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
116
117
118
119
120
|
# Copyright 2013-2021 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 *
class Exciting(MakefilePackage):
"""
exciting is a full-potential all-electron density-functional-theory package
implementing the families of linearized augmented planewave methods. It can
be applied to all kinds of materials, irrespective of the atomic species in
volved, and also allows for exploring the physics of core electrons. A
particular focus are excited states within many-body perturbation theory.
"""
homepage = "https://exciting-code.org/"
url = "https://exciting.wdfiles.com/local--files/nitrogen-14/exciting.nitrogen-14.tar.gz"
version('14', sha256='a7feaffdc23881d6c0737d2f79f94d9bf073e85ea358a57196d7f7618a0a3eff')
# as-of-yet unpublished fix to version 14
patch('dfgather.patch', when='@14', working_dir='src/src_xs', level=0)
# Patch to add aarch64 in config.guess
patch('for_aarch64.patch', when='target=aarch64:')
variant('mpi', default=False, description='Use MPI')
variant('mkl', default=False, description='Use MKL')
variant('omp', default=True, description='Use OpenMP')
variant('scalapack', default=False, description='Use ScaLAPACK')
depends_on('blas')
depends_on('lapack')
depends_on('fftw', when='~mkl')
depends_on('mkl', when='+mkl')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack')
conflicts('%gcc@10:', msg='exciting cannot be built with GCC 10')
for __compiler in spack.compilers.supported_compilers():
if __compiler != 'intel':
conflicts('%{0}'.format(__compiler), when='^mkl',
msg='MKL only works with the Intel compiler')
def edit(self, spec, prefix):
opts = {}
opts['BUILDSMP'] = 'true'
opts['F90_OPTS'] = '-cpp '
opts['F77_OPTS'] = '-cpp -O3 '
opts['CPP_ON_OPTS'] = '-cpp -DXS -DISO -DLIBXC'
opts['LIB_ARP'] = 'libarpack.a'
opts['F90'] = spack_fc
opts['F77'] = spack_f77
if '+omp' in spec:
opts['LDFLAGS'] = self.compiler.openmp_flag + ' -DUSEOMP'
opts['F90_OPTS'] += self.compiler.openmp_flag + ' -DUSEOMP'
opts['F77_OPTS'] += self.compiler.openmp_flag + ' -DUSEOMP'
if '%intel' in spec:
opts['F90_OPTS'] += ' -O3 -cpp -ip -unroll -scalar_rep '
opts['CPP_ON_OPTS'] += ' -DIFORT -DFFTW'
if '%gcc' in spec:
opts['F90_OPTS'] += '-O3 -march=native -ffree-line-length-0'
filter_file('FCFLAGS = @FCFLAGS@',
' '.join(['FCFLAGS = @FCFLAGS@', '-cpp',
self.compiler.openmp_flag]),
'src/libXC/src/Makefile.in')
if '+mkl' in spec:
if '%intel' in spec:
opts['LIB_LPK'] = '-mkl=parallel'
opts['INC_MKL'] = spec['mkl'].headers.include_flags
opts['LIB_MKL'] = spec['mkl'].libs.ld_flags
else:
opts['LIB_LPK'] = ' '.join([spec['lapack'].libs.ld_flags,
spec['blas'].libs.ld_flags,
self.compiler.openmp_flag])
if '+mpi' in spec:
opts['BUILDMPI'] = 'true'
opts['MPIF90'] = spec['mpi'].mpifc
opts['MPIF90_CPP_OPTS'] = self.compiler.openmp_flag
opts['MPIF90_CPP_OPTS'] += ' -DMPI -DMPIRHO -DMPISEC '
opts['MPIF90_OPTS'] = ' '.join(['$(F90_OPTS)', '$(CPP_ON_OPTS) '
'$(MPIF90_CPP_OPTS)'])
opts['MPIF90MT'] = '$(MPIF90)'
else:
opts['BUILDMPI'] = 'false'
if '+scalapack' in spec:
opts['LIB_SCLPK'] = spec['scalapack'].libs.ld_flags
opts['LIB_SCLPK'] += ' ' + self.compiler.openmp_flag
opts['CPP_SCLPK'] = ' -DSCAL '
opts['LIBS_MPI'] = '$(LIB_SCLPK)'
opts['MPIF90_CPP_OPTS'] += ' $(CPP_SCLPK) '
opts['USE_SYS_LAPACK'] = 'true'
opts['LIB_FFT'] = 'fftlib.a'
opts['LIB_BZINT'] = 'libbzint.a'
opts['LIBS'] = '$(LIB_ARP) $(LIB_LPK) $(LIB_FFT) $(LIB_BZINT)'
with open('build/make.inc', 'a') as inc:
for key in opts:
inc.write('{0} = {1}\n'.format(key, opts[key]))
def install(self, spec, prefix):
install_tree('bin', prefix)
install_tree('species', prefix.species)
install_tree('tools', prefix.tools)
def setup_run_environment(self, env):
env.set('WNHOME', self.prefix)
env.set('EXCITINGROOT', self.prefix)
env.set('EXCITINGBIN', self.prefix.bin)
env.set('EXCITINGTOOLS', self.prefix.tools)
env.set('EXCITINGSTM', self.prefix.tools.stm)
env.set('EXCITINGVISUAL', self.prefix.xml.visualizationtemplates)
env.set('EXCITINGCONVERT', self.prefix.xml.inputfileconverter)
env.set('TIMEFORMAT', ' Elapsed time = %0lR')
env.set('WRITEMINMAX', '1')
env.append_path('PYTHONPATH', self.prefix.tools.stm)
env.append_path('PATH', self.prefix.tools)
env.append_path('PATH', self.prefix)
env.append_path('PATH', self.prefix.tools.stm)
|
