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authoralalazo <massimiliano.culpo@googlemail.com>2016-07-30 11:00:47 +0200
committeralalazo <massimiliano.culpo@googlemail.com>2016-08-01 10:41:33 +0200
commitec09dfe5d13531a8d2f78ded5e03b0615f51e59c (patch)
tree0ad356c5cf521740093a6adf851d82100cce9d65 /var
parentfbbb82259a74e53a3fd55ad742e4e1b4f9afac8c (diff)
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cp2k : added package
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/cp2k/package.py161
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
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+++ b/var/spack/repos/builtin/packages/cp2k/package.py
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+##############################################################################
+# 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)