cp2k : added package
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var/spack/repos/builtin/packages/cp2k/package.py
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var/spack/repos/builtin/packages/cp2k/package.py
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##############################################################################
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# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the LICENSE file for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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import os
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import shutil
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import copy
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from spack import *
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class Cp2k(Package):
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"""CP2K is a quantum chemistry and solid state physics software package
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that can perform atomistic simulations of solid state, liquid, molecular,
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periodic, material, crystal, and biological systems
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"""
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homepage = 'https://www.cp2k.org'
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url = 'https://sourceforge.net/projects/cp2k/files/cp2k-3.0.tar.bz2'
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version('3.0', 'c05bc47335f68597a310b1ed75601d35')
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variant('mpi', default=True, description='Enable MPI support')
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depends_on('python') # Build dependency
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depends_on('lapack')
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depends_on('blas')
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depends_on('fftw')
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depends_on('mpi', when='+mpi')
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depends_on('scalapack', when='+mpi')
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# TODO : add dependency on libint
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# TODO : add dependency on libsmm, libxsmm
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# TODO : add dependency on elpa
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# TODO : add dependency on CUDA
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# TODO : add dependency on PEXSI
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# TODO : add dependency on QUIP
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# TODO : add dependency on plumed
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# TODO : add dependency on libwannier90
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parallel = False
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def install(self, spec, prefix):
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# Construct a proper filename for the architecture file
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cp2k_architecture = '{0.architecture}-{0.compiler.name}'.format(spec)
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cp2k_version = 'sopt' if '~mpi' in spec else 'popt'
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makefile_basename = '.'.join([cp2k_architecture, cp2k_version])
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makefile = join_path('arch', makefile_basename)
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# Write the custom makefile
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with open(makefile, 'w') as mkf:
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mkf.write('CC = {0.compiler.cc}\n'.format(self))
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if '%intel' in self.spec:
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# CPP is a commented command in Intel arch of CP2K
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# This is the hack through which cp2k developers avoid doing :
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#
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# ${CPP} <file>.F > <file>.f90
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#
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# and use `-fpp` instead
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mkf.write('CPP = # {0.compiler.cc} -P\n'.format(self))
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mkf.write('AR = xiar -r\n')
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else:
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mkf.write('CPP = {0.compiler.cc} -E\n'.format(self))
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mkf.write('AR = ar -r\n')
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fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc
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mkf.write('FC = {0}\n'.format(fc))
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mkf.write('LD = {0}\n'.format(fc))
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# Optimization flags
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optflags = {
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'gcc': ['-O2',
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'-ffast-math',
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'-ffree-form',
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'-ffree-line-length-none',
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'-ftree-vectorize',
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'-funroll-loops',
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'-mtune=native'],
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'intel': ['-O2',
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'-pc64',
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'-unroll',
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'-heap-arrays 64']
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}
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cppflags = [
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'-D__FFTW3',
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'-I' + spec['fftw'].prefix.include
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]
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fcflags = copy.deepcopy(optflags[self.spec.compiler.name])
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fcflags.extend([
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'-I' + spec['fftw'].prefix.include
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])
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ldflags = ['-L' + spec['fftw'].prefix.lib]
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libs = []
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# Intel
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if '%intel' in self.spec:
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cppflags.extend([
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'-D__INTEL_COMPILER',
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'-D__MKL'
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])
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fcflags.extend([
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'-diag-disable 8290,8291,10010,10212,11060',
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'-free',
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'-fpp'
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])
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# MPI
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if '+mpi' in self.spec:
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cppflags.extend([
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'-D__parallel',
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'-D__SCALAPACK'
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])
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ldflags.extend([
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'-L' + spec['scalapack'].prefix.lib
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])
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libs.extend(spec['scalapack'].scalapack_shared_libs)
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# LAPACK / BLAS
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ldflags.extend([
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'-L' + spec['lapack'].prefix.lib,
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'-L' + spec['blas'].prefix.lib
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])
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libs.extend([
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join_path(spec['fftw'].prefix.lib, 'libfftw3.so'),
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spec['lapack'].lapack_shared_lib,
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spec['blas'].blas_shared_lib
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])
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# Write compiler flags to file
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mkf.write('CPPFLAGS = {0}\n'.format(' '.join(cppflags)))
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mkf.write('FCFLAGS = {0}\n'.format(' '.join(fcflags)))
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mkf.write('LDFLAGS = {0}\n'.format(' '.join(ldflags)))
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mkf.write('LIBS = {0}\n'.format(' '.join(libs)))
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with working_dir('makefiles'):
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# Apparently the Makefile bases its paths on PWD
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# so we need to set PWD = os.getcwd()
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pwd_backup = env['PWD']
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env['PWD'] = os.getcwd()
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make('ARCH={0}'.format(cp2k_architecture),
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'VERSION={0}'.format(cp2k_version))
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env['PWD'] = pwd_backup
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exe_dir = join_path('exe', cp2k_architecture)
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shutil.copytree(exe_dir, self.prefix.bin)
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