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
|
# Copyright 2013-2019 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)
import inspect
import os.path
from spack import *
class Wannier90(MakefilePackage):
"""Wannier90 calculates maximally-localised Wannier functions (MLWFs).
Wannier90 is released under the GNU General Public License.
"""
homepage = 'http://wannier.org'
url = 'http://wannier.org/code/wannier90-2.0.1.tar.gz'
version('2.1.0', '07a81c002b41d6d0f97857e55c57d769')
version('2.0.1', '4edd742506eaba93317249d33261fb22')
depends_on('mpi')
depends_on('lapack')
depends_on('blas')
parallel = False
build_targets = [
'wannier', 'post', 'lib', 'w90chk2chk', 'w90vdw', 'w90pov'
]
@property
def makefile_name(self):
# Older versions use 'make.sys'
filename = 'make.sys'
# While newer search for 'make.inc'
if self.spec.satisfies('@2.1.0:'):
filename = 'make.inc'
abspath = join_path(self.stage.source_path, filename)
return abspath
def edit(self, spec, prefix):
lapack = self.spec['lapack'].libs
blas = self.spec['blas'].libs
substitutions = {
'@F90': spack_fc,
'@MPIF90': self.spec['mpi'].mpifc,
'@LIBS': (lapack + blas).joined()
}
template = join_path(
os.path.dirname(inspect.getmodule(self).__file__),
'make.sys'
)
copy(template, self.makefile_name)
for key, value in substitutions.items():
filter_file(key, value, self.makefile_name)
def install(self, spec, prefix):
mkdirp(self.prefix.bin)
mkdirp(self.prefix.lib)
install(
join_path(self.stage.source_path, 'wannier90.x'),
join_path(self.prefix.bin, 'wannier90.x')
)
install(
join_path(self.stage.source_path, 'postw90.x'),
join_path(self.prefix.bin, 'postw90.x')
)
install(
join_path(self.stage.source_path, 'libwannier.a'),
join_path(self.prefix.lib, 'libwannier.a')
)
install(
join_path(self.stage.source_path, 'w90chk2chk.x'),
join_path(self.prefix.bin, 'w90chk2chk.x')
)
install(
join_path(self.stage.source_path, 'utility', 'w90vdw', 'w90vdw.x'),
join_path(self.prefix.bin, 'w90vdw.x')
)
install(
join_path(self.stage.source_path, 'utility', 'w90pov', 'w90pov'),
join_path(self.prefix.bin, 'w90pov')
)
install_tree(
join_path(self.stage.source_path, 'pseudo'),
join_path(self.prefix.bin, 'pseudo')
)
|
