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
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
|
##############################################################################
# Copyright (c) 2013-2016, 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/llnl/spack
# Please also see the LICENSE file 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
##############################################################################
import os
import shutil
import copy
from spack import *
class Cp2k(Package):
"""CP2K is a quantum chemistry and solid state physics software package
that can perform atomistic simulations of solid state, liquid, molecular,
periodic, material, crystal, and biological systems
"""
homepage = 'https://www.cp2k.org'
url = 'https://sourceforge.net/projects/cp2k/files/cp2k-3.0.tar.bz2'
version('3.0', 'c05bc47335f68597a310b1ed75601d35')
variant('mpi', default=True, description='Enable MPI support')
variant('plumed', default=False, description='Enable PLUMED support')
depends_on('python', type='build')
depends_on('lapack')
depends_on('blas')
depends_on('fftw')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+mpi')
depends_on('plumed+shared+mpi', when='+plumed+mpi')
depends_on('plumed+shared~mpi', when='+plumed~mpi')
# TODO : add dependency on libint
# TODO : add dependency on libsmm, libxsmm
# TODO : add dependency on elpa
# TODO : add dependency on CUDA
# TODO : add dependency on PEXSI
# TODO : add dependency on QUIP
# TODO : add dependency on libwannier90
parallel = False
def install(self, spec, prefix):
# Construct a proper filename for the architecture file
cp2k_architecture = '{0.architecture}-{0.compiler.name}'.format(spec)
cp2k_version = 'sopt' if '~mpi' in spec else 'popt'
makefile_basename = '.'.join([cp2k_architecture, cp2k_version])
makefile = join_path('arch', makefile_basename)
# Write the custom makefile
with open(makefile, 'w') as mkf:
# Optimization flags
optflags = {
'gcc': ['-O2',
'-ffast-math',
'-ffree-form',
'-ffree-line-length-none',
'-ftree-vectorize',
'-funroll-loops',
'-mtune=native'],
'intel': ['-O2',
'-pc64',
'-unroll',
'-heap-arrays 64']
}
cppflags = [
'-D__FFTW3',
'-I' + spec['fftw'].prefix.include
]
fcflags = copy.deepcopy(optflags[self.spec.compiler.name])
fcflags.extend([
'-I' + spec['fftw'].prefix.include
])
ldflags = ['-L' + spec['fftw'].prefix.lib]
libs = []
if '+plumed' in self.spec:
# Include Plumed.inc in the Makefile
mkf.write('include {0}\n'.format(
join_path(self.spec['plumed'].prefix.lib,
'plumed',
'src',
'lib',
'Plumed.inc')
))
# Add required macro
cppflags.extend(['-D__PLUMED2'])
libs.extend([
join_path(self.spec['plumed'].prefix.lib, 'libplumed.so')
])
mkf.write('CC = {0.compiler.cc}\n'.format(self))
if '%intel' in self.spec:
# CPP is a commented command in Intel arch of CP2K
# This is the hack through which cp2k developers avoid doing :
#
# ${CPP} <file>.F > <file>.f90
#
# and use `-fpp` instead
mkf.write('CPP = # {0.compiler.cc} -P\n'.format(self))
mkf.write('AR = xiar -r\n')
else:
mkf.write('CPP = {0.compiler.cc} -E\n'.format(self))
mkf.write('AR = ar -r\n')
fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc
mkf.write('FC = {0}\n'.format(fc))
mkf.write('LD = {0}\n'.format(fc))
# Intel
if '%intel' in self.spec:
cppflags.extend([
'-D__INTEL_COMPILER',
'-D__MKL'
])
fcflags.extend([
'-diag-disable 8290,8291,10010,10212,11060',
'-free',
'-fpp'
])
# MPI
if '+mpi' in self.spec:
cppflags.extend([
'-D__parallel',
'-D__SCALAPACK'
])
ldflags.extend([
'-L' + spec['scalapack'].prefix.lib
])
libs.extend(spec['scalapack'].scalapack_shared_libs)
# LAPACK / BLAS
ldflags.extend([
'-L' + spec['lapack'].prefix.lib,
'-L' + spec['blas'].prefix.lib
])
libs.extend([
join_path(spec['fftw'].prefix.lib, 'libfftw3.so'),
spec['lapack'].lapack_shared_lib,
spec['blas'].blas_shared_lib
])
# Write compiler flags to file
mkf.write('CPPFLAGS = {0}\n'.format(' '.join(cppflags)))
mkf.write('FCFLAGS = {0}\n'.format(' '.join(fcflags)))
mkf.write('LDFLAGS = {0}\n'.format(' '.join(ldflags)))
mkf.write('LIBS = {0}\n'.format(' '.join(libs)))
with working_dir('makefiles'):
# Apparently the Makefile bases its paths on PWD
# so we need to set PWD = os.getcwd()
pwd_backup = env['PWD']
env['PWD'] = os.getcwd()
make('ARCH={0}'.format(cp2k_architecture),
'VERSION={0}'.format(cp2k_version))
env['PWD'] = pwd_backup
exe_dir = join_path('exe', cp2k_architecture)
shutil.copytree(exe_dir, self.prefix.bin)
|
