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def test_config_1():
tmp = config('name')
assert tmp == 'xenonpy'
with pytest.raises(RuntimeError):
config('no_exist')
tmp = config(new_key='test')
assert tmp is None
tmp = config('new_key')
assert tmp == 'test'
tmp = config('github_username', other_key='other')
assert tmp == 'yoshida-lab'
tmp = config('other_key')
assert tmp == 'other'
def test_config_1():
tmp = config('name')
assert tmp == 'xenonpy'
with pytest.raises(RuntimeError):
config('no_exist')
tmp = config(new_key='test')
assert tmp is None
tmp = config('new_key')
assert tmp == 'test'
tmp = config('github_username', other_key='other')
assert tmp == 'yoshida-lab'
tmp = config('other_key')
assert tmp == 'other'
def test_config_1():
tmp = config('name')
assert tmp == 'xenonpy'
with pytest.raises(RuntimeError):
config('no_exist')
tmp = config(new_key='test')
assert tmp is None
tmp = config('new_key')
assert tmp == 'test'
tmp = config('github_username', other_key='other')
assert tmp == 'yoshida-lab'
tmp = config('other_key')
assert tmp == 'other'
# check sha256 value
sha256_file.touch() # make sure sha256_file file exist.
sha256 = self._yaml.load(sha256_file)
if sha256 is None:
sha256 = {}
if data not in sha256:
sha256_ = get_sha256(str(dataset))
sha256[data] = sha256_
self._yaml.dump(sha256, sha256_file)
else:
sha256_ = sha256[data]
if sha256_ != config(data):
warn(
"local version {0} is different from the latest version {1}."
"you can use to fix it.".format(data, config('db_version')),
RuntimeWarning)
def migrate(args_):
data_path = Path('~/.xenonpy/dataset').expanduser().absolute()
user_path = Path(config('userdata')).expanduser().absolute()
def migrate_(f):
path = data_path / f
if not path.exists():
return
if args_.keep:
path_ = user_path / f
rename(str(path), str(path_))
else:
remove(str(path))
for file in tqdm(['mp_inorganic.pkl.pd_', 'mp_structure.pkl.pd_', 'oqmd_inorganic.pkl.pd_',
'oqmd_structure.pkl.pd_'], desc='Migrating'):
migrate_(file)
def __init__(self):
self._dataset = Path(__cfg_root__) / 'dataset'
self._ext_data = config('ext_data')
super().__init__(
str(self._dataset),
config('userdata'),
*self._ext_data,
backend='pandas',
prefix=('dataset',))
yaml = YAML(typ='safe')
yaml.indent(mapping=2, sequence=4, offset=2)
self._yaml = yaml
'See also: https://xenonpy.readthedocs.io/en/latest/tutorials/1-dataset.html'
)
# check sha256 value
sha256_file.touch() # make sure sha256_file file exist.
sha256 = self._yaml.load(sha256_file)
if sha256 is None:
sha256 = {}
if data not in sha256:
sha256_ = get_sha256(str(dataset))
sha256[data] = sha256_
self._yaml.dump(sha256, sha256_file)
else:
sha256_ = sha256[data]
if sha256_ != config(data):
warn(
"local version {0} is different from the latest version {1}."
"you can use to fix it.".format(data, config('db_version')),
RuntimeWarning)
def __init__(self):
self._dataset = Path(__cfg_root__) / 'dataset'
self._ext_data = config('ext_data')
super().__init__(
str(self._dataset),
config('userdata'),
*self._ext_data,
backend='pandas',
prefix=('dataset',))
yaml = YAML(typ='safe')
yaml.indent(mapping=2, sequence=4, offset=2)
self._yaml = yaml