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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 SalmonTddft(CMakePackage):
"""SALMON is an open-source computer program for ab-initio
quantum-mechanical calculations of electron dynamics at the nanoscale
that takes place in various situations of light-matter interactions.
It is based on time-dependent density functional theory, solving
time-dependent Kohn-Sham equation in real time and real space
with norm-conserving pseudopotentials."""
homepage = "https://salmon-tddft.jp"
url = "https://salmon-tddft.jp/download/SALMON-v.2.0.0.tar.gz"
version('2.0.0', sha256='c3bb80bc5d338cba21cd8f345acbf2f2d81ef75af069a0a0ddbdc0acf358456c')
version('1.2.1', sha256='a5045149e49abe9dd9edefe00cd1508a1323081bc3d034632176b728effdbaeb')
variant('mpi', default=False, description='Enable MPI')
variant('libxc', default=False, description='Enable libxc')
variant('scalapack', default=False, description='Enable scalapack')
variant('eigenexa', default=False, description='Enable eigenexa')
variant(
'manycore', default=False,
description='Enable optimization of reduction for many-core processor'
)
variant(
'current_processing', default=False,
description='Enable preprocessing of the current computation in RT'
)
depends_on('cmake@3.14:', type='build')
depends_on('mpi', type='link', when='+mpi')
depends_on('scalapack', type='link', when='+scalapack')
depends_on('eigenexa', type='link', when='+eigenexa')
depends_on('lapack', type='link')
depends_on('libxc', type='link', when='+libxc')
depends_on('libxc@:4.9', type='link', when='@:1.9.9 +libxc')
conflicts('+scalapack', when='~mpi')
conflicts('+eigenexa', when='@:1.9.9')
conflicts('+eigenexa', when='~scalapack')
conflicts('+manycore', when='@2.0.0:')
conflicts('+current_processing', when='@2.0.0:')
patch('fjmpi.patch', when='@2.0.0: %fj')
patch('v2.0.libxc-5.0.patch', when='@2.0.0 +libxc')
patch('cmakefix.patch', when='+scalapack')
def cmake_args(self):
define_from_variant = self.define_from_variant
spec = self.spec
define = self.define
args = [
define_from_variant('USE_SCALAPACK', 'scalapack'),
define_from_variant('USE_EIGENEXA', 'eigenexa'),
define_from_variant('USE_MPI', 'mpi'),
define_from_variant('USE_LIBXC', 'libxc'),
define_from_variant('REDUCE_FOR_MANYCORE', 'manycore'),
define_from_variant('CURRENT_PREPROCESSING', 'current_processing')
]
if spec.satisfies('+mpi'):
args.extend([
define('CMAKE_C_COMPILER', spec['mpi'].mpicc),
define('CMAKE_Fortran_COMPILER', spec['mpi'].mpifc),
])
if spec.satisfies('+scalapack'):
math_libs = spec['scalapack'].libs + \
spec['lapack'].libs + spec['blas'].libs
if spec.satisfies('@2.0:'):
args.append(define('ScaLAPACK_VENDOR_FLAGS',
math_libs.ld_flags))
else:
args.extend([
define('BLACS_LINKER_FLAGS', math_libs.ld_flags),
define('BLACS_LIBRARIES', math_libs.libraries),
define('ScaLAPACK_LINKER_FLAGS', math_libs.ld_flags),
define('ScaLAPACK_LIBRARIES', math_libs.libraries)
])
if spec.satisfies('^fujitsu-mpi'):
args.append(define('USE_FJMPI', True))
else:
args.append(define('USE_FJMPI', False))
if spec.satisfies('%fj'):
args.append(self.define('CMAKE_Fortran_MODDIR_FLAG', '-M'))
return args
def flag_handler(self, name, flags):
flags = list(flags)
if name == 'fflags':
if self.spec.satisfies('%gcc'):
flags.append('-ffree-line-length-none')
return (None, None, flags)
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