sci-chemistry/gromacs/gromacs-3.2.1.ebuild


1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66

# Copyright 1999-2006 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.2.1.ebuild,v 1.3 2006/06/25 00:28:25 spyderous Exp $

inherit eutils

IUSE="mpi xml"

DESCRIPTION="The ultimate molecular dynamics simulation package"
SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
HOMEPAGE="http://www.gromacs.org/"

LICENSE="GPL-2"
SLOT="0"
KEYWORDS="x86 amd64"

#mpi is a local USE flag now
#May become official when situation with mpich is cleared (now the only mpi implementation awailable is lam-mpi)
DEPEND="=sci-libs/fftw-2.1*
	mpi? ( >=sys-cluster/lam-mpi-6.5.6 )
	>=sys-devel/binutils-2.10.91.0.2
	app-shells/tcsh
	xml? ( dev-libs/libxml2 )"

src_compile() {
#!!!Please note!!!
#for troublesome work gromacs should be compiled with the same mpi setting as fftw.
#Unfortunately portage cannot trace optional dependencies of dependencies at present.
#Until this (planned) feature is completed, please try to do corresponding check yourself.
	local myconf

	# Enable asm on Alphas
	if [ "${ARCH}" = "alpha" ]
	then
		myconf="${myconf} --enable-axp-asm"
	fi

	# static should work but something's broken.
	# gcc spec file may be screwed up.
	# Static linking should try -lgcc instead of -lgcc_s.
	# For more info:
	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
	econf \
		--enable-fortran \
		--datadir=/usr/share/${P} \
		--bindir=/usr/bin \
		--libdir=/usr/lib \
		`use_with xml` \
		`use_enable mpi` \
		${myconf} || die "configure failed"

	#	`use_enable static all-static` \

	emake || die
}

src_install () {
	make DESTDIR=${D} install || die

	# Install documentation.
	dodoc AUTHORS COPYING INSTALL README

	#move html docs under /usr/share/doc
	#and leave examples and templates under /usr/gromacs...
	mv ${D}/usr/share/${P}/html ${D}/usr/share/doc/${PF}
}