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# 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 PyGpaw(PythonPackage):
"""GPAW is a density-functional theory (DFT) Python code based on the
projector-augmented wave (PAW) method and the atomic simulation environment
(ASE)."""
homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html"
url = "https://pypi.io/packages/source/g/gpaw/gpaw-1.3.0.tar.gz"
version('19.8.1', sha256='79dee367d695d68409c4d69edcbad5c8679137d6715da403f6c2500cb2178c2a')
version('1.3.0', sha256='cf601c69ac496421e36111682bcc1d23da2dba2aabc96be51accf73dea30655c')
variant('mpi', default=True, description='Build with MPI support')
variant('scalapack', default=True,
description='Build with ScaLAPACK support')
variant('fftw', default=True, description='Build with FFTW support')
depends_on('mpi', when='+mpi', type=('build', 'link', 'run'))
depends_on('python@2.6:', type=('build', 'run'), when='@:1.3.0')
depends_on('python@3.5:', type=('build', 'run'), when='@19.8.1:')
depends_on('py-ase@3.13.0:', type=('build', 'run'), when='@1.3.0')
depends_on('py-ase@3.18.0:', type=('build', 'run'), when='@19.8.1')
depends_on('py-numpy +blas +lapack', type=('build', 'run'))
depends_on('py-scipy', type=('build', 'run'))
depends_on('libxc')
depends_on('blas')
depends_on('lapack')
depends_on('fftw+mpi', when='+fftw +mpi')
depends_on('fftw~mpi', when='+fftw ~mpi')
depends_on('scalapack', when='+scalapack')
patch('libxc.patch', when='@1.3.0')
def patch(self):
spec = self.spec
# For build notes see https://wiki.fysik.dtu.dk/gpaw/install.html
libxc = spec['libxc']
blas = spec['blas']
lapack = spec['lapack']
python_include = spec['python'].headers.directories[0]
numpy_include = join_path(
spec['py-numpy'].prefix,
spec['python'].package.site_packages_dir,
'numpy', 'core', 'include')
libs = blas.libs + lapack.libs + libxc.libs
include_dirs = [
python_include,
numpy_include,
blas.prefix.include,
lapack.prefix.include,
libxc.prefix.include
]
if '+mpi' in spec:
libs += spec['mpi'].libs
mpi_include_dirs = repr([spec['mpi'].prefix.include])
mpi_library_dirs = repr(list(spec['mpi'].libs.directories))
include_dirs.append(spec['mpi'].prefix.include)
if '+scalapack' in spec:
libs += spec['scalapack'].libs
include_dirs.append(spec['scalapack'].prefix.include)
scalapack_macros = repr([
('GPAW_NO_UNDERSCORE_CBLACS', '1'),
('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')
])
if '+fftw' in spec:
libs += spec['fftw'].libs
include_dirs.append(spec['fftw'].prefix.include)
lib_dirs = list(libs.directories)
libs = list(libs.names)
rpath_str = ':'.join(self.rpath)
with open('customize.py', 'w') as f:
f.write("libraries = {0}\n".format(repr(libs)))
f.write("include_dirs = {0}\n".format(repr(include_dirs)))
f.write("library_dirs = {0}\n".format(repr(lib_dirs)))
f.write(
"extra_link_args += ['-Wl,-rpath={0}']\n".format(rpath_str)
)
if '+mpi' in spec:
f.write("define_macros += [('PARALLEL', '1')]\n")
f.write("compiler='{0}'\n".format(spec['mpi'].mpicc))
f.write("mpicompiler = '{0}'\n".format(spec['mpi'].mpicc))
f.write("mpi_include_dirs = {0}\n".format(mpi_include_dirs))
f.write("mpi_library_dirs = {0}\n".format(mpi_library_dirs))
else:
f.write("compiler='{0}'\n".format(self.compiler.cc))
f.write("mpicompiler = None\n")
if '+scalapack' in spec:
f.write("scalapack = True\n")
f.write("define_macros += {0}\n".format(scalapack_macros))
if '+fftw' in spec:
f.write("fftw = True\n")
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