iodata.test.test_json_qcschema module

Test iodata.formats.json module.

test_bad_qcschema_files(filename, error)[source]
test_ghost(tmpdir)[source]
test_inout_molssi_qcschema_molecule(tmpdir, filename)[source]

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

test_inout_qcschema_input(tmpdir, filename, nwarn)[source]

Test that loading and dumping qcschema_molecule files retains all data.

test_inout_qcschema_molecule(tmpdir, filename, nwarn)[source]

Test that loading and dumping qcschema_molecule files retains all data.

test_inout_qcschema_output(tmpdir, filename)[source]

Test that loading and dumping qcschema_molecule files retains all data.

test_molssi_qcschema_molecule(filename, atnums, charge, spinpol, nwarn)[source]

Test qcschema_molecule parsing using MolSSI-sourced files.

test_passthrough_qcschema_input(filename, unparsed_dict, location)[source]

Test qcschema_molecule parsing for passthrough of unparsed keys.

test_passthrough_qcschema_molecule(filename, unparsed_dict)[source]

Test qcschema_molecule parsing for passthrough of unparsed keys.

test_qcschema_input(filename, explicit_basis, lot, obasis_name, run_type, geometry)[source]
test_qcschema_molecule(filename, atnums, charge, spinpol, geometry, nwarn)[source]

Test qcschema_molecule parsing using manually generated files.

test_qcschema_output(filename, lot, obasis_name, run_type, nwarn)[source]