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111 lines
2.6 KiB
111 lines
2.6 KiB
# Copyright 1999-2021 Gentoo Authors
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# Distributed under the terms of the GNU General Public License v2
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EAPI=6
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MY_PN="NAMD"
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inherit multilib toolchain-funcs flag-o-matic
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DESCRIPTION="A powerful and highly parallelized molecular dynamics code"
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HOMEPAGE="http://www.ks.uiuc.edu/Research/namd/"
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SRC_URI="${MY_PN}_${PV}_Source.tar.gz"
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LICENSE="namd"
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SLOT="0"
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KEYWORDS="~amd64"
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IUSE=""
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RESTRICT="fetch"
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RDEPEND="
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>=sys-cluster/charm-6.5.1-r2
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sci-libs/fftw:3.0
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dev-lang/tcl:0="
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DEPEND="${RDEPEND}
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virtual/pkgconfig
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app-shells/tcsh"
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NAMD_ARCH="Linux-x86_64-g++"
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NAMD_DOWNLOAD="http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD"
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S="${WORKDIR}/${MY_PN}_${PV}_Source"
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PATCHES=(
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# apply a few small fixes to make NAMD compile and
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# link to the proper libraries
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"${FILESDIR}"/namd-2.10-gentoo.patch
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"${FILESDIR}"/namd-2.7-iml-dec.patch
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)
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pkg_nofetch() {
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echo
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einfo "Please download ${MY_PN}_${PV}_Source.tar.gz from"
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einfo "${NAMD_DOWNLOAD}"
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einfo "after agreeing to the license and then move it to"
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einfo "your DISTDIR directory."
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einfo "Be sure to select the ${PV} version!"
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echo
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}
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src_prepare() {
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CHARM_VERSION=$(best_version sys-cluster/charm | cut -d- -f3)
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default
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sed \
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-e "/CHARMBASE =/s:= .*:= /usr/bin/charm-${CHARM_VERSION}:" \
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-i Make.charm || die
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# Remove charm distribution. We don't need it.
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rm -f charm-*.tar || die
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# proper compiler and cflags
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sed \
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-e "s/g++.*/$(tc-getCXX)/" \
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-e "s/gcc.*/$(tc-getCC)/" \
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-e "s/CXXOPTS = .*/CXXOPTS = ${CXXFLAGS} ${LDFLAGS}/" \
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-e "s/COPTS = .*/COPTS = ${CFLAGS} ${LDFLAGS}/" \
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-i arch/${NAMD_ARCH}.arch || die
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sed \
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-e "s/gentoo-libdir/$(get_libdir)/g" \
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-e "s/gentoo-charm/charm-${CHARM_VERSION}/g" \
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-i Makefile || die "Failed gentooizing Makefile."
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sed -e "s@/lib@/$(get_libdir)@g" -e '/FFTDIR=/s@=.*@=/usr@' -i arch/Linux-x86_64.fftw3 || die
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sed -e "s/gentoo-libdir/$(get_libdir)/g" -i arch/Linux-x86_64.tcl || die
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}
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src_configure() {
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# configure
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./config ${NAMD_ARCH} --with-fftw3 --charm-arch . || die
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}
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src_compile() {
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# build namd
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cd "${S}/${NAMD_ARCH}" || die
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TCLLIB="$($(tc-getPKG_CONFIG) --libs tcl) -ldl -pthread" \
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emake
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}
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src_install() {
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dodoc announce.txt license.txt notes.txt
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cd "${S}/${NAMD_ARCH}" || die
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# the binaries
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dobin ${PN}2 psfgen flipbinpdb flipdcd
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}
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pkg_postinst() {
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echo
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einfo "For detailed instructions on how to run and configure"
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einfo "NAMD please consults the extensive documentation at"
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einfo "http://www.ks.uiuc.edu/Research/namd/"
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einfo "and the NAMD tutorials available at"
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einfo "http://www.ks.uiuc.edu/Training/Tutorials/"
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einfo "Have fun :)"
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echo
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}
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