iodata.test.test_molekel module

Test iodata.formats.molekel module.

check_load_dump_consistency(fn, tmpdir, match=None, allow_changes=False)

Check if data is preserved after dumping and loading a Molekel file.

Parameters:

• fn (str) – The Molekel filename to load

• tmpdir (str) – The temporary directory to dump and load the file.

• match (Optional[str]) – When given, loading the file is expected to raise a warning whose message string contains match.

• allow_changes (bool) – Whether to allow changes to the data when writing the file. When True, warnings related to the changes are tested.

compare_mols_diff_formats(mol1, mol2)

Compare two IOData objects loaded from different formats.

test_generalized_orbitals()

test_load_dump_consistency(tmpdir, path, match, allow_changes)

test_load_mkl_ethanol()

test_load_mkl_h2()

test_load_mkl_h2_huge_threshold()

test_load_mkl_li2()

test_load_wrong_spin_mult()