fleur: new package (#26631)
This commit is contained in:
Daniele Cesarini
GitHub
parent
af2ecf87d4
commit
a36a5ab624
182
var/spack/repos/builtin/packages/fleur/package.py
Normal file
182
var/spack/repos/builtin/packages/fleur/package.py
Normal file
@ -0,0 +1,182 @@
|
||||
# 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)
|
||||
|
||||
from spack import *
|
||||
|
||||
|
||||
class Fleur(Package):
|
||||
"""FLEUR (Full-potential Linearised augmented plane wave in EURope)
|
||||
is a code family for calculating groundstate as well as excited-state properties
|
||||
of solids within the context of density functional theory (DFT)."""
|
||||
|
||||
homepage = "https://www.flapw.de/MaX-5.1"
|
||||
git = "https://iffgit.fz-juelich.de/fleur/fleur.git"
|
||||
|
||||
version('develop', branch='develop')
|
||||
version('5.1', tag='MaX-R5.1')
|
||||
version('5.0', tag='MaX-R5')
|
||||
version('4.0', tag='MaX-R4')
|
||||
version('3.1', tag='MaX-R3.1')
|
||||
|
||||
variant('mpi', default=True, description='Enable MPI support')
|
||||
variant('hdf5', default=False, description='Enable HDF5 support')
|
||||
variant('scalapack', default=False, description='Enable SCALAPACK')
|
||||
variant('fft', default='internal', values=('internal', 'mkl', 'fftw'),
|
||||
description="Enable the use of Intel MKL FFT/FFTW provider")
|
||||
variant('elpa', default=False, description="Enable ELPA support")
|
||||
variant('magma', default=False, description='Enable Magma support')
|
||||
variant('external_libxc', default=False, description='Enable external libxc support')
|
||||
variant('spfft', default=False, description='Enable spfft support')
|
||||
variant('wannier90', default=False, description='Enable wannier90 support')
|
||||
variant('openmp', default=False, description="Enable OpenMP support.")
|
||||
variant('build_type', default='RelWithDebInfo',
|
||||
description='The build type to build',
|
||||
values=('Debug', 'Release', 'RelWithDebInfo'))
|
||||
|
||||
depends_on('cmake', type='build')
|
||||
depends_on('python@3:', type='build')
|
||||
depends_on('blas')
|
||||
depends_on('lapack')
|
||||
depends_on('libxml2')
|
||||
depends_on('mpi', when='+mpi')
|
||||
depends_on('intel-mkl', when="fft=mkl")
|
||||
depends_on('fftw-api', when='fft=fftw')
|
||||
depends_on('scalapack', when='+scalapack')
|
||||
depends_on('libxc', when='+external_libxc')
|
||||
depends_on('hdf5+hl+fortran', when='+hdf5')
|
||||
depends_on('magma+fortran', when='+magma')
|
||||
depends_on('wannier90', when='+wannier90')
|
||||
depends_on('spfft+fortran~openmp', when='+spfft~openmp')
|
||||
depends_on('spfft+fortran+openmp', when='+spfft+openmp')
|
||||
depends_on('elpa~openmp', when='+elpa~openmp')
|
||||
depends_on('elpa+openmp', when='+elpa+openmp')
|
||||
|
||||
phases = ['configure', 'build', 'install']
|
||||
|
||||
conflicts('%intel@:16.0.4',
|
||||
msg='ifort version <16.0 will most probably not work correctly')
|
||||
conflicts('%gcc@:6.3.0',
|
||||
msg='gfortran is known to work with versions newer than v6.3')
|
||||
conflicts('%pgi@:18.4.0',
|
||||
msg='You need at least PGI version 18.4 \
|
||||
but might still run into some problems.')
|
||||
conflicts('~scalapack', when='+elpa',
|
||||
msg='ELPA requires scalapack support')
|
||||
conflicts('@:5.0', when='fft=fftw',
|
||||
msg='FFTW interface is supported from Fleur v5.0')
|
||||
conflicts('@:5.0', when='+wannier90',
|
||||
msg='wannier90 is supported from Fleur v5.0')
|
||||
conflicts('@:4.0', when='+spfft',
|
||||
msg='SpFFT is supported from Fleur v4.0')
|
||||
conflicts('@:4.0', when='+external_libxc',
|
||||
msg='External libxc is supported from Fleur v4.0')
|
||||
|
||||
def setup_build_environment(self, env):
|
||||
spec = self.spec
|
||||
|
||||
if '+mpi' in spec:
|
||||
env.set('CC', spec['mpi'].mpicc, force=True)
|
||||
env.set('FC', spec['mpi'].mpifc, force=True)
|
||||
env.set('CXX', spec['mpi'].mpicxx, force=True)
|
||||
|
||||
def configure(self, spec, prefix):
|
||||
spec = self.spec
|
||||
sh = which('bash')
|
||||
|
||||
options = {
|
||||
"-link": [],
|
||||
"-libdir": [],
|
||||
"-includedir": [],
|
||||
# "-flags": []
|
||||
}
|
||||
|
||||
options["-link"].append(spec['blas'].libs.link_flags)
|
||||
options["-libdir"].append(spec['blas'].prefix.lib)
|
||||
options["-includedir"].append(spec['blas'].prefix.include)
|
||||
|
||||
options["-link"].append(spec['lapack'].libs.link_flags)
|
||||
options["-libdir"].append(spec['lapack'].prefix.lib)
|
||||
options["-includedir"].append(spec['lapack'].prefix.include)
|
||||
|
||||
options["-link"].append(spec['libxml2'].libs.link_flags)
|
||||
options["-libdir"].append(spec['libxml2'].prefix.lib)
|
||||
options["-includedir"].append(spec['libxml2'].prefix.include)
|
||||
options["-includedir"].append(
|
||||
join_path(spec['libxml2'].prefix.include, "libxml2")
|
||||
)
|
||||
|
||||
if 'fft=mkl' in spec:
|
||||
options["-link"].append(spec['intel-mkl'].libs.link_flags)
|
||||
options["-libdir"].append(spec['intel-mkl'].prefix.lib)
|
||||
options["-includedir"].append(spec['intel-mkl'].prefix.include)
|
||||
if 'fft=fftw' in spec:
|
||||
options["-link"].append(spec['fftw-api'].libs.link_flags)
|
||||
options["-libdir"].append(spec['fftw-api'].prefix.lib)
|
||||
options["-includedir"].append(spec['fftw-api'].prefix.include)
|
||||
if '+scalapack' in spec:
|
||||
options["-link"].append(spec['scalapack'].libs.link_flags)
|
||||
options["-libdir"].append(spec['scalapack'].prefix.lib)
|
||||
if '+external_libxc' in spec:
|
||||
# Workaround: The fortran library is called libxcf90.a/so
|
||||
# but spec['wannier90'].libs.link_flags return -lxc
|
||||
options["-link"].append('-lxcf90')
|
||||
options["-libdir"].append(spec['libxc'].prefix.lib)
|
||||
options["-includedir"].append(spec['libxc'].prefix.include)
|
||||
if '+hdf5' in spec:
|
||||
options["-link"].append(spec['hdf5'].libs.link_flags)
|
||||
options["-libdir"].append(spec['hdf5'].prefix.lib)
|
||||
options["-includedir"].append(spec['hdf5'].prefix.include)
|
||||
if '+magma' in spec:
|
||||
options["-link"].append(spec['magma'].libs.link_flags)
|
||||
options["-libdir"].append(spec['magma'].prefix.lib)
|
||||
options["-includedir"].append(spec['magma'].prefix.include)
|
||||
if '+wannier90' in spec:
|
||||
# Workaround: The library is not called wannier90.a/so
|
||||
# for this reason spec['wannier90'].libs.link_flags fails!
|
||||
options["-link"].append('-lwannier')
|
||||
options["-libdir"].append(spec['wannier90'].prefix.lib)
|
||||
if '+spfft' in spec:
|
||||
options["-link"].append(spec['spfft'].libs.link_flags)
|
||||
# Workaround: The library is installed in /lib64 not /lib
|
||||
options["-libdir"].append(spec['spfft'].prefix.lib + "64")
|
||||
# Workaround: The library needs spfft.mod in include/spfft path
|
||||
options["-includedir"].append(
|
||||
join_path(spec['spfft'].prefix.include, "spfft")
|
||||
)
|
||||
if '+elpa' in spec:
|
||||
options["-link"].append(spec['elpa'].libs.link_flags)
|
||||
options["-libdir"].append(spec['elpa'].prefix.lib)
|
||||
# Workaround: The library needs elpa.mod in include/elpa_%VERS/modules
|
||||
options["-includedir"].append(spec['elpa'].prefix.include)
|
||||
options["-includedir"].append(spec['elpa'].headers.include_flags[2:])
|
||||
options["-includedir"].append(
|
||||
join_path(spec['elpa'].headers.include_flags[2:], "modules")
|
||||
)
|
||||
|
||||
args = []
|
||||
args.append("-link")
|
||||
args.append(" ".join(options["-link"]))
|
||||
args.append("-libdir")
|
||||
args.append(" ".join(options["-libdir"]))
|
||||
args.append("-includedir")
|
||||
args.append(" ".join(options["-includedir"]))
|
||||
# args.append("-flags")
|
||||
# args.append(" ".join(options["-flags"]))
|
||||
|
||||
sh('configure.sh', *args)
|
||||
|
||||
def build(self, spec, prefix):
|
||||
with working_dir('build'):
|
||||
make()
|
||||
|
||||
def install(self, spec, prefix):
|
||||
with working_dir('build'):
|
||||
# copy bin
|
||||
mkdirp(prefix.bin)
|
||||
if '+mpi' in spec:
|
||||
install('fleur_MPI', prefix.bin)
|
||||
else:
|
||||
install('fleur', prefix.bin)
|
||||
install('inpgen', prefix.bin)
|
||||
Loading…
Reference in New Issue
Block a user