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# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
class Rmgdft(CMakePackage):
"""RMGDFT is a high performance real-space density functional code
designed for large scale electronic structure calculations."""
homepage = "http://www.rmgdft.org/"
git = "https://github.com/RMGDFT/rmgdft.git"
maintainers = ['elbriggs']
tags = ['ecp', 'ecp-apps']
version('master', branch='master')
version('4.2.2', tag='v4.2.2')
version('4.2.1', tag='v4.2.1')
variant('build_type', default='Release',
description='The build type to build',
values=('Debug', 'Release', 'RelWithDebInfo'))
variant('qmcpack', default=True,
description='Build with qmcpack interface.')
variant('local_orbitals', default=True,
description='Build O(N) variant.')
# Normally we want this but some compilers (e.g. IBM) are
# very slow when this is on so provide the option to disable
variant('internal_pp', default=True,
description='Include built-in pseudopotentials. Normally '
'enabled but some compilers are slow when '
'this is on so provide a disable option.')
# RMGDFT 4.0.0 or later requires compiler support for C++14
compiler_warning = 'RMGDFT 4.0.0 or later requires a ' \
'compiler with support for C++14'
conflicts('%gcc@:4', when='@3.6.0:', msg=compiler_warning)
conflicts('%intel@:17', when='@3.6.0:', msg=compiler_warning)
conflicts('%pgi@:17', when='@3.6.0:', msg=compiler_warning)
conflicts('%llvm@:3.4', when='@3.6.0:', msg=compiler_warning)
depends_on('cmake', type='build')
depends_on('boost@1.66.0:')
depends_on('fftw-api@3')
depends_on('mpi')
depends_on('hdf5')
# RMG is a hybrid MPI/threads code and performance is
# highly dependent on the threading model of the blas
# libraries. Openblas-openmp is known to work well
# so if spack yields a non-performant build you can
# try to adjust your system config to use it.
depends_on('blas')
conflicts('^atlas',
msg='The atlas threading model is incompatible with RMG')
@property
def build_targets(self):
spec = self.spec
targets = ['rmg-cpu']
if '+local_orbitals' in spec:
targets.append('rmg-on-cpu')
return targets
def cmake_args(self):
spec = self.spec
args = []
if '+qmcpack' in spec:
args.append('-DQMCPACK=1')
else:
args.append('-DQMCPACK=0')
if '+internal_pp' in spec:
args.append('-DUSE_INTERNAL_PSEUDOPOTENTIALS=1')
else:
args.append('-DUSE_INTERNAL_PSEUDOPOTENTIALS=0')
return args
def install(self, spec, prefix):
# create top-level directories
mkdirp(prefix.bin)
mkdirp(prefix.share.tests.RMG)
with working_dir(self.build_directory):
install('rmg-cpu', prefix.bin)
if '+local_orbitals' in spec:
install('rmg-on-cpu', prefix.bin)
# install tests
with working_dir(self.build_directory):
install_tree('tests/RMG', prefix.share.tests.RMG)
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