[gentoo-commits] gentoo-x86 commit in sci-chemistry/namd: namd-2.10.ebuild ChangeLog

[Christoph Junghans (ottxor)]

ottxor      15/03/07 01:18:22

  Modified:             ChangeLog
  Added:                namd-2.10.ebuild
  Log:
  version bump
  
  (Portage version: 2.2.14/cvs/Linux x86_64, signed Manifest commit with key C2000586)

Revision  Changes    Path
1.21                 sci-chemistry/namd/ChangeLog

file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/namd/ChangeLog?rev=1.21&view=markup
plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/namd/ChangeLog?rev=1.21&content-type=text/plain
diff : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/namd/ChangeLog?r1=1.20&r2=1.21

Index: ChangeLog
===================================================================
RCS file: /var/cvsroot/gentoo-x86/sci-chemistry/namd/ChangeLog,v
retrieving revision 1.20
retrieving revision 1.21
diff -u -r1.20 -r1.21
--- ChangeLog	13 Dec 2013 19:39:42 -0000	1.20
+++ ChangeLog	7 Mar 2015 01:18:22 -0000	1.21
@@ -1,6 +1,12 @@
 # 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 1.20 2013/12/13 19:39:42 nicolasbock Exp $
+# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/namd/ChangeLog,v 1.21 2015/03/07 01:18:22 ottxor Exp $
+
+*namd-2.10 (07 Mar 2015)
+
+  07 Mar 2015; Christoph Junghans <ottxor@g.o>
+  +files/namd-2.10-gentoo.patch, +namd-2.10.ebuild:
+  version bump
 
   13 Dec 2013; Nicolas Bock <nicolasbock@g.o> metadata.xml:
   sci-chemistry/namd: Updated maintainer email to gentoo.org



1.1                  sci-chemistry/namd/namd-2.10.ebuild

file : http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/namd/namd-2.10.ebuild?rev=1.1&view=markup
plain: http://sources.gentoo.org/viewvc.cgi/gentoo-x86/sci-chemistry/namd/namd-2.10.ebuild?rev=1.1&content-type=text/plain

Index: namd-2.10.ebuild
===================================================================
# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/namd/namd-2.10.ebuild,v 1.1 2015/03/07 01:18:22 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"

RDEPEND="
	>=sys-cluster/charm-6.5.1-r2
	sci-libs/fftw:3.0
	dev-lang/tcl"

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
}