blob: ecc8e04a8f1654c0fab3dd1b14a1d6b963933a19 (
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
|
# Copyright 1999-2015 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20150216.ebuild,v 1.1 2015/02/19 19:58:36 nicolasbock Exp $
EAPI=5
inherit eutils flag-o-matic fortran-2 multilib
convert_month() {
case $1 in
01) echo Jan
;;
02) echo Feb
;;
03) echo Mar
;;
04) echo Apr
;;
05) echo May
;;
06) echo Jun
;;
07) echo Jul
;;
08) echo Aug
;;
09) echo Sep
;;
10) echo Oct
;;
11) echo Nov
;;
12) echo Dec
;;
*) echo unknown
;;
esac
}
MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
HOMEPAGE="http://lammps.sandia.gov/"
SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64 ~x86"
IUSE="doc examples gzip lammps-memalign mpi static-libs"
DEPEND="
mpi? (
virtual/blas
virtual/lapack
virtual/mpi
)
sci-libs/voro++
"
RDEPEND="${DEPEND}"
S="${WORKDIR}/${MY_P}"
lmp_emake() {
local LAMMPS_INCLUDEFLAGS
LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')"
# The lammps makefile uses CC to indicate the C++ compiler.
emake \
ARCHIVE=$(tc-getAR) \
CC=$(usex mpi "mpic++" "$(tc-getCXX)") \
F90=$(usex mpi "mpif90" "$(tc-getFC)") \
LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \
CCFLAGS="${CXXFLAGS}" \
F90FLAGS="${FCFLAGS}" \
LINKFLAGS="${LDFLAGS}" \
LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
MPI_INC=$(usex mpi '' "-I../STUBS") \
MPI_PATH=$(usex mpi '' '-L../STUBS') \
MPI_LIB=$(usex mpi '' '-lmpi_stubs') \
user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
"$@"
}
src_prepare() {
# Fix inconsistent use of SHFLAGS.
sed -i \
-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
lib/voronoi/Makefile.lammps || die
# Fix missing .so name.
sed -i \
-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
src/MAKE/Makefile.serial || die
# Fix makefile in tools.
sed -i \
-e 's:g++:$(CXX) $(CXXFLAGS):' \
-e 's:gcc:$(CC) $(CCFLAGS):' \
-e 's:ifort:$(FC) $(FCFLAGS):' \
tools/Makefile || die
epatch "${FILESDIR}/chunk.patch"
}
src_compile() {
# Prepare compiler flags.
append-cxxflags -fPIC -I../../src
append-fflags -fPIC
# Compile stubs for serial version.
use mpi || lmp_emake -C src stubs
# Build packages
emake -C src yes-asphere
emake -C src yes-body
emake -C src yes-class2
emake -C src yes-colloid
emake -C src yes-dipole
emake -C src yes-fld
#emake -C src yes-gpu
emake -C src yes-granular
# Need OpenKIM external dependency.
#emake -C src yes-kim
# Need Kokkos external dependency.
#emake -C src yes-kokkos
emake -C src yes-kspace
emake -C src yes-manybody
emake -C src yes-mc
lmp_emake -C src yes-meam
lmp_emake -j1 -C lib/meam -f Makefile.gfortran
emake -C src yes-misc
emake -C src yes-molecule
#emake -C src yes-mpiio
emake -C src yes-opt
emake -C src yes-peri
emake -C src yes-poems
lmp_emake -C lib/poems -f Makefile.g++
emake -C src yes-reax
lmp_emake -j1 -C lib/reax -f Makefile.gfortran
emake -C src yes-replica
emake -C src yes-rigid
emake -C src yes-shock
emake -C src yes-snap
emake -C src yes-srd
emake -C src yes-voronoi
emake -C src yes-xtc
emake -C src yes-user-eff
emake -C src yes-user-fep
use mpi && emake -C src yes-user-lb
emake -C src yes-user-phonon
emake -C src yes-user-sph
if use mpi; then
emake -C src yes-user-atc
lmp_emake -C lib/atc -f Makefile.g++
fi
if use static-libs; then
# Build static library.
lmp_emake -C src makelib
lmp_emake -C src -f Makefile.lib serial
fi
# Build shared library.
lmp_emake -C src makeshlib
lmp_emake -C src -f Makefile.shlib serial
# Compile main executable.
lmp_emake -C src serial
# Compile tools.
emake -C tools binary2txt chain micelle2d data2xmovie
}
src_install() {
use static-libs && newlib.a src/liblammps_serial.a liblammps.a
newlib.so src/liblammps_serial.so liblammps.so.0.0.0
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
newbin src/lmp_serial lmp
dobin tools/binary2txt
# Don't forget to add header files of optional packages as they are added
# to this ebuild. There may also be .mod files from Fortran based
# packages.
insinto "/usr/include/${PN}"
doins -r src/*.h lib/meam/*.mod
local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
insinto "/${LAMMPS_POTENTIALS}"
doins potentials/*
echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
doenvd 99lammps
if use examples; then
local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
insinto "${LAMMPS_EXAMPLES}"
doins -r examples/*
fi
dodoc README
if use doc; then
dodoc doc/Manual.pdf
dohtml -r doc/*
fi
}
|
GitWeb