Generate a simulated powder XRD pattern and return an XY peak list with peak metadata.
How to run this route from Python with the Ouro SDK.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment. Install the SDK with pip install ouro-py.
POST /materials/characterization/xrdParameters 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 Ã…). Use only when you have already validated the structure.
Pass the ID of an Ouro asset for each of these in input_assets. Ouro loads the asset and sends it to the route.
Each run saves these to Ouro. Read them by name from action.final_data.
execute returns an action: the record of this run, with its status, response, and any assets it created.
To avoid blocking on a slow run, start it without waiting and collect the result later.
By default a failed run comes back as an action with status error. Pass raise_on_error=True to raise an exception instead.
Every run is saved as an action. List yours, or read the logs of a single run. See the Python SDK reference for everything an action carries.
import os
from ouro import Ouro
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# The ID also works, and stays the same if the route is renamed: "fcd0f1fe-d001-43a5-adf4-35d6d4563ae3"
route = ouro.routes.retrieve("mmoderwell/simulate-an-x-ray-diffraction-pattern")
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,
},
input_assets={
"structure": "your-file-id",
},
)
print(action.status) # "success" or "error"
print(action.final_data)
# Assets the run created are keyed by output name
file = action.final_data["file"]
print(file["id"])# Returns as soon as the run is accepted
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,
},
input_assets={
"structure": "your-file-id",
},
wait=False,
)
print(action.id, action.status)
# Later, even from another process
action = ouro.routes.poll_action(str(action.id), poll_interval=5, timeout=1800)
print(action.final_data)from ouro import ExternalServiceError, RouteExecutionError
try:
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,
},
input_assets={
"structure": "your-file-id",
},
raise_on_error=True,
)
except ExternalServiceError as exc:
# The API behind this route failed
print(exc.status_code, exc.retryable)
except RouteExecutionError as exc:
print(exc.action_id, exc.status, exc.response)
except TimeoutError as exc:
# Still running on Ouro; pick it up again later
action = ouro.routes.poll_action(exc.action_id, timeout=None)route = ouro.routes.retrieve("mmoderwell/simulate-an-x-ray-diffraction-pattern")
# Your runs of this route
actions = route.read_actions()
for action in actions:
print(action.id, action.status, action.created_at)
# One run and its logs
action = ouro.routes.retrieve_action("your-action-id")
for entry in action.read_logs(chronological=True):
print(entry.level, entry.message)Execution
Usage
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