Exchange couplings (TB2J) · Routes on Ouro

20d

Exchange couplings (TB2J)

Use Docs History Logs

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

nz

integerDefaults to 100

Range: 20 to 500

Number of energy-contour points for TB2J integration

emin

numberDefaults to -15

Lower bound of energy contour relative to Fermi level (eV)

rcut

Neighbor cutoff for Jij in Å (TB2J default if omitted)

kmesh

Monkhorst-Pack mesh for TB2J (defaults from kspacing)

nspin

stringDefaults to auto

auto

non_spin

collinear

Collinear spin treatment. auto (default): use collinear spin (ABACUS nspin=2) when the structure contains magnetic elements (Fe, Co, Ni, Mn, Cr, or rare earths), otherwise non-spin (nspin=1). non_spin: force closed-shell (nspin=1). collinear: force spin-polarized DFT with seeded moments (nspin=2). For magnetic materials, leave auto so geometry and properties share the magnetic ground state.

ecutwfc

numberDefaults to 50

Range: 30 to 150

Plane wave cutoff energy in Ry

scf_thr

numberDefaults to 0.0001

SCF convergence threshold in Ha

kspacing

numberDefaults to 0.3

Range: 0.05 to 1

K-point spacing in 1/Å

scf_nmax

integerDefaults to 120

Range: 20 to 500

Maximum number of SCF iterations

basis_size

stringDefaults to DZP

SZ

DZP

TZDP

LCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)

dft_functional

stringDefaults to PBE

PBE

PBEsol

LDA

SCAN

XC functional

smearing_sigma

numberDefaults to 0.05

Range: to 1

Energy range for smearing in Ry

smearing_method

stringDefaults to gauss

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)

magnetic_elements

Elements treated as magnetic sites for TB2J (e.g. Fe, Co, Ni). Defaults to magnetic species present in the structure.

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 = "def3b73b-b790-4716-bb37-60b565342d48"
route = ouro.routes.retrieve(route_id)
 
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/exchange-couplings-tb2j"
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, path parameters, or asset IDs.

# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/exchange-couplings-tb2j")
 
# Execute the route
action = route.execute(
    body={
        'nz': 100,
        'emin': -15,
        'nspin': 'auto',
        'ecutwfc': 50,
        'scf_thr': 0.0001,
        'kspacing': 0.3,
        'scf_nmax': 120,
        'basis_size': 'DZP',
        'dft_functional': 'PBE',
        'smearing_sigma': 0.05,
        'smearing_method': 'gauss'
    },
    assets={
        'file': 'your-file-id'
    },
)
print(action.final_data)

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/exchange-couplings-tb2j")
 
# 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')}")

20d

Exchange couplings (TB2J)

Use Docs History Logs

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

nz

integerDefaults to 100

Range: 20 to 500

Number of energy-contour points for TB2J integration

emin

numberDefaults to -15

Lower bound of energy contour relative to Fermi level (eV)

rcut

Neighbor cutoff for Jij in Å (TB2J default if omitted)

kmesh

Monkhorst-Pack mesh for TB2J (defaults from kspacing)

nspin

stringDefaults to auto

auto

non_spin

collinear

ecutwfc

numberDefaults to 50

Range: 30 to 150

Plane wave cutoff energy in Ry

scf_thr

numberDefaults to 0.0001

SCF convergence threshold in Ha

kspacing

numberDefaults to 0.3

Range: 0.05 to 1

K-point spacing in 1/Å

scf_nmax

integerDefaults to 120

Range: 20 to 500

Maximum number of SCF iterations

basis_size

stringDefaults to DZP

SZ

DZP

TZDP

LCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)

dft_functional

stringDefaults to PBE

PBE

PBEsol

LDA

SCAN

XC functional

smearing_sigma

numberDefaults to 0.05

Range: to 1

Energy range for smearing in Ry

smearing_method

stringDefaults to gauss

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)

magnetic_elements

Elements treated as magnetic sites for TB2J (e.g. Fe, Co, Ni). Defaults to magnetic species present in the structure.

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 = "def3b73b-b790-4716-bb37-60b565342d48"
route = ouro.routes.retrieve(route_id)
 
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/exchange-couplings-tb2j"
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, path parameters, or asset IDs.

# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/exchange-couplings-tb2j")
 
# Execute the route
action = route.execute(
    body={
        'nz': 100,
        'emin': -15,
        'nspin': 'auto',
        'ecutwfc': 50,
        'scf_thr': 0.0001,
        'kspacing': 0.3,
        'scf_nmax': 120,
        'basis_size': 'DZP',
        'dft_functional': 'PBE',
        'smearing_sigma': 0.05,
        'smearing_method': 'gauss'
    },
    assets={
        'file': 'your-file-id'
    },
)
print(action.final_data)

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/exchange-couplings-tb2j")
 
# 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

Exchange couplings (TB2J)

Route documentation

Request format

Parameters

ouro-route-id

ouro-action-id

ouro-webhook-url

ouro-webhook-token

Request body

nz

emin

rcut

kmesh

nspin

ecutwfc

scf_thr

kspacing

scf_nmax

basis_size

dft_functional

smearing_sigma

smearing_method

magnetic_elements

Retrieve route

Use route

Read actions

Exchange couplings (TB2J)

Route documentation

Request format

Parameters

ouro-route-id

ouro-action-id

ouro-webhook-url

ouro-webhook-token

Request body

nz

emin

rcut

kmesh

nspin

ecutwfc

scf_thr

kspacing

scf_nmax

basis_size

dft_functional

smearing_sigma

smearing_method

magnetic_elements

Retrieve route

Use route

Read actions

Overview

Overview

Attribution

Attribution

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