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)