Rowan MCP Server

""" Run an optimization calculation on a molecule using Rowan. See documentation at: https://docs.rowansci.com/science/quantum-chemistry/geometry-optimization """ from stjames import Molecule import rowan # rowan.api_key = "" result = rowan.submit_basic_calculation_workflow( initial_molecule=Molecule.from_smiles("O"), method="GFN2-xTB", tasks=["optimize"], engine="xtb", name="Water Optimization", ) print(result)