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
|
from spack import *
import os
class Espresso(Package):
"""
QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials
modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
"""
homepage = 'http://quantum-espresso.org'
url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz'
version('5.3.0', '6848fcfaeb118587d6be36bd10b7f2c3')
variant('mpi', default=True, description='Build Quantum-ESPRESSO with mpi support')
variant('openmp', default=False, description='Enables openMP support')
variant('scalapack', default=True, description='Enables scalapack support')
variant('elpa', default=True, description='Use elpa as an eigenvalue solver')
depends_on('blas')
depends_on('lapack')
depends_on('mpi', when='+mpi')
depends_on('fftw~mpi', when='~mpi')
depends_on('fftw+mpi', when='+mpi')
depends_on('scalapack', when='+scalapack+mpi') # TODO : + mpi needed to avoid false dependencies installation
def check_variants(self, spec):
error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
if '+scalapack' in spec and '~mpi' in spec:
raise RuntimeError(error.format(variant='scalapack'))
if '+elpa' in spec and ('~mpi' in spec or '~scalapack' in spec):
raise RuntimeError(error.format(variant='elpa'))
def setup_environment(self, spack_env, run_env):
# Espresso copies every executable in prefix without creating sub-folders
run_env.prepend_path('PATH', self.prefix)
def install(self, spec, prefix):
self.check_variants(spec)
options = ['-prefix=%s' % prefix]
if '+mpi' in spec:
options.append('--enable-parallel')
if '+openmp' in spec:
options.append('--enable-openmp')
if '+scalapack' in spec:
options.append('--with-scalapack=yes')
if '+elpa' in spec:
options.append('--with-elpa=yes')
# Add a list of directories to search
search_list = []
for name, dependency_spec in spec.dependencies.iteritems():
search_list.extend([dependency_spec.prefix.lib,
dependency_spec.prefix.lib64])
search_list = " ".join(search_list)
options.append('LIBDIRS=%s' % search_list)
options.append('F90=%s' % os.environ['FC'])
configure(*options)
make('all')
make('install')
|