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##############################################################################
# Copyright (c) 2013-2017, 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
##############################################################################
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('4.1', 'b0534b530592de15ac89828b1541185e')
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('libint@:1.2', when='@3.0,4.1')
depends_on('mpi@2:', when='+mpi')
depends_on('scalapack', when='+mpi')
depends_on('plumed+shared+mpi', when='+plumed+mpi')
depends_on('plumed+shared~mpi', when='+plumed~mpi')
depends_on('pexsi+fortran', when='+mpi')
# Apparently cp2k@4.1 needs an "experimental" version of libwannier.a
# which is only available contacting the developer directly. See INSTALL
# in the stage of cp2k@4.1
depends_on('wannier90', when='@3.0+mpi')
depends_on('elpa', when='+mpi')
# TODO : add dependency on libsmm, libxsmm
# TODO : add dependency on CUDA
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',
'-ftree-vectorize',
'-funroll-loops',
'-mtune=native'],
'intel': ['-O2',
'-pc64',
'-unroll']
}
dflags = ['-DNDEBUG']
cppflags = [
'-D__FFTW3',
'-D__LIBINT',
'-D__LIBINT_MAX_AM=6',
'-D__LIBDERIV_MAX_AM1=5',
spec['fftw'].headers.cpp_flags
]
if '^mpi@3:' in spec:
cppflags.append('-D__MPI_VERSION=3')
elif '^mpi@2:' in spec:
cppflags.append('-D__MPI_VERSION=2')
if '^intel-mkl' in spec:
cppflags.append('-D__FFTSG')
cflags = copy.deepcopy(optflags[self.spec.compiler.name])
cxxflags = copy.deepcopy(optflags[self.spec.compiler.name])
fcflags = copy.deepcopy(optflags[self.spec.compiler.name])
fcflags.extend([
'-ffree-form',
'-ffree-line-length-none',
spec['fftw'].headers.cpp_flags
])
if '%intel' in spec:
cflags.append('-fp-model precise')
cxxflags.append('-fp-model precise')
fcflags.extend(['-fp-model source', '-heap-arrays 64'])
fftw = find_libraries('libfftw3', root=spec['fftw'].prefix.lib)
ldflags = [fftw.search_flags]
if 'superlu-dist@4.3' in spec:
ldflags = ['-Wl,--allow-multiple-definition'] + ldflags
libs = [
join_path(spec['libint'].prefix.lib, 'libint.so'),
join_path(spec['libint'].prefix.lib, 'libderiv.so'),
join_path(spec['libint'].prefix.lib, 'libr12.so')
]
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
dflags.extend(['-D__PLUMED2'])
cppflags.extend(['-D__PLUMED2'])
libs.extend([
join_path(self.spec['plumed'].prefix.lib,
'libplumed.{0}'.format(dso_suffix))
])
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\n'.format(self))
mkf.write('AR = xiar -r\n\n')
else:
mkf.write('CPP = {0.compiler.cc} -E\n\n'.format(self))
mkf.write('AR = ar -r\n\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',
'-D__HAS_ISO_C_BINDING',
'-D__USE_CP2K_TRACE',
'-D__MKL'
])
fcflags.extend([
'-diag-disable 8290,8291,10010,10212,11060',
'-free',
'-fpp'
])
# MPI
if '+mpi' in self.spec:
cppflags.extend([
'-D__parallel',
'-D__LIBPEXSI',
'-D__ELPA3',
'-D__SCALAPACK'
])
if 'wannier90' in spec:
cppflags.append('-D__WANNIER90')
fcflags.extend([
# spec['elpa:fortran'].headers.cpp_flags
'-I' + join_path(
spec['elpa'].prefix,
'include',
'elpa-{0}'.format(str(spec['elpa'].version)),
'modules'
),
# spec[pexsi:fortran].headers.cpp_flags
'-I' + join_path(spec['pexsi'].prefix, 'fortran')
])
scalapack = spec['scalapack'].libs
ldflags.append(scalapack.search_flags)
libs.extend([
join_path(spec['elpa'].prefix.lib,
'libelpa.{0}'.format(dso_suffix)),
join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'),
join_path(spec['superlu-dist'].prefix.lib,
'libsuperlu_dist.a'),
join_path(
spec['parmetis'].prefix.lib,
'libparmetis.{0}'.format(dso_suffix)
),
join_path(
spec['metis'].prefix.lib,
'libmetis.{0}'.format(dso_suffix)
),
])
if 'wannier90' in spec:
wannier = join_path(
spec['wannier90'].prefix.lib, 'libwannier.a'
)
libs.append(wannier)
libs.extend(scalapack)
libs.extend(self.spec['mpi:cxx'].libs)
libs.extend(self.compiler.stdcxx_libs)
# LAPACK / BLAS
lapack = spec['lapack'].libs
blas = spec['blas'].libs
ldflags.append((lapack + blas).search_flags)
libs.extend([str(x) for x in (fftw, lapack, blas)])
dflags.extend(cppflags)
cflags.extend(cppflags)
cxxflags.extend(cppflags)
fcflags.extend(cppflags)
# Write compiler flags to file
mkf.write('DFLAGS = {0}\n\n'.format(' '.join(dflags)))
mkf.write('CPPFLAGS = {0}\n\n'.format(' '.join(cppflags)))
mkf.write('CFLAGS = {0}\n\n'.format(' '.join(cflags)))
mkf.write('CXXFLAGS = {0}\n\n'.format(' '.join(cxxflags)))
mkf.write('FCFLAGS = {0}\n\n'.format(' '.join(fcflags)))
mkf.write('LDFLAGS = {0}\n\n'.format(' '.join(ldflags)))
if '%intel' in spec:
mkf.write('LDFLAGS_C = {0}\n\n'.format(
' '.join(ldflags) + ' -nofor_main')
)
mkf.write('LIBS = {0}\n\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)
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