def header(self):
self()
nodename, machine = os.uname()[1::3]
self('User: '******'USER', '???') + '@' + nodename)
self('Date: ', time.asctime())
self('Arch: ', machine)
self('Pid: ', os.getpid())
self('Python: {0}.{1}.{2}'.format(*sys.version_info[:3]))
# Espresso
line = os.path.dirname(xespresso.__file__)
githash = search_current_git_hash(xespresso)
if githash is not None:
line += ' ({:.10})'.format(githash)
self('xespresso: ', line)
# ASE
line = '%s (version %s' % (os.path.dirname(ase.__file__), ase_version)
githash = search_current_git_hash(ase)
if githash is not None:
line += '-{:.10}'.format(githash)
line += ')'
self('ase: ', line)
self('\n'*2)
def format_dependency(modname: str) -> Tuple[str, str]:
"""Return (name, path) for given module."""
try:
module = importlib.import_module(modname)
except ImportError:
return modname, 'not installed'
version = getattr(module, '__version__', '?')
name = f'{modname}-{version}'
if modname == 'ase':
githash = search_current_git_hash(module)
if githash:
name += '-{:.10}'.format(githash)
# (only packages have __path__, but we are importing packages.)
return name, str(module.__path__[0]) # type: ignore
def info():
"""Show versions of GPAW and its dependencies."""
results = [('python-' + sys.version.split()[0], sys.executable)]
for name in ['gpaw', 'ase', 'numpy', 'scipy']:
try:
module = import_module(name)
except ImportError:
results.append((name, False))
else:
# Search for git hash
githash = search_current_git_hash(module)
if githash is None:
githash = ''
else:
githash = '-{:.10}'.format(githash)
results.append((name + '-' + module.__version__ + githash,
module.__file__.rsplit('/', 1)[0] + '/'))
results.append(('libxc-' + _gpaw.libxc_version, ''))
module = import_module('_gpaw')
if hasattr(module, 'githash'):
githash = '-{:.10}'.format(module.githash())
results.append(
('_gpaw' + githash, op.normpath(getattr(module, '__file__',
'built-in'))))
p = subprocess.Popen(['which', 'gpaw-python'], stdout=subprocess.PIPE)
results.append(('parallel', p.communicate()[0].strip().decode() or False))
results.append(('MPI enabled', have_mpi))
if have_mpi:
have_sl = compiled_with_sl()
have_elpa = LibElpa.have_elpa()
else:
have_sl = have_elpa = 'no (MPI unavailable)'
results.append(('scalapack', have_sl))
results.append(('Elpa', have_elpa))
results.append(('FFTW', fftw.FFTPlan is fftw.FFTWPlan))
results.append(('libvdwxc', compiled_with_libvdwxc()))
paths = [
'{0}: {1}'.format(i + 1, path)
for i, path in enumerate(gpaw.setup_paths)
]
results.append(('PAW-datasets', '\n{:25}'.format('').join(paths)))
if rank == 0:
for a, b in results:
if isinstance(b, bool):
b = ['no', 'yes'][b]
print('{0:25}{1}'.format(a, b))
def print_info():
versions = [('platform', platform.platform()),
('python-' + sys.version.split()[0], sys.executable)]
for name in ['ase', 'numpy', 'scipy']:
try:
module = import_module(name)
except ImportError:
versions.append((name, 'no'))
else:
# Search for git hash
githash = search_current_git_hash(module)
if githash is None:
githash = ''
else:
githash = '-{:.10}'.format(githash)
versions.append((name + '-' + module.__version__ + githash,
module.__file__.rsplit(os.sep, 1)[0] + os.sep))
for a, b in versions:
print('{:25}{}'.format(a, b))
extra_compile_args = []
runtime_library_dirs = []
extra_objects = []
define_macros = [('NPY_NO_DEPRECATED_API', 7)]
undef_macros = []
mpi_libraries = []
mpi_library_dirs = []
mpi_include_dirs = []
mpi_runtime_library_dirs = []
mpi_define_macros = []
# Search and store current git hash if possible
try:
from ase.utils import search_current_git_hash
githash = search_current_git_hash('gpaw')
if githash is not None:
define_macros += [('GPAW_GITHASH', githash)]
else:
print('.git directory not found. GPAW git hash not written.')
except ImportError:
print('ASE not found. GPAW git hash not written.')
platform_id = ''
packages = []
for dirname, dirnames, filenames in os.walk('gpaw'):
if '__init__.py' in filenames:
packages.append(dirname.replace('/', '.'))
import_numpy = True
def header(self):
self()
self(' ___ ___ ___ _ _ _ ')
self(' | | |_ | | | | ')
self(' | | | | | . | | | | ')
self(' |__ | _|___|_____| ', gpaw.__version__)
self(' |___|_| ')
self()
# We use os.uname() here bacause platform.uname() starts a subprocess,
# which MPI may not like!
# This might not work on Windows. We will see ...
nodename, machine = os.uname()[1::3]
self('User: '******'USER', '???') + '@' + nodename)
self('Date: ', time.asctime())
self('Arch: ', machine)
self('Pid: ', os.getpid())
self('Python: {0}.{1}.{2}'.format(*sys.version_info[:3]))
# GPAW
line = os.path.dirname(gpaw.__file__)
githash = search_current_git_hash(gpaw, self.world)
if githash is not None:
line += ' ({:.10})'.format(githash)
self('gpaw: ', line)
# Find C-code:
c = getattr(_gpaw, '__file__', None)
if not c:
c = sys.executable
line = os.path.normpath(c)
if hasattr(_gpaw, 'githash'):
line += ' ({:.10})'.format(_gpaw.githash())
self('_gpaw: ', cut(line))
# ASE
line = '%s (version %s' % (os.path.dirname(ase.__file__), ase_version)
githash = search_current_git_hash(ase, self.world)
if githash is not None:
line += '-{:.10}'.format(githash)
line += ')'
self('ase: ', line)
self('numpy: %s (version %s)' %
(os.path.dirname(np.__file__), np.version.version))
import scipy as sp
self('scipy: %s (version %s)' %
(os.path.dirname(sp.__file__), sp.version.version))
# Explicitly deleting SciPy seems to remove garbage collection
# problem of unknown cause
del sp
self('libxc: ', _gpaw.libxc_version)
self('units: Angstrom and eV')
self('cores: %d' % world.size)
if gpaw.debug:
self('DEBUG MODE')
if extra_parameters:
self('Extra parameters:', extra_parameters)
self()
