reinit the tree, so we can have metadata

1 files changed, 104 insertions, 0 deletions

diff --git a/sci-chemistry/namd/namd-2.10.ebuild b/sci-chemistry/namd/namd-2.10.ebuild
new file mode 100644
index 000000000000..d67280b8d0f1
--- /dev/null
+++ b/sci-chemistry/namd/namd-2.10.ebuild
@@ -0,0 +1,104 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+
+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"
+
+RDEPEND="
+	>=sys-cluster/charm-6.5.1-r2
+	sci-libs/fftw:3.0
+	dev-lang/tcl:0="
+
+DEPEND="${RDEPEND}
+	app-shells/tcsh"
+
+NAMD_ARCH="Linux-x86_64-g++"
+
+NAMD_DOWNLOAD="http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD"
+
+S="${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 "${FILESDIR}"/namd-2.10-gentoo.patch
+	epatch "${FILESDIR}"/namd-2.7-iml-dec.patch
+	sed \
+		-e "/CHARMBASE =/s:= .*:= /usr/bin/charm-${CHARM_VERSION}:" \
+		-i Make.charm || die
+
+	# Remove charm distribution. We don't need it.
+	rm -f charm-*.tar
+
+	# proper compiler and cflags
+	sed \
+		-e "s/g++.*/$(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
+}