCH}" + + # the binaries + dobin ${PN}2 psfgen flipbinpdb flipdcd +} + +pkg_postinst() { + echo + einfo "For detailed instructions on how to run and configure" + einfo "NAMD please consults the extensive documentation at" + einfo "http://www.ks.uiuc.edu/Research/namd/" + einfo "and the NAMD tutorials available at" + einfo "http://www.ks.uiuc.edu/Training/Tutorials/" + einfo "Have fun :)" + echo +} |