Calculate Thermochemistry · Routes on Ouro

5mo

Route documentation

Learn how to interact with this route using the Ouro SDK or REST API.

API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.

Request format

Parameters and request body schema for this route.

Request body

file

object

This field is automatically populated by Ouro when using input_asset or constructed with ouro.files.retrieve()

spin

integerDefaults to 0

Spin multiplicity - 1

charge

integerDefaults to 0

Total molecular charge

filename

stringDefaults to structure.xyz

Payload file name (change optional)

pressure

numberDefaults to 101325

Pressure in Pa

temperature

numberDefaults to 298.15

Temperature in K

Retrieve route

Get route metadata including name, visibility, description, and endpoint details. You can retrieve by route ID or identifier.

import os
from ouro import Ouro
 
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
 
# Option 1: Retrieve by route ID
route_id = "0b04351e-d309-4b13-8d54-344eaf78217f"
route = ouro.routes.retrieve(route_id)
 
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "stefanbringuier/calculate-thermochemistry"
route = ouro.routes.retrieve(route_identifier)
 
print(route.name, route.visibility)
print(route.metadata)

Use route

Execute the route endpoint with request body, query parameters, or path parameters.

# Retrieve the route
route = ouro.routes.retrieve("stefanbringuier/calculate-thermochemistry")
 
# Use the route with a request body
response = route.use(
    body={
        'spin': 0,
        'charge': 0,
        'filename': 'structure.xyz',
        'pressure': 101325,
        'temperature': 298.15
    }
)
print(response)

Use with `input_asset`

This route accepts a file as input. You can pass an asset using the input_asset parameter and Ouro will handle including it in the request.

# Retrieve the route
route = ouro.routes.retrieve("stefanbringuier/calculate-thermochemistry")
 
# Use route with input_asset - Ouro handles passing the file to the route
response = route.use(
    body={
        'spin': 0,
        'charge': 0,
        'filename': 'structure.xyz',
        'pressure': 101325,
        'temperature': 298.15
    },
    input_asset={
        "assetId": "your-file-id",
        "assetType": "file"
    },
)
print(response)

File input via body

Alternatively, you can retrieve a file and include its details directly in the request body.

# Retrieve a file to use as input
file = ouro.files.retrieve("your-file-id")  # or "username/file-name"
 
# Use the route with the file in the request body
response = ouro.routes.use(
    "stefanbringuier/calculate-thermochemistry",
    body={
        "file": {
            "type": file.metadata.type,
            "filename": file.metadata.name,
            "url": file.data.url
        }
    },
)
print(response)

Read actions

Get the request and response history for this route. Actions are especially useful for long-running routes where you can poll the status and retrieve the response when ready.

# Retrieve the route
route = ouro.routes.retrieve("stefanbringuier/calculate-thermochemistry")
 
# Read all actions (request/response history) for this route
actions = route.read_actions()
print(actions)
 
# Actions are especially useful for long-running routes
# You can poll the status and retrieve the response when ready
for action in actions:
    print(f"Action ID: {action['id']}")
    print(f"Status: {action['status']}")
    print(f"Response: {action.get('response_data')}")

Route documentation

Learn how to interact with this route using the Ouro SDK or REST API.

API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.

Request format

Parameters and request body schema for this route.

Request body

file

object

This field is automatically populated by Ouro when using input_asset or constructed with ouro.files.retrieve()

spin

integerDefaults to 0

Spin multiplicity - 1

charge

integerDefaults to 0

Total molecular charge

filename

stringDefaults to structure.xyz

Payload file name (change optional)

pressure

numberDefaults to 101325

Pressure in Pa

temperature

numberDefaults to 298.15

Temperature in K

Retrieve route

Get route metadata including name, visibility, description, and endpoint details. You can retrieve by route ID or identifier.

import os
from ouro import Ouro
 
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
 
# Option 1: Retrieve by route ID
route_id = "0b04351e-d309-4b13-8d54-344eaf78217f"
route = ouro.routes.retrieve(route_id)
 
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "stefanbringuier/calculate-thermochemistry"
route = ouro.routes.retrieve(route_identifier)
 
print(route.name, route.visibility)
print(route.metadata)

Use route

Execute the route endpoint with request body, query parameters, or path parameters.

# Retrieve the route
route = ouro.routes.retrieve("stefanbringuier/calculate-thermochemistry")
 
# Use the route with a request body
response = route.use(
    body={
        'spin': 0,
        'charge': 0,
        'filename': 'structure.xyz',
        'pressure': 101325,
        'temperature': 298.15
    }
)
print(response)

Use with `input_asset`

This route accepts a file as input. You can pass an asset using the input_asset parameter and Ouro will handle including it in the request.

# Retrieve the route
route = ouro.routes.retrieve("stefanbringuier/calculate-thermochemistry")
 
# Use route with input_asset - Ouro handles passing the file to the route
response = route.use(
    body={
        'spin': 0,
        'charge': 0,
        'filename': 'structure.xyz',
        'pressure': 101325,
        'temperature': 298.15
    },
    input_asset={
        "assetId": "your-file-id",
        "assetType": "file"
    },
)
print(response)

File input via body

Alternatively, you can retrieve a file and include its details directly in the request body.

# Retrieve a file to use as input
file = ouro.files.retrieve("your-file-id")  # or "username/file-name"
 
# Use the route with the file in the request body
response = ouro.routes.use(
    "stefanbringuier/calculate-thermochemistry",
    body={
        "file": {
            "type": file.metadata.type,
            "filename": file.metadata.name,
            "url": file.data.url
        }
    },
)
print(response)

Read actions

Get the request and response history for this route. Actions are especially useful for long-running routes where you can poll the status and retrieve the response when ready.

# Retrieve the route
route = ouro.routes.retrieve("stefanbringuier/calculate-thermochemistry")
 
# Read all actions (request/response history) for this route
actions = route.read_actions()
print(actions)
 
# Actions are especially useful for long-running routes
# You can poll the status and retrieve the response when ready
for action in actions:
    print(f"Action ID: {action['id']}")
    print(f"Status: {action['status']}")
    print(f"Response: {action.get('response_data')}")

services

services

Route documentation

Request format

Request body

file

spin

charge

filename

pressure

temperature

Retrieve route

Use route

Use with `input_asset`

File input via body

Read actions

Route documentation

Request format

Request body

file

spin

charge

filename

pressure

temperature

Retrieve route

Use route

Use with `input_asset`

File input via body

Read actions

Calculate Thermochemistry

services

services

Route documentation

Request format

Request body

file

spin

charge

filename

pressure

temperature

Retrieve route

Use route

Use with input_asset

File input via body

Read actions

Route documentation

Request format

Request body

file

spin

charge

filename

pressure

temperature

Retrieve route

Use route

Use with input_asset

File input via body

Read actions

Calculate Thermochemistry

Use with `input_asset`

Use with `input_asset`