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_manip_dunningext(testdir): full_testdir = os.path.join(dunningext_test_data_dir, testdir) basefile = testdir + '.nw.bz2' base_data = readers.read_formatted_basis_file(os.path.join(full_testdir, basefile)) for level, prefix in [(2, 'd-'), (3, 't-'), (4, 'q-')]: ref = prefix + testdir + '.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 = manip.extend_dunning_aug(base_data, level) new_data = manip.make_general(new_data) assert curate.compare_basis(new_data, ref_data)
def test_manip_remove_free(testdir): full_testdir = os.path.join(rmfree_test_data_dir, testdir) basefile = testdir + '.nw.bz2' base_data = readers.read_formatted_basis_file( os.path.join(full_testdir, basefile)) ref = 'min_' + testdir + '.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 = manip.remove_free_primitives(base_data) new_data = manip.make_general(new_data) assert curate.compare_basis(new_data, ref_data)
def test_manip_diffuse_augmentation(testdir): full_testdir = os.path.join(diffuse_augmentation_test_data_dir, testdir) basefile = testdir + '.nw.bz2' base_data = readers.read_formatted_basis_file( os.path.join(full_testdir, basefile)) for level, prefix in [(1, 'd'), (2, 't'), (3, 'q')]: ref = prefix + testdir + '.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 = manip.geometric_augmentation(base_data, level, steep=False) new_data = manip.make_general(new_data) assert curate.compare_basis(new_data, ref_data)
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_manip_roundtrip(basis): bse_dict = api.get_basis(basis, uncontract_general=True, uncontract_spdf=True) bse_dict_gen = manip.make_general(bse_dict) bse_dict_unc = manip.uncontract_general(bse_dict_gen) assert curate.compare_basis(bse_dict, bse_dict_unc, rel_tol=0.0)
def test_manip_truhlar(testdir): full_testdir = os.path.join(truhlar_test_data_dir, testdir) basefile = 'aug-' + testdir + '.nw.bz2' base_data = readers.read_formatted_basis_file(os.path.join(full_testdir, basefile)) ref_files = os.listdir(full_testdir) ref_files = [x for x in ref_files if x.endswith('.ref.bz2')] # Made a mistake here once where reference files weren't being read assert ref_files for ref in ref_files: month = ref.split('-')[0] 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 = manip.truhlar_calendarize(base_data, month, use_copy=True) assert curate.compare_basis(new_data, ref_data)