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 /crystal-db/structuresParameters and request body schema for this route.
Skip CIF validity checks (partial occupancies, overlapping atoms closer than 0.5 Å). 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.
execute returns an action: the record of this run, with its status, response, and any assets it created.
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: "5f6bc103-2a24-427c-8c10-3dbeb4103efd"
route = ouro.routes.retrieve("mmoderwell/add-a-crystal-structure-to-the-database-if-it-is-new")
action = route.execute(
body={
"bypass_cif_health_screen": False,
},
input_assets={
"structure": "your-file-id",
},
)
print(action.status) # "success" or "error"
print(action.final_data)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.
# Returns as soon as the run is accepted
action = route.execute(
body={
"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={
"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/add-a-crystal-structure-to-the-database-if-it-is-new")
# 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
Crystal DB
Add a relaxed CIF to Ouro's crystal database so later hull and novelty checks (yours and everyone's) include it. It is matched against every stored structure with its reduced formula, published or made on Ouro; if one matches, nothing is added and you get the match back. Otherwise it is scored with Orb v3 and stored, linked to your file. The structure must be relaxed with Orb v3 (max |F| ≤ 0.05 eV/Å): relax it first with the Materials API's relax route. Returns added, exists (with the matching structure) or updated (the same file submitted again).
Execution
Usage
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