aboutsummaryrefslogtreecommitdiff
diff options
context:
space:
mode:
Diffstat (limited to 'sci-chemistry/namd/namd-2.9.ebuild')
-rw-r--r--sci-chemistry/namd/namd-2.9.ebuild105
1 files changed, 105 insertions, 0 deletions
diff --git a/sci-chemistry/namd/namd-2.9.ebuild b/sci-chemistry/namd/namd-2.9.ebuild
new file mode 100644
index 000000000..85114c26c
--- /dev/null
+++ b/sci-chemistry/namd/namd-2.9.ebuild
@@ -0,0 +1,105 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: $
+
+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"
+MY_PV="2.9"
+
+SRC_URI="${MY_PN}_${MY_PV}_Source.tar.gz"
+
+SLOT="0"
+KEYWORDS="~amd64"
+IUSE=""
+
+RESTRICT="fetch"
+
+DEPEND="
+ app-shells/tcsh
+ sys-cluster/charm
+ sci-libs/fftw:2.1
+ 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}/${MY_PN}_${MY_PV}_Source"
+
+pkg_nofetch() {
+ echo
+ einfo "Please download ${MY_PN}_${MY_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 ${MY_PV} version!"
+ echo
+}
+
+src_prepare() {
+ CHARM_VERSION=$(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-${CHARM_VERSION}:" \
+ -i Make.charm || die
+
+ rm -f charm-6.4.0.tar || die
+
+ # proper compiler and cflags
+ sed \
+ -e "s/g++/$(tc-getCXX)/" \
+ -e "s/gcc/$(tc-getCC)/" \
+ -e "s/CXXOPTS = -O3 -m64 -fexpensive-optimizations -ffast-math/CXXOPTS = ${CXXFLAGS}/" \
+ -e "s/COPTS = -O3 -m64 -fexpensive-optimizations -ffast-math/COPTS = ${CFLAGS}/" \
+ -i arch/${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/gentoo-libdir/$(get_libdir)/g" -i arch/Linux-x86_64.fftw || die
+ sed -e "s/gentoo-libdir/$(get_libdir)/g" -i arch/Linux-x86_64.tcl || die
+}
+
+src_configure() {
+ # configure
+ ./config ${NAMD_ARCH} || die
+}
+
+src_compile() {
+ # build namd
+ cd "${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
+}