62927654dd
We'd like to use a consistent checksum scheme everywhere so that we can:
a) incorporate archive checksums into our specs and have a
consistent hashing algorithm across all specs.
b) index mirrors with a consistent type of checksum, and not one that
is dependent on how spack packages are written.
- [x] convert existing md5, sha224, sha512, sha1 checksums to sha256
104 lines
4.2 KiB
Python
104 lines
4.2 KiB
Python
# Copyright 2013-2019 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 import *
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class PyGpaw(PythonPackage):
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"""GPAW is a density-functional theory (DFT) Python code based on the
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projector-augmented wave (PAW) method and the atomic simulation environment
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(ASE)."""
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homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html"
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url = "https://pypi.io/packages/source/g/gpaw/gpaw-1.3.0.tar.gz"
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version('19.8.1', sha256='79dee367d695d68409c4d69edcbad5c8679137d6715da403f6c2500cb2178c2a')
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version('1.3.0', sha256='cf601c69ac496421e36111682bcc1d23da2dba2aabc96be51accf73dea30655c')
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variant('mpi', default=True, description='Build with MPI support')
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variant('scalapack', default=True,
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description='Build with ScaLAPACK support')
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variant('fftw', default=True, description='Build with FFTW support')
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depends_on('mpi', when='+mpi', type=('build', 'link', 'run'))
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depends_on('python@2.6:', type=('build', 'run'), when='@:1.3.0')
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depends_on('python@3.5:', type=('build', 'run'), when='@19.8.1:')
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depends_on('py-ase@3.13.0:', type=('build', 'run'), when='@1.3.0')
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depends_on('py-ase@3.18.0:', type=('build', 'run'), when='@19.8.1')
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depends_on('py-numpy +blas +lapack', type=('build', 'run'))
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depends_on('py-scipy', type=('build', 'run'))
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depends_on('libxc')
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depends_on('blas')
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depends_on('lapack')
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depends_on('fftw+mpi', when='+fftw +mpi')
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depends_on('fftw~mpi', when='+fftw ~mpi')
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depends_on('scalapack', when='+scalapack')
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patch('libxc.patch', when='@1.3.0')
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def patch(self):
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spec = self.spec
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# For build notes see https://wiki.fysik.dtu.dk/gpaw/install.html
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libxc = spec['libxc']
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blas = spec['blas']
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lapack = spec['lapack']
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python_include = spec['python'].headers.directories[0]
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numpy_include = join_path(
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spec['py-numpy'].prefix,
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spec['python'].package.site_packages_dir,
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'numpy', 'core', 'include')
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libs = blas.libs + lapack.libs + libxc.libs
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include_dirs = [
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python_include,
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numpy_include,
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blas.prefix.include,
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lapack.prefix.include,
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libxc.prefix.include
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]
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if '+mpi' in spec:
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libs += spec['mpi'].libs
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mpi_include_dirs = repr([spec['mpi'].prefix.include])
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mpi_library_dirs = repr(list(spec['mpi'].libs.directories))
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include_dirs.append(spec['mpi'].prefix.include)
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if '+scalapack' in spec:
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libs += spec['scalapack'].libs
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include_dirs.append(spec['scalapack'].prefix.include)
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scalapack_macros = repr([
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('GPAW_NO_UNDERSCORE_CBLACS', '1'),
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('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')
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])
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if '+fftw' in spec:
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libs += spec['fftw'].libs
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include_dirs.append(spec['fftw'].prefix.include)
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lib_dirs = list(libs.directories)
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libs = list(libs.names)
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rpath_str = ':'.join(self.rpath)
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with open('customize.py', 'w') as f:
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f.write("libraries = {0}\n".format(repr(libs)))
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f.write("include_dirs = {0}\n".format(repr(include_dirs)))
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f.write("library_dirs = {0}\n".format(repr(lib_dirs)))
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f.write(
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"extra_link_args += ['-Wl,-rpath={0}']\n".format(rpath_str)
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)
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if '+mpi' in spec:
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f.write("define_macros += [('PARALLEL', '1')]\n")
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f.write("compiler='{0}'\n".format(spec['mpi'].mpicc))
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f.write("mpicompiler = '{0}'\n".format(spec['mpi'].mpicc))
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f.write("mpi_include_dirs = {0}\n".format(mpi_include_dirs))
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f.write("mpi_library_dirs = {0}\n".format(mpi_library_dirs))
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else:
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f.write("compiler='{0}'\n".format(self.compiler.cc))
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f.write("mpicompiler = None\n")
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if '+scalapack' in spec:
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f.write("scalapack = True\n")
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f.write("define_macros += {0}\n".format(scalapack_macros))
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if '+fftw' in spec:
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f.write("fftw = True\n")
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