blob: fa960e38493e7358eb54f6a7f9a9e82ca33191d9 (
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
|
# Copyright 1999-2013 Gentoo Foundation
# Distributed under the terms of the GNU General Public License v2
# $Header: /var/cvsroot/gentoo-x86/sci-physics/lammps/lammps-20130526.ebuild,v 1.1 2013/06/26 23:53:11 ottxor Exp $
EAPI=5
FORTRAN_NEEDED="package-meam"
inherit eutils fortran-2
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/${MY_P}.tar.gz"
LICENSE="GPL-2"
SLOT="0"
KEYWORDS="~amd64"
IUSE="doc examples gzip lammps-memalign mpi package-dipole package-meam package-rigid"
DEPEND="mpi? ( virtual/mpi )"
RDEPEND="${DEPEND}"
S="${WORKDIR}/${MY_P}"
lmp_emake() {
local LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN' '')"
# Note: 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') \
"$@"
}
src_compile() {
# Compile stubs for serial version.
use mpi || lmp_emake -C src stubs
# Build optional packages.
if use package-meam; then
lmp_emake -C src yes-meam
lmp_emake -j1 -C lib/meam -f Makefile.gfortran
fi
use package-dipole && emake -C src yes-dipole
use package-rigid && emake -C src yes-rigid
# Compile.
lmp_emake -C src serial
}
src_install() {
newbin "src/lmp_serial" "lmp"
local LAMMPS_POTENTIALS="/usr/share/${PF}/potentials"
insinto "${LAMMPS_POTENTIALS}"
doins potentials/*
echo "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS}" > 99lammps
doenvd 99lammps
if use examples; then
local LAMMPS_EXAMPLES="/usr/share/${PF}/examples"
elog "The examples can be found in ${LAMMPS_EXAMPLES}"
insinto "${LAMMPS_EXAMPLES}"
doins -r examples/*
fi
dodoc README
if use doc; then
dodoc doc/Manual.pdf
dohtml -r doc/*
fi
}
|
GitWeb