Learn how to interact with this route using the Ouro SDK or REST API.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.
Parameters and request body schema for this route.
Range: 20 to 500
Number of energy-contour points for TB2J integration
Lower bound of energy contour relative to Fermi level (eV)
Neighbor cutoff for Jij in Ã… (TB2J default if omitted)
Monkhorst-Pack mesh for TB2J (defaults from kspacing)
Spin polarization: 1 or 2; auto if omitted
Number of bands for NSCF (auto if omitted)
Range: 30 to 150
Plane wave cutoff energy in Ry
SCF convergence threshold in Ha
Range: 0.05 to 1
K-point spacing in 1/Ã…
Range: 20 to 500
Maximum number of SCF iterations
SZDZPTZDPLCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)
NSCF k-point spacing in 1/Ã… (defaults to kspacing)
XC functional (e.g. PBE)
Range: to 1
Energy range for smearing in Ry
fixedgaussgaussianmpmp2mvcoldfdOccupation and smearing method: fixed (non-conductors only), gauss/gaussian, mp (metals), mp2 (metals), mv/cold, fd (Fermi-Dirac)
Elements treated as magnetic sites for TB2J (e.g. Fe, Co, Ni). Defaults to magnetic species present in the structure.
Get route metadata including name, visibility, description, and endpoint details. You can retrieve by route ID or identifier.
import os
from ouro import Ouro
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# Option 1: Retrieve by route ID
route_id = "def3b73b-b790-4716-bb37-60b565342d48"
route = ouro.routes.retrieve(route_id)
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/exchange-couplings-tb2j"
route = ouro.routes.retrieve(route_identifier)
print(route.name, route.visibility)
print(route.metadata)Execute the route endpoint with request body, query parameters, path parameters, or asset IDs.
# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/exchange-couplings-tb2j")
# Execute the route
action = route.execute(
body={
'nz': 100,
'emin': -15,
'ecutwfc': 50,
'scf_thr': 0.0001,
'kspacing': 0.3,
'scf_nmax': 120,
'basis_size': 'DZP',
'dft_functional': 'PBE',
'smearing_sigma': 0.05,
'smearing_method': 'gauss'
},
assets={
'file': 'your-file-id'
},
)
print(action.final_data)Get the request and response history for this route. Actions are especially useful for long-running routes where you can poll the status and retrieve the response when ready.
# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/exchange-couplings-tb2j")
# Read all actions (request/response history) for this route
actions = route.read_actions()
print(actions)
# Actions are especially useful for long-running routes
# You can poll the status and retrieve the response when ready
for action in actions:
print(f"Action ID: {action['id']}")
print(f"Status: {action['status']}")
print(f"Response: {action.get('response_data')}")Compute Heisenberg exchange couplings Jij via TB2J from a collinear SCF, with neighbor shells and a mean-field Curie-temperature estimate. Highest-leverage magnetic descriptor for permanent-magnet screening after MAE.