c4521535e7
This enforces conventions that allow for correct handling of multi-valued variants where specifying no value is an option, and adds convenience functionality for specifying multi-valued variants with conflicting sets of values. This also adds a notion of "feature values" for variants, which are those that are understood by the build system (e.g. those that would appear as configure options). In more detail: * Add documentation on variants to the packaging guide * Forbid usage of '' or None as a possible variant value, in particular as a default. To indicate choosing no value, the user must explicitly define an option like 'none'. Without this, multi-valued variants with default set to None were not parsable from the command line (Fixes #6314) * Add "disjoint_sets" function to support the declaration of multi-valued variants with conflicting sets of options. For example a variant "foo" with possible values "a", "b", and "c" where "c" is exclusive of the other values ("foo=a,b" and "foo=c" are valid but "foo=a,c" is not). * Add "any_combination_of" function to support the declaration of multi-valued variants where it is valid to choose none of the values. This automatically defines "none" as an option (exclusive with all other choices); this value does not appear when iterating over the variant's values, for example in "with_or_without" (which constructs autotools option strings from variant values). * The "disjoint_sets" and "any_combination_of" methods return an object which tracks the possible values. It is also possible to indicate that some of these values do not correspond to options understood by the package's build system, such that methods like "with_or_without" will not define options for those values (this occurs automatically for "none") * Add documentation for usage of new functions for specifying multi-valued variants
146 lines
5.1 KiB
Python
146 lines
5.1 KiB
Python
# 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)
|
|
|
|
from spack import *
|
|
|
|
|
|
class Yambo(AutotoolsPackage):
|
|
"""Yambo is a FORTRAN/C code for Many-Body calculations in solid
|
|
state and molecular physics.
|
|
|
|
Yambo relies on the Kohn-Sham wavefunctions generated by two DFT
|
|
public codes: abinit, and PWscf. The code was originally developed
|
|
in the Condensed Matter Theoretical Group of the Physics Department
|
|
at the University of Rome "Tor Vergata" by Andrea Marini. Previous
|
|
to its release under the GPL license, yambo was known as SELF.
|
|
"""
|
|
|
|
homepage = "http://www.yambo-code.org/index.php"
|
|
url = "https://github.com/yambo-code/yambo/archive/4.2.2.tar.gz"
|
|
|
|
version('4.2.2', '97f3513bd726141be5e18072118b6fb5')
|
|
version('4.2.1', '99027014192c0f0f4b5d9b48414ad85d')
|
|
version('4.2.0', '0cbb4d7c9790596d163ebe872d95bd30')
|
|
|
|
variant('dp', default=False, description='Enable double precision')
|
|
variant(
|
|
'profile', values=any_combination_of('time', 'memory'),
|
|
description='Activate profiling of specific sections'
|
|
)
|
|
|
|
variant(
|
|
'io', values=any_combination_of('iotk', 'etsf-io'),
|
|
description='Activate support for different io formats (requires network access)', # noqa
|
|
)
|
|
|
|
# MPI + OpenMP parallelism
|
|
variant('mpi', default=True, description='Enable MPI support')
|
|
variant('openmp', default=False, description='Enable OpenMP support')
|
|
|
|
depends_on('blas')
|
|
depends_on('lapack')
|
|
|
|
# MPI dependencies are forced, until we have proper forwarding of variants
|
|
#
|
|
# Note that yambo is used as an application, and not linked as a library,
|
|
# thus there will be no case where another package pulls-in e.g. netcdf+mpi
|
|
# and wants to depend on yambo~mpi.
|
|
depends_on('mpi', when='+mpi')
|
|
depends_on('netcdf+mpi', when='+mpi')
|
|
depends_on('hdf5+mpi', when='+mpi')
|
|
depends_on('fftw+mpi', when='+mpi')
|
|
depends_on('scalapack', when='+mpi')
|
|
|
|
depends_on('netcdf~mpi', when='~mpi')
|
|
depends_on('hdf5~mpi', when='~mpi')
|
|
depends_on('fftw~mpi', when='~mpi')
|
|
|
|
depends_on('hdf5+fortran')
|
|
depends_on('netcdf')
|
|
depends_on('netcdf-fortran')
|
|
depends_on('libxc@2.0.3:')
|
|
|
|
build_targets = ['all']
|
|
|
|
parallel = False
|
|
|
|
# The configure in the package has the string 'cat config/report'
|
|
# hard-coded, which causes a failure at configure time due to the
|
|
# current working directory in Spack. Fix this by using the absolute
|
|
# path to the file.
|
|
@run_before('configure')
|
|
def filter_configure(self):
|
|
report_abspath = join_path(self.build_directory, 'config', 'report')
|
|
filter_file('config/report', report_abspath, 'configure')
|
|
|
|
def enable_or_disable_time(self, activated):
|
|
return '--enable-time-profile' if activated else '--disable-time-profile' # noqa: E501
|
|
|
|
def enable_or_disable_memory(self, activated):
|
|
return '--enable-memory-profile' if activated else '--disable-memory-profile' # noqa: E501
|
|
|
|
def enable_or_disable_openmp(self, activated):
|
|
return '--enable-open-mp' if activated else '--disable-open-mp'
|
|
|
|
def configure_args(self):
|
|
|
|
args = [
|
|
# As of version 4.2.1 there are hard-coded paths that make
|
|
# the build process fail if the target prefix is not the
|
|
# configure directory
|
|
'--prefix={0}'.format(self.stage.source_path),
|
|
'--disable-keep-objects',
|
|
'--with-editor=none'
|
|
]
|
|
spec = self.spec
|
|
|
|
# Double precision
|
|
args.extend(self.enable_or_disable('dp'))
|
|
|
|
# Application profiling
|
|
args.extend(self.enable_or_disable('profile'))
|
|
|
|
# MPI + threading
|
|
args.extend(self.enable_or_disable('mpi'))
|
|
args.extend(self.enable_or_disable('openmp'))
|
|
|
|
# LAPACK
|
|
if '+mpi' in spec:
|
|
args.append('--with-scalapack-libs={0}'.format(
|
|
spec['scalapack'].libs +
|
|
spec['lapack'].libs +
|
|
spec['blas'].libs
|
|
))
|
|
|
|
args.extend([
|
|
'--with-blas-libs={0}'.format(spec['blas'].libs),
|
|
'--with-lapack-libs={0}'.format(spec['lapack'].libs)
|
|
])
|
|
|
|
# Netcdf
|
|
args.extend([
|
|
'--enable-netcdf-hdf5',
|
|
'--enable-hdf5-compression',
|
|
'--with-hdf5-libs={0}'.format(spec['hdf5'].libs),
|
|
'--with-netcdf-path={0}'.format(spec['netcdf'].prefix),
|
|
'--with-netcdff-path={0}'.format(spec['netcdf-fortran'].prefix)
|
|
])
|
|
|
|
args.extend(self.enable_or_disable('io'))
|
|
|
|
# Other dependencies
|
|
args.append('--with-fft-path={0}'.format(spec['fftw'].prefix))
|
|
args.append('--with-libxc-path={0}'.format(spec['libxc'].prefix))
|
|
|
|
return args
|
|
|
|
def install(self, spec, prefix):
|
|
# As of version 4.2.1 an 'install' target is advertized,
|
|
# but not present
|
|
install_tree('bin', prefix.bin)
|
|
install_tree('lib', prefix.lib)
|
|
install_tree('include', prefix.include)
|
|
install_tree('driver', prefix.driver)
|