def test_manip_steep_augmentation(testdir):
full_testdir = os.path.join(steep_augmentation_test_data_dir, testdir)
basefile = testdir + '.nw.bz2'
base_data = readers.read_formatted_basis_file(
os.path.join(full_testdir, basefile))
for slevel, sprefix in [(0, ''), (1, 's'), (2, 'd')]:
# diffuse level 0 is augmented, 1 is doubly augmented
for dlevel, dprefix in [(0, ''), (1, 'd'), (2, 't')]:
if slevel == 0 and dlevel == 0:
continue
ref = testdir.replace('un-', 'un{}-'.format(sprefix)).replace(
'aug-', '{}aug-'.format(dprefix)) + '.nw.ref.bz2'
full_ref_path = os.path.join(full_testdir, ref)
ref_data = readers.read_formatted_basis_file(
full_ref_path, 'nwchem')
ref_data = manip.make_general(ref_data)
new_data = copy.deepcopy(base_data)
if slevel > 0:
new_data = manip.geometric_augmentation(new_data,
slevel,
steep=True)
if dlevel > 0:
new_data = manip.geometric_augmentation(new_data,
dlevel,
steep=False)
# The basis has to be sorted, since this also happens in the writers
new_data = sort.sort_basis(new_data)
new_data = manip.make_general(new_data)
assert curate.compare_basis(new_data, ref_data)
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)
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)