def test_curate_roundtrip(basis, fmt):
# Many formats have limitations on general contractions
if fmt == 'gaussian94':
uncontract_general = True
uncontract_spdf = 1
if fmt == 'turbomole':
uncontract_general = True
uncontract_spdf = 0
if fmt == 'nwchem':
uncontract_general = False
uncontract_spdf = 1
bse_formatted = api.get_basis(basis, fmt=fmt)
bse_dict = api.get_basis(basis, uncontract_general=uncontract_general)
bse_dict = manip.uncontract_spdf(bse_dict, uncontract_spdf)
outfile = tempfile.NamedTemporaryFile(mode='w', delete=False)
outfile_path = outfile.name
outfile.write(bse_formatted)
outfile.close()
test_dict = curate.read_formatted_basis(outfile_path, fmt)
os.remove(outfile_path)
test_dict = manip.sort_basis(test_dict)
bse_dict = manip.sort_basis(bse_dict)
# Compare, ignoring metadata (not stored in most formats)
assert curate.compare_basis(bse_dict, test_dict, rel_tol=0.0)
def test_manip_roundtrip_slow(basis):
bse_dict = api.get_basis(basis)
bse_dict_gen = manip.make_general(bse_dict)
bse_dict_unc = manip.uncontract_general(bse_dict_gen)
bse_dict_unc = manip.prune_basis(bse_dict_unc)
bse_dict_sort = sort.sort_basis(bse_dict_unc)
bse_dict = manip.uncontract_general(bse_dict)
bse_dict = manip.uncontract_spdf(bse_dict)
assert curate.compare_basis(bse_dict, bse_dict_unc, rel_tol=0.0)
assert curate.compare_basis(bse_dict, bse_dict_sort, rel_tol=0.0)
bse_dict_gen = manip.prune_basis(bse_dict_gen)
bse_dict_gen2 = manip.make_general(bse_dict_unc)
bse_dict_gen2 = manip.prune_basis(bse_dict_gen2)
assert curate.compare_basis(bse_dict_gen, bse_dict_gen2, rel_tol=0.0)
def test_curate_roundtrip(tmp_path, basis, fmt):
tmp_path = str(tmp_path) # Needed for python 3.5
# Many formats have limitations on general contractions
if fmt == 'gaussian94':
uncontract_general = True
make_general = False
uncontract_spdf = 1
if fmt == 'turbomole':
uncontract_general = True
make_general = False
uncontract_spdf = 0
if fmt == 'nwchem':
uncontract_general = False
make_general = False
uncontract_spdf = 1
if fmt == 'cfour':
uncontract_general = False
make_general = True
uncontract_spdf = 0
bse_formatted = api.get_basis(basis, fmt=fmt)
bse_dict = api.get_basis(basis,
uncontract_general=uncontract_general,
make_general=make_general)
bse_dict = manip.uncontract_spdf(bse_dict, uncontract_spdf)
outfile_path = os.path.join(tmp_path, 'roundtrip.txt')
with open(outfile_path, 'w', encoding='utf-8') as outfile:
outfile.write(bse_formatted)
test_dict = readers.read_formatted_basis_file(outfile_path, fmt)
test_dict = sort.sort_basis(test_dict)
bse_dict = sort.sort_basis(bse_dict)
# Compare, ignoring metadata (not stored in most formats)
assert curate.compare_basis(bse_dict, test_dict, rel_tol=0.0)