blob: a528daad6bdc7c2c2db10f168e87192f68fdb229 (
plain)
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
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
|
# Copyright 1999-2008 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: $
EAPI="1"
LIBTOOLIZE="true"
inherit autotools eutils flag-o-matic fortran multilib
DESCRIPTION="The ultimate molecular dynamics simulation package"
HOMEPAGE="http://www.gromacs.org/"
SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~alpha ~amd64 ~ppc64 ~sparc ~x86"
IUSE="3dnow X altivec blas double-precision gsl lapack mpi +single-precision sse sse2 static xml"
# mopac7 qm/mm is broken until we can get files from
# http://md.chem.rug.nl/~groenhof/qmmm.html
# or somewhere else...
DEPEND=">=sci-libs/fftw-3.0.1
app-shells/tcsh
X? ( x11-libs/libX11
x11-libs/libXt
x11-libs/libXp
x11-libs/libXext
x11-proto/xproto
x11-libs/openmotif )
blas? ( virtual/blas )
gsl? ( sci-libs/gsl )
lapack? ( virtual/lapack )
mpi? ( virtual/mpi )
xml? ( dev-libs/libxml2 )"
FORTRAN="g77 gfortran ifc"
src_unpack() {
unpack ${A}
cd "${S}"
# Fix typos in a couple of files.
sed -e "s:+0f:-f:" -i share/tutor/gmxdemo/demo \
|| die "Failed to fixup demo script."
# Fix a sandbox violation that occurs when re-emerging with mpi.
sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \
-i src/tools/Makefile.am \
|| die "sed tools/Makefile.am failed"
sed -e "s:\$\$libdir:\$temp_libdir:" \
-i src/tools/Makefile.am \
|| die "sed tools/Makefile.am failed"
sed "/libdir=\"\$(libdir)\"/ a\ temp_libdir=\"${D}usr/$( get_libdir )\" ; \\\\" \
-i src/tools/Makefile.am \
|| die "sed tools/Makefile.am failed"
sed -e "s:\$\$libdir:\$\$temp_libdir:" \
-i src/tools/Makefile.am \
|| die "sed tools/Makefile.am failed"
# Rename disco manpage to fix bug #210083.
sed "s:disco.1:g_disco.1:" \
-i "${S}"/man/man1/Makefile.am \
|| die "sed failed to rename disco"
mv "${S}"/man/man1/disco.1 "${S}"/man/man1/g_disco.1
eautoreconf
cd "${WORKDIR}"
mv "${P}" "${P}-single"
if ( use double-precision ) ; then
einfo "Moving sources for Multiprecision Build"
cp -prP "${P}-single" "${P}-double"
fi
}
src_compile() {
# 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
# We will compile single precision by default, and suffix double-precision with _d.
# Sparc is the only arch I can test on that needs to use fortran.
local myconf ;
local myconf_s ;
local myconf_d ;
case "${ARCH}" in
x86)
if ( use sse || use sse2 ) ; then
myconf="${myconf} --enable-ia32-sse"
fi
myconf="$myconf $(use_enable 3dnow ia32-3dnow)"
if ( ! use sse && ! use sse2 && ! use 3dnow ) ; then
if ! has_version "=sys-devel/gcc-3*" ; then
die "If you must run gromacs without sse (not recommended) gfortran will not work."
else
myconf="${myconf} --enable-fortran" && fortran_pkg_setup
fi
else
myconf="${myconf} --disable-fortran"
fi
;;
amd64)
myconf="$myconf --enable-x86-64-sse --disable-fortran"
;;
ppc*)
if use altivec ; then
myconf="${myconf} --enable-ppc-altivec --disable-fortran"
else
if ! has_version "=sys-devel/gcc-3*" ; then
die "If you must run gromacs without sse (not recommended) gfortran will not work."
else
myconf="${myconf} --enable-fortran" && fortran_pkg_setup
fi
fi
;;
ia64)
myconf="$myconf --enable-ia64-asm --disable-fortran"
;;
alpha)
if ! has_version "=sys-devel/gcc-3*" ; then
die "If you must run gromacs without sse (not recommended) gfortran will not work."
else
myconf="$myconf --enable-fortran" && fortran_pkg_setup
fi
;;
sparc)
if ! has_version "=sys-devel/gcc-3*" ; then
die "If you must run gromacs without sse (not recommended) gfortran will not work."
else
myconf="${myconf} --enable-fortran" && fortran_pkg_setup
fi
;;
esac
# if we need external blas
if use blas; then
export LIBS="${LIBS} -lblas"
myconf="${myconf} $(use_with blas external-blas)"
fi
# if we need external lapack
if use lapack; then
export LIBS="${LIBS} -llapack"
myconf="${myconf} $(use_with lapack external-lapack)"
fi
myconf="--datadir=/usr/share \
--bindir=/usr/bin \
--libdir=/usr/$(get_libdir) \
--with-fft=fftw3 \
$(use_with gsl) \
$(use_enable mpi) \
$(use_with X x) \
$(use_with xml) \
$(use_enable static all-static) \
${myconf}"
if ( use double-precision && use single-precision ); then
einfo "Building Single Precison Gromacs"
cd "${WORKDIR}"/"${P}"-single
myconf_s="${myconf} --enable-float --disable-double --program-suffix=''"
econf ${myconf_s} || die "Single Precision econf failed"
emake || die "Single Precision emake failed"
einfo "Building Double Precision Gromacs"
cd "${WORKDIR}"/"${P}"-double
myconf_d="${myconf} --enable-double --disable-float --program-suffix=_d"
econf ${myconf_d} || die "Double Precision econf failed"
emake || die "Double Precision emake failed"
elif use double-precision ; then
einfo "Building Double Precison Gromacs"
cd "${WORKDIR}"/"${P}"-double
myconf_d="${myconf} --enable-double --disable-float --program-suffix=''"
econf ${myconf_d} || die "Double Precision econf failed"
emake || die "Double Precision emake failed"
elif use single-precision ; then
einfo "Building Single Precison Gromacs"
cd "${WORKDIR}"/"${P}"-single
myconf_s="${myconf} --enable-float --disable-double --program-suffix=''"
econf ${myconf_s} || die "configure failed"
emake || die "Single Precision emake failed"
fi
}
src_install() {
if use single-precision ; then
einfo "Installing Single Precision"
cd "${WORKDIR}"/"${P}"-single
emake DESTDIR="${D}" install || die "Installing Single Precision failed"
fi
if use double-precision ; then
einfo "Installing Double Precision"
cd "${WORKDIR}"/"${P}"-double
emake DESTDIR="${D}" install || die "Installing Double Precision failed"
fi
dodoc AUTHORS INSTALL README
# Move html and leave examples and templates under /usr/share/gromacs.
mv "${D}"/usr/share/"${PN}"/html "${D}"/usr/share/doc/"${PF}"/
}
|
GitWeb