diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/cp2k/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 137 |
1 files changed, 85 insertions, 52 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 53eb29f336..e810c84eb3 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -1,29 +1,9 @@ -############################################################################## -# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC. -# Produced at the Lawrence Livermore National Laboratory. +# Copyright 2013-2018 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. # -# 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 -############################################################################## +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + import os -import shutil import copy from spack import * @@ -36,33 +16,39 @@ class Cp2k(Package): """ homepage = 'https://www.cp2k.org' url = 'https://sourceforge.net/projects/cp2k/files/cp2k-3.0.tar.bz2' + list_url = 'https://sourceforge.net/projects/cp2k/files/' + version('5.1', 'f25cf301aec471d7059179de4dac3ee7') version('4.1', 'b0534b530592de15ac89828b1541185e') version('3.0', 'c05bc47335f68597a310b1ed75601d35') variant('mpi', default=True, description='Enable MPI support') + variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'none'), + description='Library for small matrix multiplications') 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('fftw@3:') + depends_on('libint@1.1.4:1.2', when='@3.0:5.999') + depends_on('libxsmm', when='smm=libxsmm') + depends_on('libxc@2.2.2:') depends_on('mpi@2:', when='+mpi') depends_on('scalapack', when='+mpi') + depends_on('elpa@2011.12:2016.13', when='+mpi') + depends_on('pexsi+fortran@0.9.0:0.9.999', when='+mpi@:4.999') + depends_on('pexsi+fortran@0.10.0:', when='+mpi@5.0:') 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 @@ -78,24 +64,31 @@ class Cp2k(Package): with open(makefile, 'w') as mkf: # Optimization flags optflags = { - 'gcc': ['-O2', - '-ffast-math', - '-ftree-vectorize', - '-funroll-loops', - '-mtune=native'], - 'intel': ['-O2', - '-pc64', - '-unroll'] + 'gcc': [ + '-O2', + '-mtune=native', + '-funroll-loops', + '-ffast-math', + '-ftree-vectorize', + ], 'intel': [ + '-O2', + '-pc64', + '-unroll', + ] } dflags = ['-DNDEBUG'] + libxc = spec['libxc:fortran,static'] + cppflags = [ '-D__FFTW3', '-D__LIBINT', '-D__LIBINT_MAX_AM=6', '-D__LIBDERIV_MAX_AM1=5', - spec['fftw'].headers.cpp_flags + '-D__LIBXC', + spec['fftw'].headers.cpp_flags, + libxc.headers.cpp_flags ] if '^mpi@3:' in spec: @@ -109,18 +102,15 @@ class Cp2k(Package): 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']) + elif '%gcc' in spec: + fcflags.extend(['-ffree-form', '-ffree-line-length-none']) - fftw = find_libraries('libfftw3', root=spec['fftw'].prefix.lib) + fftw = spec['fftw'].libs ldflags = [fftw.search_flags] if 'superlu-dist@4.3' in spec: @@ -160,7 +150,7 @@ class Cp2k(Package): 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('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)) @@ -183,18 +173,34 @@ class Cp2k(Package): cppflags.extend([ '-D__parallel', '-D__LIBPEXSI', - '-D__ELPA3', '-D__SCALAPACK' ]) + + elpa = spec['elpa'] + if spec.satisfies('@:4.999'): + if elpa.satisfies('@:2014.5.999'): + cppflags.append('-D__ELPA') + elif elpa.satisfies('@2014.6:2015.10.999'): + cppflags.append('-D__ELPA2') + else: + cppflags.append('-D__ELPA3') + else: + cppflags.append('-D__ELPA={0}{1:02d}'.format( + elpa.version[0], int(elpa.version[1]))) + fcflags.append('-I' + join_path( + elpa.prefix, 'include', + 'elpa-{0}'.format(str(elpa.version)), 'elpa' + )) + if 'wannier90' in spec: cppflags.append('-D__WANNIER90') fcflags.extend([ # spec['elpa:fortran'].headers.cpp_flags '-I' + join_path( - spec['elpa'].prefix, + elpa.prefix, 'include', - 'elpa-{0}'.format(str(spec['elpa'].version)), + 'elpa-{0}'.format(str(elpa.version)), 'modules' ), # spec[pexsi:fortran].headers.cpp_flags @@ -203,7 +209,7 @@ class Cp2k(Package): scalapack = spec['scalapack'].libs ldflags.append(scalapack.search_flags) libs.extend([ - join_path(spec['elpa'].prefix.lib, + join_path(elpa.prefix.lib, 'libelpa.{0}'.format(dso_suffix)), join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'), join_path(spec['superlu-dist'].prefix.lib, @@ -230,9 +236,36 @@ class Cp2k(Package): # 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)]) + + ldflags.append(libxc.libs.search_flags) + + libs.extend([str(x) for x in (fftw, lapack, blas, libxc.libs)]) + + if 'smm=libsmm' in spec: + lib_dir = join_path('lib', cp2k_architecture, cp2k_version) + mkdirp(lib_dir) + try: + copy(env['LIBSMM_PATH'], join_path(lib_dir, 'libsmm.a')) + except KeyError: + raise KeyError('Point environment variable LIBSMM_PATH to ' + 'the absolute path of the libsmm.a file') + except IOError: + raise IOError('The file LIBSMM_PATH pointed to does not ' + 'exist. Note that it must be absolute path.') + cppflags.extend([ + '-D__HAS_smm_dnn', + '-D__HAS_smm_vec', + ]) + libs.append('-lsmm') + elif 'smm=libxsmm' in spec: + cppflags.extend([ + '-D__LIBXSMM', + spec['libxsmm'].headers.cpp_flags, + ]) + libxsmm = spec['libxsmm'].libs + ldflags.append(libxsmm.search_flags) + libs.append(str(libxsmm)) dflags.extend(cppflags) cflags.extend(cppflags) @@ -261,4 +294,4 @@ class Cp2k(Package): 'VERSION={0}'.format(cp2k_version)) env['PWD'] = pwd_backup exe_dir = join_path('exe', cp2k_architecture) - shutil.copytree(exe_dir, self.prefix.bin) + install_tree(exe_dir, self.prefix.bin) |