Rowan MCP Server

from stjames import Molecule import rowan # rowan.api_key = "" result = rowan.submit_workflow( initial_molecule=Molecule.from_smiles("CCCC"), workflow_type="basic_calculation", name="Constrained Butane", workflow_data={ "engine": "xtb", "settings": { "method": "gfn2_xtb", "tasks": ["optimize"], "mode": "auto", "opt_settings": { "constraints": [ { "atoms": [4, 3, 2, 1], "constraint_type": "dihedral", "value": 0, }, ] }, }, }, ) result.wait_for_result() result.fetch_latest(in_place=True) print(result)