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 /crystalite/denovoParameters and request body schema for this route.
Range: 0 to
Range: 1 to 64
How many novel structures to generate
Range: 1 to 20
If set, every sample uses this many atoms (1–20). Otherwise uses nmax=20.
Optional whitelist of element symbols or atomic numbers (e.g. ['Fe', 'Co', 'Ni']). Restricts decoded atom types.
Range: 20 to 400
EDM sampler steps. More steps are slower but can improve quality.
Runs save 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: "51b7ab31-b2d2-4a97-9a44-b554058585a5"
route = ouro.routes.retrieve("mmoderwell/de-novo-generation")
action = route.execute(
body={
"seed": 123,
"n_samples": 8,
"fixed_num_atoms": 1,
"allowed_elements": [],
"sample_num_steps": 150,
},
)
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={
"seed": 123,
"n_samples": 8,
"fixed_num_atoms": 1,
"allowed_elements": [],
"sample_num_steps": 150,
},
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={
"seed": 123,
"n_samples": 8,
"fixed_num_atoms": 1,
"allowed_elements": [],
"sample_num_steps": 150,
},
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/de-novo-generation")
# 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)Part of service
Crystalite
Generate novel crystal structures by sampling atom types, fractional coordinates, and lattice parameters. Optionally restrict elements.
Execution
Usage
2 callsView history