Command-Line Interface¶

The library provides a command-line interface (CLI) for running benchmarks and estimating calculation times.

Commands¶

run_benchmark¶

Run a benchmark calculation to calibrate time estimation:

orca_descriptors run_benchmark [OPTIONS]

Options:

--working_dir: Working directory for calculations (default: current directory)
--functional: DFT functional or semi-empirical method (default: AM1)
--basis_set: Basis set (default: def2-SVP)
--n_processors: Number of processors (default: 1)
All other ORCA parameters are also available

Example:

orca_descriptors run_benchmark --working_dir ./calculations --n_processors 4

approximate_time¶

Estimate calculation time for a molecule without running the calculation:

orca_descriptors approximate_time --molecule SMILES [OPTIONS]

Required arguments:

--molecule: SMILES string of the molecule

Options:

--method_type: Calculation type - Opt, SP, or Freq (default: Opt)
--n_opt_steps: Expected number of optimization steps (for Opt method)
All ORCA parameters are available

Example:

orca_descriptors approximate_time \\
    --molecule CCO \\
    --method_type Opt \\
    --functional AM1 \\
    --basis_set def2-TZVP \\
    --n_processors 8

clear¶

Remove all ORCA files in the working directory (useful for cleaning up files that weren’t removed due to errors):

orca_descriptors clear [OPTIONS]

This command removes all ORCA-related files (.inp, .out, .log, .gbw, .cube, .prop, etc.) from the working directory.

Options:

--working_dir: Working directory to clean (default: current directory)
All other ORCA parameters are available but not used

Example:

orca_descriptors clear --working_dir ./calculations

purge_cache¶

Remove ORCA cache:

orca_descriptors purge_cache [OPTIONS]

This command clears the ORCA cache directory, removing all cached calculation results.

Options:

--cache_dir: Cache directory to purge (default: output_dir/.orca_cache)
--output_dir: Output directory (used to determine cache location if cache_dir not specified)
All other ORCA parameters are available but not used

Example:

orca_descriptors purge_cache --output_dir ./calculations

Available Parameters¶

All parameters from the Orca class are available as command-line arguments:

--script_path: Path to ORCA executable (default: ‘orca’)
--working_dir: Working directory for calculations
--output_dir: Directory for output files
--functional: DFT functional or semi-empirical method (default: AM1)
--basis_set: Basis set (default: def2-SVP)
--method_type: Calculation type: Opt, SP, or Freq (default: Opt)
--dispersion_correction: Dispersion correction, e.g., D3BJ (default: D3BJ). Use ‘None’ to disable.
--solvation_model: Solvation model, e.g., ‘COSMO(Water)’ (default: None)
--n_processors: Number of processors (default: 1)
--max_scf_cycles: Maximum SCF cycles (default: 100)
--scf_convergence: SCF convergence threshold (default: 1e-6)
--charge: Molecular charge (default: 0)
--multiplicity: Spin multiplicity (default: 1)
--cache_dir: Directory for caching results
--log_level: Logging level: DEBUG, INFO, WARNING, ERROR (default: INFO)
--max_wait: Maximum time to wait for output file creation in seconds (default: 300)

Help¶

Get help for any command:

orca_descriptors --help
orca_descriptors run_benchmark --help
orca_descriptors approximate_time --help
orca_descriptors clear --help
orca_descriptors purge_cache --help