How to run this route from Python with the Ouro SDK.
API access requires an API key. Create one in Settings โ API Keys, then set OURO_API_KEY in your environment. Install the SDK with pip install ouro-py.
POST /decifer/xrd-to-cifParameters and request body schema for this route.
autoq2thetaHow to read column 1 of the PXRD file. 'q' is scattering vector Q in ร โปยน. '2theta' is diffraction angle in degrees (converted to Q with wavelength). 'auto' treats files that start near 0 as Q and wider lab-style scans as 2ฮธ.
Range: 1 to 8
How many generation attempts to try. The published protocol uses many draws.
Range: 0.1 to 12
Upper Q bound kept from the PXRD pattern, applied after 2ฮธโQ conversion
Range: 0 to 10
Lower Q bound kept from the PXRD pattern, applied after 2ฮธโQ conversion
Space group prompt, for example Fm-3m
Range: 0.1 to 3
X-ray wavelength in ร for 2ฮธ inputs. Defaults to Cu Kฮฑ (1.5406) when the file is treated as 2ฮธ.
Strongly recommended chemical formula prompt, for example Na1Cl1 or Ce4O8. Without it the model often invents chemistry even when the cell is right.
Range: 0.1 to 2
Sampling randomness during generation
Range: 512 to 4096
Maximum length of the generated CIF
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.
This route is long-running. Start it without waiting, then collect the result when it's done.
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: "ff5d5921-5cc5-4a5f-8322-4f25cc3cd460"
route = ouro.routes.retrieve("fupperlidt/predict-cif-from-pxrd")
action = route.execute(
body={
"x_axis": "auto",
"n_trials": 3,
"q_max_crop": 10,
"q_min_crop": 0,
"spacegroup": "example_string",
"wavelength": 0.1,
"composition": "example_string",
"temperature": 1,
"max_new_tokens": 3076,
},
input_assets={
"file": "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={
"x_axis": "auto",
"n_trials": 3,
"q_max_crop": 10,
"q_min_crop": 0,
"spacegroup": "example_string",
"wavelength": 0.1,
"composition": "example_string",
"temperature": 1,
"max_new_tokens": 3076,
},
input_assets={
"file": "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={
"x_axis": "auto",
"n_trials": 3,
"q_max_crop": 10,
"q_min_crop": 0,
"spacegroup": "example_string",
"wavelength": 0.1,
"composition": "example_string",
"temperature": 1,
"max_new_tokens": 3076,
},
input_assets={
"file": "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("fupperlidt/predict-cif-from-pxrd")
# 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)Accepts an .xy/.xye file and runs deCIFer to predict a CIF file. Column 1 may be Q (ร โปยน) or 2ฮธ (degrees); 2ฮธ is converted to Q before cropping. Pass composition when known.
Execution
Usage
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