def calculators_header(config):
try:
factories = get_factories(config)
except NoSuchCalculator as err:
pytest.exit(f'No such calculator: {err}')
configpaths = factories.executable_config_paths
module = factories.datafiles_module
yield ''
yield 'Calculators'
yield '==========='
if not configpaths:
configtext = 'No configuration file specified'
else:
configtext = ', '.join(str(path) for path in configpaths)
yield f'Config: {configtext}'
if module is None:
datafiles_text = 'ase-datafiles package not installed'
else:
datafiles_text = str(Path(module.__file__).parent)
yield f'Datafiles: {datafiles_text}'
yield ''
for name in sorted(factory_classes):
if name in factories.builtin_calculators:
# Not interesting to test presence of builtin calculators.
continue
factory = factories.factories.get(name)
if factory is None:
configinfo = 'not installed'
else:
# Some really ugly hacks here:
if hasattr(factory, 'importname'):
import importlib
module = importlib.import_module(factory.importname)
configinfo = str(module.__path__[0]) # type: ignore
else:
configtokens = []
for varname, variable in vars(factory).items():
configtokens.append(f'{varname}={variable}')
configinfo = ', '.join(configtokens)
run = '[x]' if factories.enabled(name) else '[ ]'
line = f' {run} {name:10} {configinfo}'
yield line
yield ''
yield helpful_message
yield ''
# (Where should we do this check?)
for name in factories.requested_calculators:
if not factories.is_adhoc(name) and not factories.installed(name):
pytest.exit(f'Calculator "{name}" is not installed. '
'Please run "ase test --help-calculators" on how '
'to install calculators')
def factories(pytestconfig):
return get_factories(pytestconfig)