IRC

IRC workflow - Intrinsic Reaction Coordinate calculations.

IRCResult dataclass

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

Bases: WorkflowResult

Result from an Intrinsic Reaction Coordinate (IRC) workflow.

ts_uuid property

ts_uuid: str | None

UUID of the transition state calculation.

ts_calculation property

ts_calculation: Calculation | None

The transition state Calculation (lazily fetched).

ts_molecule property

ts_molecule: Molecule | None

The optimized transition state molecule.

ts_energy property

ts_energy: float | None

Energy of the transition state (Hartree).

forward_molecules property

forward_molecules: list[Molecule]

Molecules along the forward IRC path (lazily fetched).

Note

Legacy workflows stored the path as one calculation per step; these are still read transparently for back-compatibility.

backward_molecules property

backward_molecules: list[Molecule]

Molecules along the backward IRC path (lazily fetched).

Note

Legacy workflows stored the path as one calculation per step; these are still read transparently for back-compatibility.

forward_step_sizes property

forward_step_sizes: list[float]

Actual step sizes taken along the forward IRC path (Å√amu).

backward_step_sizes property

backward_step_sizes: list[float]

Actual step sizes taken along the backward IRC path (Å√amu).

forward_endpoint_calculation property

forward_endpoint_calculation: Calculation | None

Optimization of the forward endpoint (if optimize_endpoints=True, lazily fetched).

backward_endpoint_calculation property

backward_endpoint_calculation: Calculation | None

Optimization of backward endpoint (if optimize_endpoints=True, lazily fetched).

forward_endpoint_molecule property

forward_endpoint_molecule: Molecule | None

Optimized forward endpoint molecule (if optimize_endpoints=True).

backward_endpoint_molecule property

backward_endpoint_molecule: Molecule | None

Optimized backward endpoint molecule (if optimize_endpoints=True).

get_forward_energies

get_forward_energies(relative: bool = False) -> list[float]

Get energies along the forward IRC path.

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[float]	list of energies along the forward path

get_backward_energies

get_backward_energies(relative: bool = False) -> list[float]

Get energies along the backward IRC path.

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[float]	list of energies along the backward path

submit_irc_workflow

submit_irc_workflow(initial_molecule: StructureInput, method: Method | str, basis_set: BasisSet | str | None = None, corrections: list[str] | None = None, solvent_settings: SolventSettings | dict[str, Any] | None = None, engine: Engine | str | None = None, pbc_dft_settings: PBCDFTSettings | dict[str, Any] | None = None, preopt: bool = True, step_size: float = 0.05, max_irc_steps: int = 30, optimize_endpoints: bool = False, name: str = 'IRC 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[IRCResult]

Submits an Intrinsic Reaction Coordinate (IRC) workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	transition state (TS) guess to start from	required
method	Method | str	method for the IRC (and optional preopt)	required
basis_set	BasisSet | str | None	basis set for the IRC (and optional preopt)	None
corrections	list[str] | None	corrections for the IRC (and optional preopt)	None
solvent_settings	SolventSettings | dict[str, Any] | None	solvent settings for the IRC (and optional preopt)	None
engine	Engine | str | None	engine for the calculation (and optional preopt)	None
pbc_dft_settings	PBCDFTSettings | dict[str, Any] | None	PBC DFT settings for the IRC (and optional preopt)	None
preopt	bool	whether to perform a pre-optimization of the TS guess	True
step_size	float	step size for the IRC calculation (0.001-0.5 Å√amu)	0.05
max_irc_steps	int	maximum number of IRC steps to perform	30
optimize_endpoints	bool	whether to optimize the endpoint geometries once the IRC completes	False
name	str	name for the workflow	'IRC Workflow'
folder_uuid	str | None	UUID of the folder to place 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	submit the workflow as a draft without starting execution	False

Returns:

Type	Description
Workflow[IRCResult]	workflow object representing the submitted IRC workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails