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: to 2
Gaussian full width at half maximum in degrees for peak broadening.
AgKaAgKa1AgKa2AgKb1CoKaCoKa1CoKa2CoKb1CrKaCrKa1CrKa2CrKb1CuKaCuKa1CuKa2CuKb1FeKaFeKa1FeKa2FeKb1MoKaMoKa1MoKa2MoKb1Named radiation wavelength used by pymatgen's XRDCalculator.
Range: 0 to 50
Maximum number of strongest peaks to include in the response metadata.
Range: 0 to 100
Minimum relative peak intensity (0-100) to keep in the summary.
Range: to 1
Sampling interval in degrees for the broadened XY diffraction curve.
Lower and upper bounds of the simulated 2-theta window in degrees.
Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 Å). Use only when you have already validated 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 = "fcd0f1fe-d001-43a5-adf4-35d6d4563ae3"
route = ouro.routes.retrieve(route_id)
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/simulate-an-x-ray-diffraction-pattern"
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/simulate-an-x-ray-diffraction-pattern")
# Execute the route
action = route.execute(
body={
'peak_fwhm': 0.15,
'wavelength': 'CuKa',
'annotate_peaks': 12,
'peak_threshold': 1,
'two_theta_step': 0.02,
'two_theta_range': [],
'bypass_cif_health_screen': False
},
assets={
'structure': '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/simulate-an-x-ray-diffraction-pattern")
# 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')}")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: to 2
Gaussian full width at half maximum in degrees for peak broadening.
AgKaAgKa1AgKa2AgKb1CoKaCoKa1CoKa2CoKb1CrKaCrKa1CrKa2CrKb1CuKaCuKa1CuKa2CuKb1FeKaFeKa1FeKa2FeKb1MoKaMoKa1MoKa2MoKb1Named radiation wavelength used by pymatgen's XRDCalculator.
Range: 0 to 50
Maximum number of strongest peaks to include in the response metadata.
Range: 0 to 100
Minimum relative peak intensity (0-100) to keep in the summary.
Range: to 1
Sampling interval in degrees for the broadened XY diffraction curve.
Lower and upper bounds of the simulated 2-theta window in degrees.
Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 Å). Use only when you have already validated 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 = "fcd0f1fe-d001-43a5-adf4-35d6d4563ae3"
route = ouro.routes.retrieve(route_id)
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/simulate-an-x-ray-diffraction-pattern"
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/simulate-an-x-ray-diffraction-pattern")
# Execute the route
action = route.execute(
body={
'peak_fwhm': 0.15,
'wavelength': 'CuKa',
'annotate_peaks': 12,
'peak_threshold': 1,
'two_theta_step': 0.02,
'two_theta_range': [],
'bypass_cif_health_screen': False
},
assets={
'structure': '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/simulate-an-x-ray-diffraction-pattern")
# 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')}")Generate a simulated powder XRD pattern and return an XY peak list with peak metadata.
Generate a simulated powder XRD pattern and return an XY peak list with peak metadata.
Execution
Usage
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Usage
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