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# Copyright 2013-2019 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)
import os
from spack import *
class Sirius(CMakePackage):
"""Domain specific library for electronic structure calculations"""
homepage = "https://github.com/electronic-structure/SIRIUS"
url = "https://github.com/electronic-structure/SIRIUS/archive/v6.1.5.tar.gz"
list_url = "https://github.com/electronic-structure/SIRIUS/releases"
version('6.1.5', sha256='379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb')
variant('shared', default=False, description="Build shared libraries")
variant('openmp', default=True, description="Build with OpenMP support")
variant('fortran', default=False, description="Build Fortran bindings")
variant('elpa', default=False, description="Use ELPA")
variant('vdwxc', default=False, description="Enable libvdwxc support")
variant('scalapack', default=False, description="Enable scalapack support")
depends_on('python')
depends_on('mpi')
depends_on('gsl')
depends_on('lapack')
depends_on('fftw') # SIRIUS does not care about MPI-support in FFTW
depends_on('libxc')
depends_on('spglib')
depends_on('hdf5+hl')
depends_on('pkgconfig', type='build')
depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
depends_on('libvdwxc+mpi', when='+vdwxc')
depends_on('scalapack', when='+scalapack')
# TODO:
# add support for MKL, CUDA, MAGMA, CRAY_LIBSCI, Python bindings, testing
patch("strip-spglib-include-subfolder.patch")
patch("link-libraries-fortran.patch")
@property
def libs(self):
libraries = []
if self.spec.satisfies('+fortran'):
libraries += ['libsirius_f']
return find_libraries(
libraries, root=self.prefix,
shared=self.spec.satisfies('+shared'), recursive=True
)
def cmake_args(self):
def _def(variant, flag=None):
"""Returns "-DUSE_VARIANT:BOOL={ON,OFF}" depending on whether
+variant is set. If the CMake flag differs from the variant
name, pass the flag name explicitly.
"""
return "-D{0}:BOOL={1}".format(
flag if flag else "USE_{0}".format(
variant.strip('+~').upper()
),
"ON" if self.spec.satisfies(variant) else "OFF"
)
args = [
'-DBUILD_SHARED_LIBS=ON',
_def('+openmp'),
_def('+elpa'),
_def('+vdwxc'),
_def('+scalapack'),
_def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
]
if self.spec.satisfies('+elpa'):
elpa = self.spec['elpa']
elpa_suffix = '_openmp' if elpa.satisfies('+openmp') else ''
elpa_incdir = os.path.join(
elpa.prefix,
'include',
'elpa{suffix}-{version!s}'.format(
suffix=elpa_suffix, version=elpa.version),
'elpa')
args += ["-DELPA_INCLUDE_DIR={0}".format(elpa_incdir)]
return args
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