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
|
##############################################################################
# Copyright (c) 2013-2018, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/spack/spack
# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyGpaw(PythonPackage):
"""GPAW is a density-functional theory (DFT) Python code based on the
projector-augmented wave (PAW) method and the atomic simulation environment
(ASE)."""
homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html"
url = "https://pypi.io/packages/source/g/gpaw/gpaw-1.3.0.tar.gz"
version('1.3.0', '82e8c80e637696248db00b5713cdffd1')
variant('mpi', default=True, description='Build with MPI support')
variant('scalapack', default=False,
description='Build with ScaLAPACK support')
variant('fftw', default=True, description='Build with FFTW support')
depends_on('mpi', when='+mpi', type=('build', 'link', 'run'))
depends_on('python@2.6:')
depends_on('py-ase@3.13.0:', type=('build', 'run'))
depends_on('py-numpy +blas +lapack', type=('build', 'run'))
depends_on('py-scipy', type=('build', 'run'))
depends_on('libxc')
depends_on('blas')
depends_on('lapack')
depends_on('fftw+mpi', when='+fftw +mpi')
depends_on('fftw~mpi', when='+fftw ~mpi')
depends_on('scalapack', when='+scalapack')
def patch(self):
spec = self.spec
# For build notes see https://wiki.fysik.dtu.dk/gpaw/install.html
libxc = spec['libxc']
blas = spec['blas']
lapack = spec['lapack']
libs = blas.libs + lapack.libs + libxc.libs
include_dirs = [
blas.prefix.include,
lapack.prefix.include,
libxc.prefix.include
]
if '+mpi' in spec:
libs += spec['mpi'].libs
mpi_include_dirs = repr([spec['mpi'].prefix.include])
mpi_library_dirs = repr(list(spec['mpi'].libs.directories))
include_dirs.append(spec['mpi'].prefix.include)
if '+scalapack' in spec:
libs += spec['scalapack'].libs
include_dirs.append(spec['scalapack'].prefix.include)
scalapack_macros = repr([
('GPAW_NO_UNDERSCORE_CBLACS', '1'),
('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')
])
if '+fftw' in spec:
libs += spec['fftw'].libs
include_dirs.append(spec['fftw'].prefix.include)
lib_dirs = list(libs.directories)
libs = list(libs.names)
rpath_str = ':'.join(self.rpath)
with open('customize.py', 'w') as f:
f.write("libraries = {0}\n".format(repr(libs)))
f.write("include_dirs = {0}\n".format(repr(include_dirs)))
f.write("library_dirs = {0}\n".format(repr(lib_dirs)))
f.write(
"extra_link_args += ['-Wl,-rpath={0}']\n".format(rpath_str)
)
if '+mpi' in spec:
f.write("define_macros += [('PARALLEL', '1')]\n")
f.write("compiler='{0}'\n".format(spec['mpi'].mpicc))
f.write("mpicompiler = '{0}'\n".format(spec['mpi'].mpicc))
f.write("mpi_include_dirs = {0}\n".format(mpi_include_dirs))
f.write("mpi_library_dirs = {0}\n".format(mpi_library_dirs))
else:
f.write("compiler='{0}'\n".format(self.compiler.cc))
f.write("mpicompiler = None\n")
if '+scalapack' in spec:
f.write("scalapack = True\n")
f.write("define_macros += {0}\n".format(scalapack_macros))
|
