Overview¶

In this example we create a material from a JSON config with tags to identify the material.

Complete Authorization Form and Initialize Settings¶

This will also determine environment and set all environment variables. We determine if we are using Jupyter Notebooks or Google Colab to run this tutorial.

If you are running this notebook from Google Colab, Colab takes ~1 min to execute the following cell.

ACCOUNT_ID and AUTH_TOKEN - Authentication parameters needed for when making requests to Mat3ra.com's API Endpoints.

MATERIALS_PROJECT_API_KEY - Authentication parameter needed for when making requests to Material Project's API

ORGANIZATION_ID - Authentication parameter needed for when working with collaborative accounts https://docs.mat3ra.com/collaboration/organizations/overview/

NOTE: If you are running this notebook from Jupyter, the variables ACCOUNT_ID, AUTH_TOKEN, MATERIALS_PROJECT_API_KEY, and ORGANIZATION_ID should be set in the file settings.json if you need to use these variables. To obtain API token parameters, please see the following link to the documentation explaining how to get them: https://docs.mat3ra.com/accounts/ui/preferences/api/

In [1]:

# @title Authorization Form
ACCOUNT_ID = "ACCOUNT_ID"  # @param {type:"string"}
AUTH_TOKEN = "AUTH_TOKEN"  # @param {type:"string"}
MATERIALS_PROJECT_API_KEY = "MATERIALS_PROJECT_API_KEY"  # @param {type:"string"}
ORGANIZATION_ID = "ORGANIZATION_ID"  # @param {type:"string"}

import os

if "COLAB_JUPYTER_IP" in os.environ:
    os.environ.update(
        dict(
            ACCOUNT_ID=ACCOUNT_ID,
            AUTH_TOKEN=AUTH_TOKEN,
            MATERIALS_PROJECT_API_KEY=MATERIALS_PROJECT_API_KEY,
            ORGANIZATION_ID=ORGANIZATION_ID,
        )
    )

    !GIT_BRANCH="dev"; export GIT_BRANCH; curl -s "https://raw.githubusercontent.com/Exabyte-io/api-examples/${GIT_BRANCH}/scripts/env.sh" | bash

# @title Authorization Form ACCOUNT_ID = "ACCOUNT_ID" # @param {type:"string"} AUTH_TOKEN = "AUTH_TOKEN" # @param {type:"string"} MATERIALS_PROJECT_API_KEY = "MATERIALS_PROJECT_API_KEY" # @param {type:"string"} ORGANIZATION_ID = "ORGANIZATION_ID" # @param {type:"string"} import os if "COLAB_JUPYTER_IP" in os.environ: os.environ.update( dict( ACCOUNT_ID=ACCOUNT_ID, AUTH_TOKEN=AUTH_TOKEN, MATERIALS_PROJECT_API_KEY=MATERIALS_PROJECT_API_KEY, ORGANIZATION_ID=ORGANIZATION_ID, ) ) !GIT_BRANCH="dev"; export GIT_BRANCH; curl -s "https://raw.githubusercontent.com/Exabyte-io/api-examples/${GIT_BRANCH}/scripts/env.sh" | bash

Imports¶

In [2]:

from utils.settings import ENDPOINT_ARGS
from utils.generic import display_JSON

from exabyte_api_client.endpoints.materials import MaterialEndpoints

from utils.settings import ENDPOINT_ARGS from utils.generic import display_JSON from exabyte_api_client.endpoints.materials import MaterialEndpoints

Create material config¶

Create material config in JSON format. See Material endpoint for more information about material config format.

In [3]:

CONFIG = {
    "name": "TEST MATERIAL",
    "basis": {
        "elements": [{"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}],
        "coordinates": [{"id": 1, "value": [0, 0, 0]}, {"id": 2, "value": [0.25, 0.25, 0.25]}],
        "units": "crystal",
        "name": "basis",
    },
    "lattice": {
        "type": "FCC",
        "a": 3.867,
        "b": 3.867,
        "c": 3.867,
        "alpha": 60,
        "beta": 60,
        "gamma": 60,
        "units": {"length": "angstrom", "angle": "degree"},
        "vectors": {
            "a": [3.867, 0, 0],
            "b": [1.9335000000000004, 3.348920236434424, 0],
            "c": [1.9335000000000004, 1.1163067454781415, 3.1573922784475164],
            "name": "lattice vectors",
            "alat": 1,
            "units": "angstrom",
        },
    },
    "tags": ["REST API"],
}

CONFIG = { "name": "TEST MATERIAL", "basis": { "elements": [{"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}], "coordinates": [{"id": 1, "value": [0, 0, 0]}, {"id": 2, "value": [0.25, 0.25, 0.25]}], "units": "crystal", "name": "basis", }, "lattice": { "type": "FCC", "a": 3.867, "b": 3.867, "c": 3.867, "alpha": 60, "beta": 60, "gamma": 60, "units": {"length": "angstrom", "angle": "degree"}, "vectors": { "a": [3.867, 0, 0], "b": [1.9335000000000004, 3.348920236434424, 0], "c": [1.9335000000000004, 1.1163067454781415, 3.1573922784475164], "name": "lattice vectors", "alat": 1, "units": "angstrom", }, }, "tags": ["REST API"], }

Create material¶

Initialize MaterialEndpoints class and call create function to create material.

In [4]:

endpoint = MaterialEndpoints(*ENDPOINT_ARGS)
material = endpoint.create(CONFIG)

endpoint = MaterialEndpoints(*ENDPOINT_ARGS) material = endpoint.create(CONFIG)

Print new material¶

In [5]:

display_JSON(material)

display_JSON(material)