Core & Execution

The entry points and high-level orchestration logic.

ensemble_analyzer.launch.main(ensemble: Any = None, protocol: Any = None, *, restart: bool = False, output: str = 'output.out', disable_color: bool = False, **config: Any) → None[source]

Run the ensemble analysis workflow.

Two modes

CLI mode — call with no arguments; parses sys.argv via argparse (backward-compatible, entry point unchanged).

>>> main()

Programmatic mode — pass ensemble and / or protocol.

>>> main("ensemble.xyz", "protocol.json", temperature=350.0)

param ensemble:: Path to an XYZ file, a |Conformer|, or a list of them.
param protocol:: Path to a JSON protocol file, a dict (step-number keys, same format as the JSON file), a |Protocol|, or a list of them.
param restart:: Resume from the last checkpoint.
param output:: Log file name.
param disable_color:: Disable ANSI colour in the log.
param **config:: All remaining keyword arguments are forwarded directly to |CalculationConfig|_. See its documentation for the full list of accepted fields.
param .. |Conformer| replace::: Conformer:
param .. |Protocol| replace::: Protocol:
param .. |CalculationConfig| replace::: CalculationConfig:
param .. _CalculationConfig:
type .. _CalculationConfig:: ensemble_analyzer._managers.calculation_config