Scan

Scan workflow - perform potential energy surface scans.

ScanResult dataclass

ScanResult(workflow_data: dict[str, Any], workflow_type: str, workflow_uuid: str, complete: bool = True)

Bases: WorkflowResult

Result from a scan workflow.

scan_point_uuids property

scan_point_uuids: list[str]

UUIDs of scan point calculations.

scan_points property

scan_points: list[Calculation]

All scan point calculations.

Note

Makes one API call per scan point on first access. Results are cached. Call clear_cache() to refresh.

messages property

messages: list[Message]

Any messages or warnings from the workflow.

get_energies

get_energies(relative: bool = False) -> list[tuple[float, float | None]]

Get scan coordinate values paired with energies.

Parameters:

Name	Type	Description	Default
relative	bool	return relative energies in kcal/mol (relative to the lowest energy point). If False (default), return absolute energies in Hartree	False

Returns:

Type	Description
list[tuple[float, float | None]]	list of (coordinate, energy) tuples. Coordinate is the scanned
list[tuple[float, float | None]]	value (e.g., bond distance in Angstrom, angle in degrees)

submit_scan_workflow

submit_scan_workflow(initial_molecule: StructureInput, scan_settings: ScanSettingsInput | list[ScanSettingsInput], scan_settings_2d: ScanSettingsInput | list[ScanSettingsInput] | None = None, calculation_engine: str | None = None, calculation_method: Method | str = 'omol25_conserving_s', basis_set: BasisSet | str | None = None, corrections: list[str] | None = None, solvent: SolventInput = None, mode: Mode | str = 'auto', constraints: list[Constraint] | None = None, wavefront_propagation: bool = True, name: str = 'Scan Workflow', folder_uuid: str | None = None, folder: Folder | None = None, max_credits: int | None = None, webhook_url: str | None = None, is_draft: bool = False) -> Workflow[ScanResult]

Submits a scan workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	molecule to scan	required
scan_settings	ScanSettingsInput | list[ScanSettingsInput]	coordinate(s) to scan. Pass one ScanSettings (or dict) for a 1D scan, or a list to scan several coordinates simultaneously (concerted); concerted coordinates must all use the same number of points	required
scan_settings_2d	ScanSettingsInput | list[ScanSettingsInput] | None	optional additional coordinate(s) scanned as a second dimension, forming a 2D grid with scan_settings. Same single-or-list form as scan_settings	None
calculation_engine	str | None	engine to use for the calculation	None
calculation_method	Method | str	method to use for the calculation	'omol25_conserving_s'
basis_set	BasisSet | str | None	basis set, see BasisSet	None
corrections	list[str] | None	dispersion corrections, see Correction	None
solvent	SolventInput	solvent to use for the calculation	None
mode	Mode | str	geometry-optimization mode controlling convergence thresholds for each constrained optimization, see Mode. Defaults to auto (normally rapid)	'auto'
constraints	list[Constraint] | None	additional geometric constraints held fixed during every scan-point optimization, beyond the scanned coordinate, see Constraint	None
wavefront_propagation	bool	whether to use wavefront propagation in the scan	True
name	str	name of the workflow	'Scan Workflow'
folder_uuid	str | None	UUID of the folder to store the workflow in	None
folder	Folder | None	destination folder	None
max_credits	int | None	maximum credits for the workflow	None
webhook_url	str | None	URL that Rowan will POST to when the workflow completes	None
is_draft	bool	save as a draft without starting execution	False

Returns:

Type	Description
Workflow[ScanResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails