iodata.test.test_json_qcschema module

Test iodata.formats.json module.

test_bad_qcschema_files(filename, error)

test_ghost(tmpdir)

test_inout_molssi_qcschema_molecule(tmpdir, filename)

Test that loading and dumping qcschema_molecule files retains all relevant data.

test_inout_qcschema_input(tmpdir, filename, nwarn)

Test that loading and dumping qcschema_molecule files retains all data.

test_inout_qcschema_molecule(tmpdir, filename, nwarn)

Test that loading and dumping qcschema_molecule files retains all data.

test_inout_qcschema_output(tmpdir, filename)

Test that loading and dumping qcschema_molecule files retains all data.

test_molssi_qcschema_molecule(filename, atnums, charge, spinpol, nwarn)

Test qcschema_molecule parsing using MolSSI-sourced files.

test_passthrough_qcschema_input(filename, unparsed_dict, location)

Test qcschema_molecule parsing for passthrough of unparsed keys.

test_passthrough_qcschema_molecule(filename, unparsed_dict)

Test qcschema_molecule parsing for passthrough of unparsed keys.

test_qcschema_input(filename, explicit_basis, lot, obasis_name, run_type, geometry)

test_qcschema_molecule(filename, atnums, charge, spinpol, geometry, nwarn)

Test qcschema_molecule parsing using manually generated files.

test_qcschema_output(filename, lot, obasis_name, run_type, nwarn)