def _run_test_bundles(tmp_path, fmt, reffmt, ext, data_dir):
'''Test functionality related to creating archive of basis set'''
tmp_path = str(tmp_path) # Needed for python 3.5
bs_ext = bse.writers.get_format_extension(fmt)
ref_ext = bse.refconverters.get_format_extension(reffmt)
filename = "bundletest_" + fmt + "_" + reffmt + ext
filepath = os.path.join(tmp_path, filename)
bse.create_bundle(filepath, fmt, reffmt, None, data_dir)
extract_dir = "extract_" + filename
extract_path = os.path.join(tmp_path, extract_dir)
_extract_all(filepath, extract_path)
# Keep track of all the basis sets we have found
# Start with all found in the data dir, and remove
# each time we process one
all_bs = []
for k, v in bse.get_metadata(data_dir).items():
for ver in v['versions'].keys():
all_bs.append((k, ver))
all_ref = all_bs.copy()
for root, dirs, files in os.walk(extract_path):
for basename in files:
if basename == 'README.txt':
continue
fpath = os.path.join(root, basename)
name, ver = basename.split('.')[:2]
tr_name = bse.misc.basis_name_from_filename(name)
if basename.endswith('.ref' + ref_ext):
compare_data = bse.get_references(tr_name,
fmt=reffmt,
version=ver,
data_dir=data_dir)
all_ref.remove((name, ver))
elif basename.endswith(bs_ext):
compare_data = bse.get_basis(name,
fmt=fmt,
version=ver,
data_dir=data_dir)
all_bs.remove((name, ver))
elif basename.endswith('.family_notes'):
compare_data = bse.get_family_notes(name, data_dir)
elif basename.endswith('.notes'):
compare_data = bse.get_basis_notes(name, data_dir)
else:
raise RuntimeError("Unknown file found: " + fpath)
with open(fpath, 'r', encoding='utf-8') as ftmp:
assert compare_data == ftmp.read()
assert len(all_bs) == 0
assert len(all_ref) == 0
def test_family_notes(family):
"""Test getting family notes"""
bse.has_family_notes(family)
bse.get_family_notes(family)
def test_notes(basis_name):
"""Test getting family, family notes, and basis set notes
"""
bse.get_basis_notes(basis_name)
fam = bse.get_basis_family(basis_name)
bse.get_family_notes(fam)