qdk_chemistry.ui.cli module

Command-line interface for QDK Chemistry MCP tools.

All commands live at the top level — no nested groups. Algorithm commands use a run- prefix.

Usage:

qc run-scf --project-name myproj ...
qc summary --project-name myproj --filename wf.wavefunction.json
qc list-projects
qc workflow --config pipeline.json --project-name myproj

Compound algorithms (run-mcscf, run-qpe, run-energy) accept a --config JSON file for nested algorithm settings, with optional --set key=value overrides. Generate a default config template with:

qc defaults --type mcscf

Use --dry-run before any command to preview parameters without executing.

qdk_chemistry.ui.cli.compute_valence_space_parameters(wavefunction: qdk_chemistry.data.Wavefunction, charge: SupportsInt | SupportsIndex, include_double_d_shell: bool = False) → tuple[int, int]

Get the default number of active electrons and active orbitals, which are obtained from the valence electrons and orbitals of the atomic element types in the structure. The structure is automatically extracted from the wavefunction.

Parameters:

  • wavefunction – The input wavefunction (the molecular structure is taken from wavefunction.orbitals.basis_set.structure).

  • charge – The total charge of the molecular system. Should match the charge used in the upstream SCF calculation.

  • include_double_d_shell – When True, add 5 correlating d’ orbitals per d-block atom (Sc-Zn, Y-Cd, Hf-Hg) to capture the strong nd / (n+1)d’ radial correlation in transition metals (the “double d-shell” effect). Defaults to False to preserve the historical sizing.

Returns:

Pair of ( n_active_electrons, n_active_orbitals )

Return type:

tuple

Examples

>>> nele, norb = compute_valence_space_parameters(wavefunction, charge)
>>> nele, norb = compute_valence_space_parameters(wavefunction, charge, include_double_d_shell=True)
qdk_chemistry.ui.cli.load_data_object(filename, data_class)

Load a data object from either json or hdf5 file based on extension.

Parameters:

  • filename (str | PathLike[str]) – Path to a file with extension (.json or .hdf5/.h5).

  • data_class – The qdk_chemistry.data class to instantiate

Returns:

The loaded data object

Raises:

ValueError – If file extension is not supported

qdk_chemistry.ui.cli.save_data_object(data_obj, filename)

Save a data object to either json or hdf5 file based on extension.

Parameters:

  • data_obj – The qdk_chemistry data object to save

  • filename (str | PathLike[str]) – Path to a file with extension (.json or .hdf5/.h5).

Returns:

The filename where data was saved

Return type:

str

Raises:

ValueError – If file extension is not supported

qdk_chemistry.ui.cli.create_majorana_mapping(project_name, out_mapping_filename, encoding='jordan-wigner', num_modes=None, hamiltonian_filename=None, overwrite=False)

Create and save a MajoranaMapping for a mode count or Hamiltonian.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • out_mapping_filename (str)

  • encoding (str)

  • num_modes (int | None)

  • hamiltonian_filename (str | None)

  • overwrite (bool)

qdk_chemistry.ui.cli.create_model_hamiltonian(project_name, model, out_hamiltonian_filename, lattice_type, lattice_params, epsilon=0.0, t=1.0, u_coulomb=0.0, v_coulomb=None, z=1.0, potential=None, potential_params=None, overwrite=False)

Construct and save a fermionic lattice-model Hamiltonian.

Return type:

dict[str, Any]

Parameters:
qdk_chemistry.ui.cli.create_spin_model_hamiltonian(project_name, model, out_qubit_hamiltonian_filename, lattice_type, lattice_params, jx=0.0, jy=0.0, jz=0.0, hx=0.0, hy=0.0, hz=0.0, j=None, h=None, overwrite=False)

Construct and save an Ising or Heisenberg QubitHamiltonian.

Return type:

dict[str, Any]

Parameters:
qdk_chemistry.ui.cli.create_structure(project_name, coordinates_json, symbols, nuclear_charges=None, masses=None, filename_to_save='structure.structure.json', overwrite=False)

Create and save a Structure from Bohr coordinates; use convert_coordinates for Angstrom input.

Return type:

dict[str, Any]

Parameters:
qdk_chemistry.ui.cli.describe_backend(backend_type, name)

Describe accepted configuration fields for a cache or remote backend.

Return type:

dict[str, Any]

Parameters:

  • backend_type (str)

  • name (str)

qdk_chemistry.ui.cli.get_active_space_indices(project_name, input_filename)

Return active, inactive, and virtual orbital indices from a supported object.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • input_filename (str)

qdk_chemistry.ui.cli.get_algorithm_default_settings(algorithm_type, algorithm_name=None)

Return default settings for an algorithm implementation.

Return type:

dict[str, Any]

Parameters:

  • algorithm_type (str)

  • algorithm_name (str | None)

qdk_chemistry.ui.cli.get_algorithm_default_type(algorithm_type)

Return the default implementation name for an algorithm type.

Return type:

dict[str, Any]

Parameters:

algorithm_type (str)

qdk_chemistry.ui.cli.get_ansatz(project_name, wavefunction_filename, hamiltonian_filename, out_ansatz_filename, overwrite=False)

Combine a saved Hamiltonian and Wavefunction into a saved Ansatz.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • wavefunction_filename (str)

  • hamiltonian_filename (str)

  • out_ansatz_filename (str)

  • overwrite (bool)

qdk_chemistry.ui.cli.get_orbitals_from_input(project_name, input_filename, out_orbitals_filename, overwrite=False)

Extract and save Orbitals from a supported electronic-structure object.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • input_filename (str)

  • out_orbitals_filename (str)

  • overwrite (bool)

qdk_chemistry.ui.cli.get_top_configurations(project_name, wavefunction_filename, max_determinants=None)

Return configuration strings ranked by Wavefunction CI coefficient magnitude.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • wavefunction_filename (str)

  • max_determinants (int | None)

qdk_chemistry.ui.cli.list_cache_backends()

List registered cache backend names.

Return type:

dict[str, Any]

qdk_chemistry.ui.cli.list_remote_backends()

List registered remote execution backend names.

Return type:

dict[str, Any]

qdk_chemistry.ui.cli.run_active_space_selector(project_name, wavefunction_filename, out_wavefunction_filename, charge=None, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Run an active-space selector on a Wavefunction and save the resulting Wavefunction.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • wavefunction_filename (str)

  • out_wavefunction_filename (str)

  • charge (int | None)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_circuit_executor(project_name, circuit_filename, shots, out_executor_data_filename, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Execute a Circuit and save its CircuitExecutorData.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • circuit_filename (str)

  • shots (int)

  • out_executor_data_filename (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_controlled_evolution_circuit_mapper(project_name, time_evolution_unitary_filename, out_circuit_filename, control_indices=None, power=1, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Map a TimeEvolutionUnitary to a saved controlled Circuit.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • time_evolution_unitary_filename (str)

  • out_circuit_filename (str)

  • control_indices (list[int] | None)

  • power (int)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_dynamical_correlation_calculator(project_name, ansatz_filename, out_wavefunction_filename, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Run dynamical correlation for an Ansatz and save the resulting Wavefunction.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • ansatz_filename (str)

  • out_wavefunction_filename (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_energy_estimator(project_name, circuit_filename, qubit_hamiltonian_filename, out_energy_result_filename, out_measurement_data_filename, total_shots, noise_model=None, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Estimate a mapped Hamiltonian expectation value, excluding core energy, and variance from a Circuit.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • circuit_filename (str)

  • qubit_hamiltonian_filename (str)

  • out_energy_result_filename (str)

  • out_measurement_data_filename (str)

  • total_shots (int)

  • noise_model (Any | None)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_hamiltonian_constructor(project_name, orbitals_filename, out_hamiltonian_filename, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Build and save a fermionic Hamiltonian from molecular Orbitals.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • orbitals_filename (str)

  • out_hamiltonian_filename (str)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_multi_configuration_calculation(project_name, hamiltonian_filename, out_wavefunction_filename, n_active_alpha_electrons, n_active_beta_electrons=None, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Run a multi-configuration calculation and save its Wavefunction.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • hamiltonian_filename (str)

  • out_wavefunction_filename (str)

  • n_active_alpha_electrons (int)

  • n_active_beta_electrons (int | None)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_multi_configuration_scf(project_name, orbitals_filename, out_wavefunction_filename, n_active_alpha_electrons, n_active_beta_electrons=None, ham_constructor_algorithm_name=None, ham_constructor_settings=None, mc_calculator_algorithm_name=None, mc_calculator_settings=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Run MCSCF from active-space Orbitals and save the resulting Wavefunction.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • orbitals_filename (str)

  • out_wavefunction_filename (str)

  • n_active_alpha_electrons (int)

  • n_active_beta_electrons (int | None)

  • ham_constructor_algorithm_name (str | None)

  • ham_constructor_settings (dict | None)

  • mc_calculator_algorithm_name (str | None)

  • mc_calculator_settings (dict | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_orbital_localization(project_name, wavefunction_filename, out_wavefunction_filename, loc_indices_alpha, loc_indices_beta=None, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Localize selected Wavefunction orbitals and save the resulting Wavefunction.

Return type:

dict[str, Any]

Parameters:
qdk_chemistry.ui.cli.run_phase_estimation(project_name, state_prep_circuit_filename, qubit_hamiltonian_filename, out_qpe_result_filename, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Run phase estimation and save a QpeResult whose mapped energies exclude core energy.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • state_prep_circuit_filename (str)

  • qubit_hamiltonian_filename (str)

  • out_qpe_result_filename (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_projected_multi_configuration_calculation(project_name, hamiltonian_filename, configurations_json, out_wavefunction_filename, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Solve a Hamiltonian in a supplied determinant subspace and save the Wavefunction.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • hamiltonian_filename (str)

  • configurations_json (str)

  • out_wavefunction_filename (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_qubit_hamiltonian_solver(project_name, qubit_hamiltonian_filename, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None)

Diagonalize a QubitHamiltonian and return its mapped energy, excluding core energy, and eigenstate.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • qubit_hamiltonian_filename (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

qdk_chemistry.ui.cli.run_qubit_mapper(project_name, hamiltonian_filename, mapping_filename, out_qubit_hamiltonian_filename, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Save a mapped QubitHamiltonian excluding core energy and return its filename with the companion offset.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • hamiltonian_filename (str)

  • mapping_filename (str)

  • out_qubit_hamiltonian_filename (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_scf(project_name, structure_filename, out_wavefunction_filename, charge, spin_multiplicity, basis_set, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Run an HF or DFT self-consistent-field calculation and save its Wavefunction.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • structure_filename (str)

  • out_wavefunction_filename (str)

  • charge (int)

  • spin_multiplicity (int)

  • basis_set (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_stability_checker(project_name, wavefunction_filename, out_stability_result_filename, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Evaluate orbital-rotation stability and save the StabilityResult.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • wavefunction_filename (str)

  • out_stability_result_filename (str)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_state_preparation(project_name, wavefunction_filename, out_circuit_filename, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Compile a Wavefunction into a saved Circuit.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • wavefunction_filename (str)

  • out_circuit_filename (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.run_time_evolution_builder(project_name, qubit_hamiltonian_filename, evolution_time, out_time_evolution_unitary_filename, algorithm_name=None, settings=None, cache=None, remote=None, remote_config=None, remote_timeout=120, overwrite=False)

Build exp(-iHt) from a QubitHamiltonian and save the TimeEvolutionUnitary.

Return type:

dict[str, Any]

Parameters:

  • project_name (str)

  • qubit_hamiltonian_filename (str)

  • evolution_time (float)

  • out_time_evolution_unitary_filename (str)

  • algorithm_name (str | None)

  • settings (dict | None)

  • cache (str | None)

  • remote (str | None)

  • remote_config (dict | None)

  • remote_timeout (int)

  • overwrite (bool)

qdk_chemistry.ui.cli.resolve_project_path(project_name, projects_dir)

Resolve a single-component project name beneath the projects directory.

Parameters:

  • project_name (str) – Name of the project directory.

  • projects_dir (str | Path) – Root directory containing projects.

Return type:

tuple[Path | None, str]

Returns:

The resolved project path and an empty error message, or None and an explanation when the path is invalid.

qdk_chemistry.ui.cli.parse_json_arg(value)[source]

Parse a JSON string argument.

Return type:

Any

Parameters:

value (str)

qdk_chemistry.ui.cli.format_output(result)[source]

Format the output result as JSON for display.

Return type:

str

Parameters:

result (Any)

qdk_chemistry.ui.cli.cmd_plugin(args)[source]

Install or maintain the QDK Chemistry Copilot plugin.

Return type:

None

Parameters:

args (Namespace)

qdk_chemistry.ui.cli.cmd_scf(args)[source]

Run SCF (Hartree-Fock / DFT) calculation.

qdk_chemistry.ui.cli.cmd_active_space(args)[source]

Run active space selector.

qdk_chemistry.ui.cli.cmd_localize(args)[source]

Run orbital localization.

qdk_chemistry.ui.cli.cmd_correlate(args)[source]

Run dynamical correlation calculator (MP2, CCSD, …).

qdk_chemistry.ui.cli.cmd_stability(args)[source]

Run wavefunction stability checker.

qdk_chemistry.ui.cli.cmd_hamiltonian(args)[source]

Construct fermionic Hamiltonian from orbitals.

qdk_chemistry.ui.cli.cmd_model_hamiltonian(args)[source]

Create a model Hamiltonian on a lattice.

qdk_chemistry.ui.cli.cmd_spin_model(args)[source]

Create a spin model Hamiltonian on a lattice.

qdk_chemistry.ui.cli.cmd_majorana_mapping(args)[source]

Create a MajoranaMapping data file.

qdk_chemistry.ui.cli.cmd_casci(args)[source]

Run multi-configuration (CASCI / selected-CI) calculation.

qdk_chemistry.ui.cli.cmd_mcscf(args)[source]

Run multi-configuration SCF (MCSCF / CASSCF).

This is a compound algorithm with nested sub-algorithms for the Hamiltonian constructor and multi-configuration calculator. Use --config for full control over sub-algorithm settings, or --set for quick overrides.

qdk_chemistry.ui.cli.cmd_sparse_ci(args)[source]

Run projected multi-configuration (sparse CI) calculation.

qdk_chemistry.ui.cli.cmd_qubit_map(args)[source]

Map fermionic Hamiltonian to qubit Hamiltonian.

qdk_chemistry.ui.cli.cmd_state_prep(args)[source]

Generate state preparation quantum circuit.

qdk_chemistry.ui.cli.cmd_qubit_solve(args)[source]

Exact diagonalization of qubit Hamiltonian.

qdk_chemistry.ui.cli.cmd_energy(args)[source]

Estimate energy from circuit measurements.

This is a compound algorithm with optional noise model. Use --config for full control, or --set for quick overrides.

qdk_chemistry.ui.cli.cmd_qpe_build_evolution(args)[source]

Build time evolution unitary U = exp(-iHt).

qdk_chemistry.ui.cli.cmd_qpe_map_circuit(args)[source]

Map time evolution unitary to controlled circuit.

qdk_chemistry.ui.cli.cmd_qpe_execute(args)[source]

Execute a quantum circuit with shots.

qdk_chemistry.ui.cli.cmd_qpe(args)[source]

Run quantum phase estimation (full pipeline).

Sub-algorithms are configured inline in the settings dict:

{"qpe": {"settings": {
    "qpe_circuit_builder": {
        "num_bits": 10,
        "unitary_builder": {"algorithm_name": "trotter", "time": 1.0, "order": 2},
        "controlled_circuit_mapper": {"algorithm_name": "pauli_sequence"}
    },
    "circuit_executor": {"algorithm_name": "qdk_sparse_state_simulator"}
}}}
qdk_chemistry.ui.cli.cmd_defaults(args)[source]

Print default algorithm settings or a config template.

With --type, generates a compound config template (mcscf, qpe, energy). With --algorithm-type, shows the default algorithm name. With --algorithm-type --algorithm-name, shows settings for that algorithm.

qdk_chemistry.ui.cli.cmd_list_algorithms(args)[source]

List all available algorithm types and implementations.

qdk_chemistry.ui.cli.cmd_list_cache_backends(_args)[source]

List available cache backend names.

qdk_chemistry.ui.cli.cmd_list_remote_backends(_args)[source]

List available remote execution backend names.

qdk_chemistry.ui.cli.cmd_describe_backend(args)[source]

Describe configuration parameters for a cache or remote backend.

qdk_chemistry.ui.cli.cmd_data_summary(args)[source]

Print a human-readable summary of any data file.

qdk_chemistry.ui.cli.cmd_data_convert(args)[source]

Convert a data file between JSON and HDF5 formats.

qdk_chemistry.ui.cli.cmd_data_get_orbitals(args)[source]

Extract and save orbitals from a Wavefunction/Hamiltonian/Ansatz/ConfigurationSet.

qdk_chemistry.ui.cli.cmd_data_get_active_space_indices(args)[source]

Get active, inactive, and virtual orbital space indices.

qdk_chemistry.ui.cli.cmd_data_get_ansatz(args)[source]

Build and save an Ansatz from wavefunction + Hamiltonian.

qdk_chemistry.ui.cli.cmd_data_get_top_configurations(args)[source]

Get top CI determinants ranked by coefficient magnitude.

qdk_chemistry.ui.cli.cmd_data_create_structure(args)[source]

Create a molecular structure in a project.

qdk_chemistry.ui.cli.cmd_data_get_energy(args)[source]

Get energy value from a Wavefunction, QpeResult, or EnergyExpectationResult.

qdk_chemistry.ui.cli.cmd_data_get_structure_xyz(args)[source]

Export structure as XYZ format string.

qdk_chemistry.ui.cli.cmd_data_get_circuit_qasm(args)[source]

Export circuit as OpenQASM string.

qdk_chemistry.ui.cli.cmd_data_get_circuit_stats(args)[source]

Analyze circuit resource profile: gates, depth, qubits.

qdk_chemistry.ui.cli.cmd_data_get_qubit_hamiltonian_info(args)[source]

Inspect qubit Hamiltonian: qubits, terms, norm, hermiticity.

qdk_chemistry.ui.cli.cmd_data_get_stability_result(args)[source]

Inspect wavefunction stability result.

qdk_chemistry.ui.cli.cmd_data_get_qpe_result(args)[source]

Inspect QPE result: energies, phase, bits.

qdk_chemistry.ui.cli.cmd_utils_list_projects(_args)[source]

List all projects in the scratch directory.

qdk_chemistry.ui.cli.cmd_utils_create_project(args)[source]

Create a new project directory.

qdk_chemistry.ui.cli.cmd_utils_list_files(args)[source]

List data files in a project, with inferred types.

qdk_chemistry.ui.cli.cmd_utils_convert_coordinates(args)[source]

Convert coordinates between Bohr and Angstrom.

qdk_chemistry.ui.cli.cmd_utils_convert_energy(args)[source]

Convert energy between Hartree, eV, and kcal/mol.

qdk_chemistry.ui.cli.cmd_utils_compute_valence_params(args)[source]

Compute valence space parameters (active electrons & orbitals).

qdk_chemistry.ui.cli.cmd_utils_resolve_phase_energy(args)[source]

Resolve QPE phase to energy using the unitary’s phase mapping.

qdk_chemistry.ui.cli.cmd_workflow(args)[source]

Execute a multi-step workflow from a JSON configuration file.

qdk_chemistry.ui.cli.cmd_describe(args)[source]

Output a JSON schema for a CLI or workflow command.

qdk_chemistry.ui.cli.cmd_list_commands(_args)[source]

List all available commands in JSON format for agent discovery.

qdk_chemistry.ui.cli.cmd_remote_run(args)[source]

Execute a serialized algorithm job from an input directory.

This command is invoked by the remote execution backend on compute nodes. It replaces the generated Python script with a stable, single-command interface.

Return type:

None

Parameters:

args (Namespace)

Steps:

  1. Optionally connect to a remote cache (from the manifest).

  2. Check the cache for a full result hit → write outputs and exit.

  3. Deserialize inputs (resolving "cached" entries from the cache).

  4. Reconstruct and execute the algorithm.

  5. Store results in the remote cache (best-effort).

  6. Serialize outputs to the output directory.

qdk_chemistry.ui.cli.create_parser()[source]

Create the argument parser with grouped subcommands.

Top-level groups:

qc run scf ...          # algorithm execution
qc data summary ...     # data inspection / extraction
qc config algorithms    # configuration & discovery
qc project list         # project management
qc util convert-energy  # unit conversion helpers
qc workflow ...         # multi-step pipelines
qc describe ...         # command introspection
Return type:

ArgumentParser

qdk_chemistry.ui.cli.main()[source]

Main CLI entry point.