iodata.test.test_xyz module

Test iodata.formats.xyz module.

check_load_dump_consistency(tmpdir, fn, atom_columns=None)

Check if dumping and loading an XYZ file results in the same data.

check_water(mol)

Test some things on a water file.

test_dump_xyz_fcc(tmpdir)

test_dump_xyz_water_element(tmpdir)

test_dump_xyz_water_number(tmpdir)

test_load_dump_consistency(tmpdir)

test_load_dump_many_consistency(tmpdir)

test_load_fcc_columns()

test_load_many()

test_load_many_dataset_emptylines()

test_load_water_element()

test_load_water_number()