265 lines
10 KiB
Python
265 lines
10 KiB
Python
##############################################################################
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# Copyright (c) 2013-2017, 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 NOTICE and LICENSE files 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('4.1', 'b0534b530592de15ac89828b1541185e')
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version('3.0', 'c05bc47335f68597a310b1ed75601d35')
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variant('mpi', default=True, description='Enable MPI support')
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variant('plumed', default=False, description='Enable PLUMED support')
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depends_on('python', type='build')
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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('libint@:1.2', when='@3.0,4.1')
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depends_on('mpi@2:', when='+mpi')
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depends_on('scalapack', when='+mpi')
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depends_on('plumed+shared+mpi', when='+plumed+mpi')
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depends_on('plumed+shared~mpi', when='+plumed~mpi')
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depends_on('pexsi+fortran', when='+mpi')
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# Apparently cp2k@4.1 needs an "experimental" version of libwannier.a
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# which is only available contacting the developer directly. See INSTALL
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# in the stage of cp2k@4.1
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depends_on('wannier90', when='@3.0+mpi')
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depends_on('elpa', when='+mpi')
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# TODO : add dependency on libsmm, libxsmm
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# TODO : add dependency on CUDA
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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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# Optimization flags
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optflags = {
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'gcc': ['-O2',
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'-ffast-math',
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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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}
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dflags = ['-DNDEBUG']
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cppflags = [
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'-D__FFTW3',
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'-D__LIBINT',
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'-D__LIBINT_MAX_AM=6',
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'-D__LIBDERIV_MAX_AM1=5',
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spec['fftw'].headers.cpp_flags
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]
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if '^mpi@3:' in spec:
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cppflags.append('-D__MPI_VERSION=3')
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elif '^mpi@2:' in spec:
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cppflags.append('-D__MPI_VERSION=2')
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if '^intel-mkl' in spec:
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cppflags.append('-D__FFTSG')
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cflags = copy.deepcopy(optflags[self.spec.compiler.name])
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cxxflags = copy.deepcopy(optflags[self.spec.compiler.name])
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fcflags = copy.deepcopy(optflags[self.spec.compiler.name])
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fcflags.extend([
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'-ffree-form',
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'-ffree-line-length-none',
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spec['fftw'].headers.cpp_flags
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])
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if '%intel' in spec:
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cflags.append('-fp-model precise')
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cxxflags.append('-fp-model precise')
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fcflags.extend(['-fp-model source', '-heap-arrays 64'])
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fftw = find_libraries('libfftw3', root=spec['fftw'].prefix.lib)
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ldflags = [fftw.search_flags]
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if 'superlu-dist@4.3' in spec:
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ldflags = ['-Wl,--allow-multiple-definition'] + ldflags
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libs = [
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join_path(spec['libint'].prefix.lib, 'libint.so'),
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join_path(spec['libint'].prefix.lib, 'libderiv.so'),
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join_path(spec['libint'].prefix.lib, 'libr12.so')
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]
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if '+plumed' in self.spec:
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# Include Plumed.inc in the Makefile
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mkf.write('include {0}\n'.format(
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join_path(self.spec['plumed'].prefix.lib,
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'plumed',
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'src',
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'lib',
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'Plumed.inc')
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))
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# Add required macro
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dflags.extend(['-D__PLUMED2'])
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cppflags.extend(['-D__PLUMED2'])
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libs.extend([
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join_path(self.spec['plumed'].prefix.lib,
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'libplumed.{0}'.format(dso_suffix))
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])
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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\n'.format(self))
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mkf.write('AR = xiar -r\n\n')
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else:
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mkf.write('CPP = {0.compiler.cc} -E\n\n'.format(self))
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mkf.write('AR = ar -r\n\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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# Intel
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if '%intel' in self.spec:
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cppflags.extend([
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'-D__INTEL',
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'-D__HAS_ISO_C_BINDING',
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'-D__USE_CP2K_TRACE',
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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__LIBPEXSI',
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'-D__ELPA3',
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'-D__SCALAPACK'
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])
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if 'wannier90' in spec:
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cppflags.append('-D__WANNIER90')
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fcflags.extend([
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# spec['elpa:fortran'].headers.cpp_flags
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'-I' + join_path(
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spec['elpa'].prefix,
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'include',
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'elpa-{0}'.format(str(spec['elpa'].version)),
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'modules'
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),
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# spec[pexsi:fortran].headers.cpp_flags
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'-I' + join_path(spec['pexsi'].prefix, 'fortran')
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])
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scalapack = spec['scalapack'].libs
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ldflags.append(scalapack.search_flags)
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libs.extend([
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join_path(spec['elpa'].prefix.lib,
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'libelpa.{0}'.format(dso_suffix)),
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join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'),
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join_path(spec['superlu-dist'].prefix.lib,
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'libsuperlu_dist.a'),
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join_path(
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spec['parmetis'].prefix.lib,
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'libparmetis.{0}'.format(dso_suffix)
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),
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join_path(
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spec['metis'].prefix.lib,
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'libmetis.{0}'.format(dso_suffix)
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),
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])
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if 'wannier90' in spec:
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wannier = join_path(
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spec['wannier90'].prefix.lib, 'libwannier.a'
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)
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libs.append(wannier)
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libs.extend(scalapack)
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libs.extend(self.spec['mpi:cxx'].libs)
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libs.extend(self.compiler.stdcxx_libs)
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# LAPACK / BLAS
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lapack = spec['lapack'].libs
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blas = spec['blas'].libs
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ldflags.append((lapack + blas).search_flags)
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libs.extend([str(x) for x in (fftw, lapack, blas)])
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dflags.extend(cppflags)
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cflags.extend(cppflags)
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cxxflags.extend(cppflags)
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fcflags.extend(cppflags)
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# Write compiler flags to file
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mkf.write('DFLAGS = {0}\n\n'.format(' '.join(dflags)))
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mkf.write('CPPFLAGS = {0}\n\n'.format(' '.join(cppflags)))
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mkf.write('CFLAGS = {0}\n\n'.format(' '.join(cflags)))
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mkf.write('CXXFLAGS = {0}\n\n'.format(' '.join(cxxflags)))
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mkf.write('FCFLAGS = {0}\n\n'.format(' '.join(fcflags)))
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mkf.write('LDFLAGS = {0}\n\n'.format(' '.join(ldflags)))
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if '%intel' in spec:
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mkf.write('LDFLAGS_C = {0}\n\n'.format(
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' '.join(ldflags) + ' -nofor_main')
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)
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mkf.write('LIBS = {0}\n\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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