def test_authoritative(basis_name_ver):
'''
Compare the stored basis sets with the stored authoritative sources
'''
basis_name, ver = os.path.splitext(basis_name_ver)
ver = ver[1:] # remove starting '.'
basis_meta = bs_metadata[basis_name]
ref_path = auth_src_map[basis_name_ver]
if basis_name not in bs_names:
raise RuntimeError(
"Source basis {} doesn't have a BSE basis".format(basis_name))
assert curate.compare_basis_against_file(basis_name,
ref_path,
version=ver,
uncontract_general=True)
def test_add_basis(tmp_path):
tmp_path = str(tmp_path) # Needed for python 3.5
for sf, refs in _source_data.items():
sf_path = os.path.join(auth_data_dir, sf)
name = sf.split('.')[0]
curate.add_basis(sf_path, tmp_path, 'test_subdir', 'test_' + name,
'test_basis_' + name, 'test_family', 'orbital',
'Test Basis Description: ' + name, '1',
'Test Basis Revision Description', 'Test Source',
refs)
md = api.get_metadata(tmp_path)
assert len(md) == len(_source_data)
# Re-read
for sf in _source_data.keys():
name = name = sf.split('.')[0]
name = 'test_basis_' + name
bse_dict = api.get_basis(name, data_dir=tmp_path)
assert bse_dict['family'] == 'test_family'
# Compare against the file we created from
sf_path = os.path.join(auth_data_dir, sf)
assert curate.compare_basis_against_file(name,
sf_path,
data_dir=tmp_path)
# Check that all the files exist and contain the right elements
for fpath, elements in _expected_files.items():
fpath = os.path.join(tmp_path, fpath)
assert os.path.isfile(fpath)
fdata = fileio.read_json_basis(fpath)
expect_elements = set(misc.expand_elements(elements, True))
assert set(fdata['elements'].keys()) == expect_elements
# Validate the new data dir
validator.validate_data_dir(tmp_path)