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
|
# Copyright 2013-2018 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import datetime as dt
class Lammps(CMakePackage):
"""LAMMPS stands for Large-scale Atomic/Molecular Massively
Parallel Simulator. This package uses patch releases, not
stable release.
See https://github.com/spack/spack/pull/5342 for a detailed
discussion.
"""
homepage = "http://lammps.sandia.gov/"
url = "https://github.com/lammps/lammps/archive/patch_1Sep2017.tar.gz"
git = "https://github.com/lammps/lammps.git"
tags = ['ecp', 'ecp-apps']
version('develop', branch='master')
version('20180822', sha256='9f8942ca3f8e81377ae88ccfd075da4e27d0dd677526085e1a807777c8324074')
version('20180629', '6d5941863ee25ad2227ff3b7577d5e7c')
version('20180316', '25bad35679583e0dd8cb8753665bb84b')
version('20180222', '4d0513e3183bd57721814d217fdaf957')
version('20170922', '4306071f919ec7e759bda195c26cfd9a')
version('20170901', '767e7f07289663f033474dfe974974e7')
def url_for_version(self, version):
vdate = dt.datetime.strptime(str(version), "%Y%m%d")
return "https://github.com/lammps/lammps/archive/patch_{0}.tar.gz".format(
vdate.strftime("%d%b%Y").lstrip('0'))
supported_packages = ['asphere', 'body', 'class2', 'colloid', 'compress',
'coreshell', 'dipole', 'granular', 'kspace', 'latte',
'manybody', 'mc', 'meam', 'misc', 'molecule',
'mpiio', 'peri', 'poems', 'python', 'qeq', 'reax',
'replica', 'rigid', 'shock', 'snap', 'srd',
'user-atc', 'user-h5md', 'user-lb', 'user-misc',
'user-netcdf', 'user-omp', 'voronoi']
for pkg in supported_packages:
variant(pkg, default=False,
description='Activate the {0} package'.format(pkg))
variant('lib', default=True,
description='Build the liblammps in addition to the executable')
variant('mpi', default=True,
description='Build with mpi')
depends_on('mpi', when='+mpi')
depends_on('mpi', when='+mpiio')
depends_on('fftw', when='+kspace')
depends_on('voropp', when='+voronoi')
depends_on('netcdf+mpi', when='+user-netcdf')
depends_on('blas', when='+user-atc')
depends_on('lapack', when='+user-atc')
depends_on('latte@1.0.1', when='@:20180222+latte')
depends_on('latte@1.1.1:', when='@20180316:20180628+latte')
depends_on('latte@1.2.1:', when='@20180629:+latte')
depends_on('blas', when='+latte')
depends_on('lapack', when='+latte')
depends_on('python', when='+python')
depends_on('mpi', when='+user-lb')
depends_on('mpi', when='+user-h5md')
depends_on('hdf5', when='+user-h5md')
conflicts('+body', when='+poems@:20180628')
conflicts('+latte', when='@:20170921')
conflicts('+python', when='~lib')
conflicts('+qeq', when='~manybody')
conflicts('+user-atc', when='~manybody')
conflicts('+user-misc', when='~manybody')
conflicts('+user-phonon', when='~kspace')
conflicts('+user-misc', when='~manybody')
patch("lib.patch", when="@20170901")
patch("660.patch", when="@20170922")
root_cmakelists_dir = 'cmake'
def cmake_args(self):
spec = self.spec
mpi_prefix = 'ENABLE'
pkg_prefix = 'ENABLE'
if spec.satisfies('@20180629:'):
mpi_prefix = 'BUILD'
pkg_prefix = 'PKG'
args = [
'-DBUILD_SHARED_LIBS={0}'.format(
'ON' if '+lib' in spec else 'OFF'),
'-D{0}_MPI={1}'.format(
mpi_prefix,
'ON' if '+mpi' in spec else 'OFF')
]
if spec.satisfies('@20180629:+lib'):
args.append('-DBUILD_LIB=ON')
for pkg in self.supported_packages:
opt = '-D{0}_{1}'.format(pkg_prefix, pkg.upper())
if '+{0}'.format(pkg) in spec:
args.append('{0}=ON'.format(opt))
else:
args.append('{0}=OFF'.format(opt))
if '+kspace' in spec:
args.append('-DFFT=FFTW3')
return args
|
