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# Copyright 2013-2021 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)
# adapted from official quantum espresso package
class QESirius(CMakePackage):
"""SIRIUS enabled fork of QuantumESPRESSO. """
homepage = 'https://github.com/electronic-structure/q-e-sirius/'
url = 'https://github.com/electronic-structure/q-e-sirius/archive/v6.5-rc4-sirius.tar.gz'
git = 'https://github.com/electronic-structure/q-e-sirius.git'
maintainers = ['simonpintarelli']
version('develop-ristretto', branch='ristretto')
version('6.7-rc1-sirius', tag='v6.7-rc1-sirius')
variant('mpi', default=True, description='Builds with MPI support')
variant('openmp', default=True, description='Enables OpenMP support')
variant('scalapack', default=False, description='Enables SCALAPACK support')
variant('elpa', default=False, description='Uses ELPA as an eigenvalue solver')
variant('libxc', default=False, description='Support functionals through libxc')
variant('hdf5', default=False, description='Enables HDF5 support')
depends_on('sirius +fortran ~apps')
depends_on('sirius +openmp', when='+openmp')
depends_on('sirius@develop', when='@develop')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack')
depends_on('elpa', when='+elpa')
depends_on('libxc', when='+libxc')
depends_on('hdf5', when='+hdf5')
depends_on('git', type='build')
conflicts('~mpi', when='+scalapack', msg='SCALAPACK requires MPI support')
conflicts('~scalapack', when='+elpa', msg='ELPA requires SCALAPACK support')
def cmake_args(self):
args = [
'-DQE_ENABLE_SIRIUS=ON',
'-DQE_ENABLE_CUDA=OFF',
'-DQE_LAPACK_INTERNAL=OFF',
'-DQE_ENABLE_DOC=OFF',
self.define_from_variant('QE_ENABLE_MPI', 'mpi'),
self.define_from_variant('QE_ENABLE_OPENMP', 'openmp'),
self.define_from_variant('QE_ENABLE_ELPA', 'elpa'),
self.define_from_variant('QE_ENABLE_LIBXC', 'libxc'),
self.define_from_variant('QE_ENABLE_HDF5', 'hdf5'),
self.define_from_variant('QE_ENABLE_SCALAPACK', 'scalapack')
]
# Work around spack issue #19970 where spack sets
# rpaths for MKL just during make, but cmake removes
# them during make install.
if '^mkl' in self.spec:
args.append('-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON')
return args
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