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 /materials/defects/generateParameters and request body schema for this route.
Supercell dimensions used for candidate generation.
Range: 0 to
Random seed used for deterministic candidate ordering when needed.
vacancysubstitutioninterstitialPoint-defect families to generate.
Range: 1 to 200
Maximum total number of generated defect structures.
Deduplicate equivalent candidates with symmetry-aware structure matching.
Dopant elements used for substitutional or interstitial defects.
Range: 1 to 100
Maximum number of candidates emitted per defect family and dopant.
Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 ร ). 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.
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.
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: "a8420297-143c-4cd3-8cc0-9a23db6b9efd"
route = ouro.routes.retrieve("mmoderwell/generate-point-defect-candidates")
action = route.execute(
body={
"supercell": [],
"random_seed": 0,
"defect_types": [],
"max_candidates": 24,
"dedupe_symmetry": True,
"dopant_elements": [],
"max_candidates_per_type": 8,
"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={
"supercell": [],
"random_seed": 0,
"defect_types": [],
"max_candidates": 24,
"dedupe_symmetry": True,
"dopant_elements": [],
"max_candidates_per_type": 8,
"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={
"supercell": [],
"random_seed": 0,
"defect_types": [],
"max_candidates": 24,
"dedupe_symmetry": True,
"dopant_elements": [],
"max_candidates_per_type": 8,
"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/generate-point-defect-candidates")
# 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
Materials API
Generate vacancy, substitutional, and interstitial defect candidates from a structure. Results are returned via webhook.
Execution
Usage
0 callsView history