"""
Rowan v2 API: IRC Workflow
Perform Intrinsic Reaction Coordinate calculations to trace reaction paths.
"""
from typing import Annotated
import rowan
import stjames
def submit_irc_workflow(
initial_molecule: Annotated[str, "SMILES string for IRC calculation"],
method: Annotated[str, "Computational method for IRC (e.g., 'uma_m_omol', 'gfn2_xtb', 'r2scan_3c')"] = "uma_m_omol",
preopt: Annotated[bool, "Whether to pre-optimize the transition state before IRC step"] = True,
step_size: Annotated[float, "Step size for IRC path tracing in Bohr (typically 0.03-0.1)"] = 0.05,
max_irc_steps: Annotated[int, "Maximum number of IRC steps in each direction from TS"] = 30,
name: Annotated[str, "Workflow name for identification and tracking"] = "IRC Workflow",
folder_uuid: Annotated[str, "UUID of folder to organize this workflow. Empty string uses default folder"] = "",
max_credits: Annotated[int, "Maximum credits to spend on this calculation. 0 for no limit"] = 0
):
"""Submits an Intrinsic Reaction Coordinate (IRC) workflow to the API.
Args:
initial_molecule: SMILES string for IRC calculation
method: Computational method for IRC. Options: 'uma_m_omol', 'gfn2_xtb', 'r2scan_3c'
preopt: Whether to pre-optimize the transition state before IRC
step_size: Step size for IRC path tracing in Bohr (typically 0.03-0.1)
max_irc_steps: Maximum number of IRC steps in each direction from TS
name: Workflow name for identification and tracking
folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder.
max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Returns:
Workflow object representing the submitted IRC workflow
Example:
# HNCO + H₂O IRC
result = submit_irc_workflow(
initial_molecule="N=C([O-])[OH2+]",
name="HNCO + H₂O - IRC",
preopt=False
)
"""
result = rowan.submit_irc_workflow(
initial_molecule=stjames.Molecule.from_smiles(initial_molecule),
method=method,
preopt=preopt,
step_size=step_size,
max_irc_steps=max_irc_steps,
name=name,
folder_uuid=folder_uuid if folder_uuid else None,
max_credits=max_credits if max_credits > 0 else None
)
# Make workflow publicly viewable
result.update(public=True)
return result
