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 /materials/thermo/ehullParameters and request body schema for this route.
Range: 0 to 2
Energy cutoff in eV/atom for showing unstable phases in the plot (0.0-2.0)
If false (default), reject inputs whose max force exceeds 0.05 eV/Å so e_above_hull is for the uploaded CIF. If true, internally relax first (prediction then refers to the relaxed geometry, not the raw upload).
Whether to include previously tested user materials in phase diagram construction
Skip CIF validity checks (parse failure, empty structure, 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.
Each run saves 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: "75fe7f4b-22f5-4883-aa1d-378fd42da47c"
route = ouro.routes.retrieve("mmoderwell/calculate-energy-above-the-convex-hull")
action = route.execute(
body={
"energy_cutoff": 0.5,
"allow_unrelaxed": False,
"include_user_materials": True,
"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={
"energy_cutoff": 0.5,
"allow_unrelaxed": False,
"include_user_materials": True,
"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={
"energy_cutoff": 0.5,
"allow_unrelaxed": False,
"include_user_materials": True,
"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/calculate-energy-above-the-convex-hull")
# 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)Assess the thermodynamic stability of a crystal structure by computing its energy above the convex hull against the Materials Project phase diagram (with optional inclusion of previously computed phases on Ouro). Upload an already-relaxed CIF so the result refers to that geometry; inputs with max |F| > 0.05 eV/Å are rejected unless allow_unrelaxed is set (which relaxes internally first). Also rejects overlapping-atom CIFs unless bypass_cif_health_screen is set. Returns e_above_hull (eV/atom), decomposition products, and an interactive phase diagram.
Execution
Usage
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