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
107 lines
4.0 KiB
Python
107 lines
4.0 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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import os
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from spack.package import *
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class Cpmd(MakefilePackage):
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"""The CPMD code is a parallelized plane wave / pseudopotential
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implementation of Density Functional Theory, particularly
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designed for ab-initio molecular dynamics.
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Move to new directory, download CPMD main archive and patch.to.XXXXs
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manually, and run Spack"""
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homepage = "https://www.cpmd.org/wordpress/"
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basedir = os.getcwd()
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url = "file://{0}/cpmd-v4.3.tar.gz".format(basedir)
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manual_download = True
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version('4.3', sha256='4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4')
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variant('omp', description='Enables the use of OMP instructions',
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default=False)
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variant('mpi', description='Build with MPI support', default=False)
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depends_on('lapack')
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depends_on('mpi', when='+mpi')
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conflicts('^openblas threads=none', when='+omp')
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conflicts('^openblas threads=pthreads', when='+omp')
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patch('file://{0}/patch.to.4612'.format(basedir), sha256='3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915', level=0, when='@4.3')
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patch('file://{0}/patch.to.4615'.format(basedir), sha256='5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb', level=0, when='@4.3')
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patch('file://{0}/patch.to.4616'.format(basedir), sha256='ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4', level=0, when='@4.3')
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patch('file://{0}/patch.to.4621'.format(basedir), sha256='2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca', level=0, when='@4.3')
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patch('file://{0}/patch.to.4624'.format(basedir), sha256='0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53', level=0, when='@4.3')
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def edit(self, spec, prefix):
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# patch configure file
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cbase = 'LINUX-GFORTRAN'
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cp = FileFilter(join_path('configure', cbase))
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# Compilers
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if spec.satisfies('+mpi'):
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fc = spec["mpi"].mpifc
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cc = spec["mpi"].mpicc
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else:
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fc = spack_fc
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cc = spack_cc
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cp.filter('FC=.+', "FC='{0}'".format(fc))
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cp.filter('CC=.+', "CC='{0}'".format(cc))
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cp.filter('LD=.+', "LD='{0}'".format(fc))
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# MPI flag
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if spec.satisfies('+mpi'):
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cp.filter('-D__Linux', '-D__Linux -D__PARALLEL')
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# OMP flag
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if spec.satisfies('+omp'):
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cp.filter('-fopenmp', self.compiler.openmp_flag)
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# lapack
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cp.filter(
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'LIBS=.+',
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"LIBS='{0}'".format(spec['lapack'].libs.ld_flags)
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)
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# LFLAGS
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cp.filter("'-static '", '')
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# Compiler specific
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if spec.satisfies('%fj'):
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cp.filter('-ffixed-form', '-Fixed')
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cp.filter('-ffree-line-length-none', '')
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cp.filter('-falign-commons', '-Kalign_commons')
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# create Makefile
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bash = which('bash')
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if spec.satisfies('+omp'):
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bash('./configure.sh', '-omp', cbase)
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else:
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bash('./configure.sh', cbase)
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def install(self, spec, prefix):
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install_tree('.', prefix)
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def test(self):
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test_dir = self.test_suite.current_test_data_dir
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test_file = join_path(test_dir, '1-h2o-pbc-geoopt.inp')
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opts = []
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if self.spec.satisfies('+mpi'):
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exe_name = self.spec['mpi'].prefix.bin.mpirun
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opts.extend(['-n', '2'])
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opts.append(join_path(self.prefix.bin, 'cpmd.x'))
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else:
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exe_name = 'cpmd.x'
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opts.append(test_file)
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opts.append(test_dir)
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expected = ['2 1 H O 1.84444 0.97604',
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'3 1 H O 1.84444 0.97604',
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'2 1 3 H O H 103.8663'
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]
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self.run_test(exe_name, options=opts, expected=expected)
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