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/materializeParameters and request body schema for this route.
Materials Project, Alexandria, GNoME or COD id, e.g. mp-149, agm005272041 or COD 1000041 (a link to the material's page works too)
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.
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: "e4812d4a-caae-4c11-a1a1-ff92af687d8d"
route = ouro.routes.retrieve("mmoderwell/get-the-cif-of-a-materials-project-alexandria-gnome-or-cod-material")
action = route.execute(
body={
"material_id": "mp-149",
},
)
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"])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={
"material_id": "mp-149",
},
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={
"material_id": "mp-149",
},
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/get-the-cif-of-a-materials-project-alexandria-gnome-or-cod-material")
# 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
Look up a material by its Materials Project, Alexandria, GNoME or Crystallography Open Database id (e.g. mp-149, agm005272041, 0000a1b2c3, COD 1000041, or a link to its page) and save its crystal structure as a CIF file on Ouro, at the geometry the source published. Returns the formula and space group and, for the DFT databases, the source's PBE energy and the energy above the PBE hull of every structure in Ouro's crystal database. The file carries the record's license: CC BY 4.0 for Materials Project and Alexandria, CC BY-NC 4.0 (non-commercial use only) for GNoME and Materials Project's GNoME-derived records, CC0 for COD (whose file credits the structure's paper). The CIF credits its source.
Execution
Usage
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