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/noveltyParameters and request body schema for this route.
Skip CIF validity checks (partial occupancies, 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.
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: "3dced825-cfea-4711-89a9-1d7998242001"
route = ouro.routes.retrieve("mmoderwell/check-whether-a-crystal-structure-is-already-known")
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)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.
# 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/check-whether-a-crystal-structure-is-already-known")
# 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
Match a CIF against every published structure with the same reduced formula in Materials Project, Alexandria, GNoME and the Crystallography Open Database (COD, experimental structures), using pymatgen's StructureMatcher on primitive cells with volume scaling (so DFT- and MLIP-relaxed versions of one crystal still match, as do supercells). Returns known (with the matching entries, closest first), new polymorph (the formula is published, this structure is not) or new composition (no published structure has the formula), plus any matching structures already made or submitted on Ouro. experimentally_known says whether a match was observed experimentally: a COD entry, or a Materials Project entry MP counts as experimental (with the ICSD collection codes MP matched it to). New means absent from these databases, not from the literature. Rejects overlapping-atom CIFs unless bypass_cif_health_screen is set.
Execution
Usage
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