test_system_chemistry

funcmock_simulation_bilayer()

Create a mock Simulation with bilayer BuildInput containing 3 species.

Returns

None

funcmock_simulation_mixedbox()

Create a mock Simulation with mixedbox BuildInput containing 2 species.

Returns

None

funcmock_simulation_no_smiles()

Create a mock Simulation with base Species (no smiles attribute).

Returns

None

functest_system_chemistry_returns_long_format(mock_simulation_bilayer)

system_chemistry returns one row per species.

parammock_simulation_bilayer

Returns

None

functest_system_chemistry_columns(mock_simulation_bilayer)

Output has exactly the expected columns.

parammock_simulation_bilayer

Returns

None

functest_system_chemistry_values(mock_simulation_bilayer)

Spot-check extracted values.

parammock_simulation_bilayer

Returns

None

functest_system_chemistry_mixedbox(mock_simulation_mixedbox)

Works for mixedbox simulation type.

parammock_simulation_mixedbox

Returns

None

functest_system_chemistry_species_without_smiles(mock_simulation_no_smiles)

Species without smiles attribute produces None.

parammock_simulation_no_smiles

Returns

None

functest_system_chemistry_fractions(mock_simulation_bilayer)

Fractions are preserved correctly from species.

parammock_simulation_bilayer

Returns

None

functest_system_chemistry_registered_for_all_types()

system_chemistry is registered for every simulation type in ANALYSIS_REGISTRY.

Returns

None

functest_system_chemistry_absorbs_kwargs(mock_simulation_bilayer)

Extra kwargs are absorbed without error (analysis dispatch may pass them).

parammock_simulation_bilayer

Returns

None