##############################################################################
# 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') # Build dependency
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)
