18c2f1a57a
Explicitly import package utilities in all packages, and corresponding fallout.
This includes:
* rename `spack.package` to `spack.package_base`
* rename `spack.pkgkit` to `spack.package`
* update all packages in builtin, builtin_mock and tutorials to include `from spack.package import *`
* update spack style
* ensure packages include the import
* automatically add the new import and remove any/all imports of `spack` and `spack.pkgkit`
from packages when using `--fix`
* add support for type-checking packages with mypy when SPACK_MYPY_CHECK_PACKAGES
is set in the environment
* fix all type checking errors in packages in spack upstream
* update spack create to include the new imports
* update spack repo to inject the new import, injection persists to allow for a deprecation period
Original message below:
As requested @adamjstewart, update all packages to use pkgkit. I ended up using isort to do this,
so repro is easy:
```console
$ isort -a 'from spack.pkgkit import *' --rm 'spack' ./var/spack/repos/builtin/packages/*/package.py
$ spack style --fix
```
There were several line spacing fixups caused either by space manipulation in isort or by packages
that haven't been touched since we added requirements, but there are no functional changes in here.
* [x] add config to isort to make sure this is maintained going forward
194 lines
7.6 KiB
Python
194 lines
7.6 KiB
Python
# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack.package import *
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class Elk(MakefilePackage):
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"""An all-electron full-potential linearised augmented-plane wave
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(FP-LAPW) code with many advanced features."""
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homepage = 'https://elk.sourceforge.io/'
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url = 'https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz'
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version('7.2.42', sha256='73f03776dbf9b2147bfcc5b7c062af5befa0944608f6fc4b6a1e590615400fc6')
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version('7.1.14', sha256='7c2ff30f4b1d72d5dc116de9d70761f2c206700c69d85dd82a17a5a6374453d2')
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version('7.0.12', sha256='9995387c681d0e5a9bd52cb274530b23c0370468b6be86f6c90a6ec445cb8a01')
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version('3.3.17', sha256='c9b87ae4ef367ed43afc2d43eb961745668e40670995e8e24c13db41b7e85d73', deprecated=True)
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# what linear algebra packages to use? the choices are
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# internal - use internal libraries
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# generic - use spack-provided blas and lapack
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# openblas - use openblas specifically, with special support for multithreading.
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# mkl - use mkl specifically, with special support for multithreading
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# should be used with fft=mkl
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# blis - use internal lapack and blas implementation from blis
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variant('linalg', default='internal', multi=False,
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description='Build with custom BLAS library',
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values=('internal', 'generic', 'openblas', 'mkl', 'blis'))
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# what FFT package to use? The choices are
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# internal - use internal library
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# fftw - fftw3 with special code
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# mkl - use mklr with fft code
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# should be used with linalg=mkls
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variant('fft', default='internal', multi=False,
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description='Build with custom FFT library',
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values=('internal', 'fftw', 'mkl'))
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# check that if fft=mkl then linalg=mkl and vice versa.
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conflicts('linalg=mkl', when='fft=fftw')
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conflicts('linalg=mkl', when='fft=internal')
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conflicts('linalg=blis', when='@:3')
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conflicts('fft=mkl', when='linalg=internal')
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conflicts('fft=mkl', when='linalg=generic')
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conflicts('fft=mkl', when='linalg=openblas')
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conflicts('fft=mkl', when='linalg=blis')
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variant('mpi', default=True,
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description='Enable MPI parallelism')
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variant('openmp', default=True,
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description='Enable OpenMP support')
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variant('libxc', default=True,
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description='Link to Libxc functional library')
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variant('w90', default=False,
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description='wannier90 support, requires wannier90 library')
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depends_on('blas', when='linalg=generic')
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depends_on('lapack', when='linalg=generic')
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depends_on('mkl', when='linalg=mkl')
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depends_on('mkl threads=openmp', when='linalg=mkl +openmp')
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depends_on('openblas', when='linalg=openblas')
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depends_on('openblas threads=openmp', when='linalg=openblas +openmp')
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depends_on('blis', when='linalg=blis')
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depends_on('blis threads=openmp', when='linalg=blis +openmp')
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depends_on('fftw', when='fft=fftw')
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depends_on('fftw +openmp', when='fft=fftw +openmp')
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depends_on('mkl', when='fft=mkl')
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depends_on('mpi@2:', when='+mpi')
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depends_on('libxc@5:', when='@7:+libxc')
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depends_on('libxc@:3', when='@:3+libxc')
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depends_on('wannier90', when='+w90')
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# Cannot be built in parallel
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parallel = False
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def edit(self, spec, prefix):
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# Dictionary of configuration options with default values assigned
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config = {
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'MAKE': 'make',
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'AR': 'ar',
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'LIB_LPK': 'lapack.a blas.a',
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'LIB_FFT': 'fftlib.a',
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'SRC_MPI': 'mpi_stub.f90',
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'SRC_MKL': 'mkl_stub.f90',
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'SRC_OBLAS': 'oblas_stub.f90',
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'SRC_OMP': 'omp_stub.f90',
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'SRC_BLIS': 'blis_stub.f90',
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'SRC_libxc': 'libxcifc_stub.f90',
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'SRC_FFT': 'zfftifc.f90',
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'SRC_W90S': 'w90_stub.f90',
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'F90': spack_fc,
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'F77': spack_f77
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}
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# Compiler-specific flags
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flags = ''
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if self.compiler.name == 'intel':
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flags = '-O3 -ip -unroll -no-prec-div'
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elif self.compiler.name == 'gcc':
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flags = '-O3 -ffast-math -funroll-loops'
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elif self.compiler.name == 'pgi':
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flags = '-O3 -lpthread'
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elif self.compiler.name == 'g95':
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flags = '-O3 -fno-second-underscore'
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elif self.compiler.name == 'nag':
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flags = '-O4 -kind=byte -dusty -dcfuns'
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elif self.compiler.name == 'xl':
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flags = '-O3'
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config['F90_OPTS'] = flags
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config['F77_OPTS'] = flags
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if '+mpi' in spec:
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config['F90'] = spec['mpi'].mpifc
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config['F77'] = spec['mpi'].mpif77
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config['SRC_MPI'] = ' '
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# OpenMP support
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if '+openmp' in spec:
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config['F90_OPTS'] += ' ' + self.compiler.openmp_flag
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config['F77_OPTS'] += ' ' + self.compiler.openmp_flag
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config['SRC_OMP'] = ' '
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# BLAS/LAPACK support
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# Note: openblas must be compiled with OpenMP support
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# if the +openmp variant is chosen
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if 'linalg=generic' in spec:
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blas = spec['blas'].libs.joined()
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lapack = spec['lapack'].libs.joined()
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config['LIB_LPK'] = ' '.join([lapack, blas])
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if 'linalg=openblas' in spec:
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config['LIB_LPK'] = spec['openblas'].libs.ld_flags
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config['SRC_OBLAS'] = ' '
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if 'linalg=mkl' in spec:
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config['LIB_LPK'] = spec['mkl'].libs.ld_flags
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config['SRC_MKL'] = ' '
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if 'linalg=blis' in spec:
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config['LIB_LPK'] = ' '.join(['lapack.a ', spec['blis'].libs.ld_flags])
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config['SRC_BLIS'] = ' '
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# FFT
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if 'fft=fftw' in spec:
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config['LIB_FFT'] = spec['fftw'].libs.ld_flags
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config['SRC_FFT'] = 'zfftifc_fftw.f90'
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if 'fftw=mkl' in spec:
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config['LIB_FFT'] = spec['mkl'].libs.ld_flags
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config['SRC_FFT'] = ' '
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# MPI support
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if '+mpi' in spec:
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config['F90'] = spec['mpi'].mpifc
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config['F77'] = spec['mpi'].mpif77
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else:
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config['F90'] = spack_fc
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config['F77'] = spack_f77
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config['SRC_MPI'] = 'mpi_stub.f90'
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# OpenMP support
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if '+openmp' in spec:
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config['F90_OPTS'] += ' ' + self.compiler.openmp_flag
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config['F77_OPTS'] += ' ' + self.compiler.openmp_flag
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config['SRC_OMP'] = ' '
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# Libxc support
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if '+libxc' in spec:
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config['LIB_libxc'] = ' '.join([
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join_path(spec['libxc'].prefix.lib, 'libxcf90.so'),
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join_path(spec['libxc'].prefix.lib, 'libxc.so')
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])
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if self.spec.satisfies('@7:'):
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config['SRC_libxc'] = 'libxcf90.f90 libxcifc.f90'
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else:
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config['SRC_libxc'] = 'libxc_funcs.f90 libxc.f90 libxcifc.f90'
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# Write configuration options to include file
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with open('make.inc', 'w') as inc:
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for key in config:
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inc.write('{0} = {1}\n'.format(key, config[key]))
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def install(self, spec, prefix):
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# The Elk Makefile does not provide an install target
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mkdir(prefix.bin)
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install('src/elk', prefix.bin)
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install('src/eos/eos', prefix.bin)
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install('src/spacegroup/spacegroup', prefix.bin)
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install_tree('examples', join_path(prefix, 'examples'))
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install_tree('species', join_path(prefix, 'species'))
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