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Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 161 |
1 files changed, 161 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py new file mode 100644 index 0000000000..8fdd1e0ca3 --- /dev/null +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -0,0 +1,161 @@ +############################################################################## +# 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') + + depends_on('python') # Build dependency + + depends_on('lapack') + depends_on('blas') + depends_on('fftw') + + depends_on('mpi', when='+mpi') + depends_on('scalapack', when='+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 plumed + # 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: + 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)) + # 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 = [] + # 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) |