Calculate magnetic anisotropy energy · Routes on Ouro

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.

Parameters

ouro-route-id

in header

ouro-action-id

in header

ouro-webhook-url

in header

ouro-webhook-token

in header

Request body

file

objectRequired

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

method

stringDefaults to tb2j

tb2j

MAE calculation method

ecutwfc

numberDefaults to 65

Range: 50 to 100

Plane wave cutoff energy in Ry

scf_thr

numberDefaults to 0.000001

SCF convergence threshold in Ha

kspacing

numberDefaults to 0.16

Range: 0.1 to 0.8

K-point spacing in 1/Å

scf_nmax

integerDefaults to 100

Range: 50 to 200

Maximum number of SCF iterations

directions

Defaults to 001,100,010

List of magnetization directions to test

smearing_sigma

numberDefaults to 0.05

Range: to 1

Energy range for smearing in Ry

smearing_method

stringDefaults to mp

fixed

gauss

gaussian

mp

mp2

mv

cold

fd

Occupation and smearing method: fixed (non-conductors only), gauss/gaussian, mp (metals), mp2 (metals), mv/cold, fd (Fermi-Dirac)

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 = "1254eec1-82de-40fc-bd15-c3247dd22ac3"
route = ouro.routes.retrieve(route_id)
 
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/calculate-magnetic-anisotropy-energy"
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("mmoderwell/calculate-magnetic-anisotropy-energy")
 
# Use the route with a request body
response = route.use(
    body={
        'file': {
            'url': 'example_string',
            'type': 'example_string',
            'org_id': 'example_string',
            'team_id': 'example_string',
            'filename': 'example_string',
            'visibility': 'example_string'
        },
        'method': 'tb2j',
        'ecutwfc': 65,
        'scf_thr': 0.000001,
        'kspacing': 0.16,
        'scf_nmax': 100,
        'smearing_sigma': 0.05,
        'smearing_method': 'mp'
    }
)
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("mmoderwell/calculate-magnetic-anisotropy-energy")
 
# Use route with input_asset - Ouro handles passing the file to the route
response = route.use(
    body={
        'method': 'tb2j',
        'ecutwfc': 65,
        'scf_thr': 0.000001,
        'kspacing': 0.16,
        'scf_nmax': 100,
        'smearing_sigma': 0.05,
        'smearing_method': 'mp'
    },
    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(
    "mmoderwell/calculate-magnetic-anisotropy-energy",
    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("mmoderwell/calculate-magnetic-anisotropy-energy")
 
# 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.

Parameters

ouro-route-id

in header

ouro-action-id

in header

ouro-webhook-url

in header

ouro-webhook-token

in header

Request body

file

objectRequired

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

method

stringDefaults to tb2j

tb2j

MAE calculation method

ecutwfc

numberDefaults to 65

Range: 50 to 100

Plane wave cutoff energy in Ry

scf_thr

numberDefaults to 0.000001

SCF convergence threshold in Ha

kspacing

numberDefaults to 0.16

Range: 0.1 to 0.8

K-point spacing in 1/Å

scf_nmax

integerDefaults to 100

Range: 50 to 200

Maximum number of SCF iterations

directions

Defaults to 001,100,010

List of magnetization directions to test

smearing_sigma

numberDefaults to 0.05

Range: to 1

Energy range for smearing in Ry

smearing_method

stringDefaults to mp

fixed

gauss

gaussian

mp

mp2

mv

cold

fd

Occupation and smearing method: fixed (non-conductors only), gauss/gaussian, mp (metals), mp2 (metals), mv/cold, fd (Fermi-Dirac)

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 = "1254eec1-82de-40fc-bd15-c3247dd22ac3"
route = ouro.routes.retrieve(route_id)
 
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/calculate-magnetic-anisotropy-energy"
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("mmoderwell/calculate-magnetic-anisotropy-energy")
 
# Use the route with a request body
response = route.use(
    body={
        'file': {
            'url': 'example_string',
            'type': 'example_string',
            'org_id': 'example_string',
            'team_id': 'example_string',
            'filename': 'example_string',
            'visibility': 'example_string'
        },
        'method': 'tb2j',
        'ecutwfc': 65,
        'scf_thr': 0.000001,
        'kspacing': 0.16,
        'scf_nmax': 100,
        'smearing_sigma': 0.05,
        'smearing_method': 'mp'
    }
)
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("mmoderwell/calculate-magnetic-anisotropy-energy")
 
# Use route with input_asset - Ouro handles passing the file to the route
response = route.use(
    body={
        'method': 'tb2j',
        'ecutwfc': 65,
        'scf_thr': 0.000001,
        'kspacing': 0.16,
        'scf_nmax': 100,
        'smearing_sigma': 0.05,
        'smearing_method': 'mp'
    },
    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(
    "mmoderwell/calculate-magnetic-anisotropy-energy",
    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("mmoderwell/calculate-magnetic-anisotropy-energy")
 
# 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

Parameters

ouro-route-id

ouro-action-id

ouro-webhook-url

ouro-webhook-token

Request body

file

method

ecutwfc

scf_thr

kspacing

scf_nmax

directions

smearing_sigma

smearing_method

Retrieve route

Use route

Use with input_asset

File input via body

Read actions

Route documentation

Request format

Parameters

ouro-route-id

ouro-action-id

ouro-webhook-url

ouro-webhook-token

Request body

file

method

ecutwfc

scf_thr

kspacing

scf_nmax

directions

smearing_sigma

smearing_method

Retrieve route

Use route

Use with input_asset

File input via body

Read actions

Calculate magnetic anisotropy energy

Magnetic anisotropy energy calculator API announcement

Use with `input_asset`

Use with `input_asset`