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Authentication

Authentication is the process of supplying your credentials (usually a username and password) to chemcloud so that you can perform computations. chemcloud provides a few easy ways for you to authenticate. If you do not have a ChemCloud account you can get one for free here or at the address of the ChemCloud server you want to interact with: https://chemcloud.mtzlab.com/signup

from chemcloud import CCClient
client = CCClient()
client.configure()
✅ If you dont get have an account please signup at: https://chemcloud.mtzlab.com/signup
Please enter your ChemCloud username: your_username@email.com
Please enter your ChemCloud password:
Authenticating...
'default' profile configured! Username/password not required for future use of CCClient

Performing this action will configure your local client by writing authentication tokens to ~/.chemcloud/credentials. You will not need to execute configure() ever again. Under the hood CCClient will access your tokens, refresh them when necessary, and keep you logged in to ChemCloud. Note that this will write a file to your home directory with sensitive access tokens, so if you are on a shared computer or using a device where you would not want to write this information to disk do not use this option. If you would like to write the credentials file to a different directory than ~/.chemcloud, set the CHEMCLOUD_BASE_DIRECTORY environment variable to the path of interest.

You can configure multiple profiles in case you have multiple logins to ChemCloud by passing a profile name to configure():

client.configure('mtz_lab')
✅ If you dont get have an account please signup at: https://chemcloud.mtzlab.com/signup
Please enter your ChemCloud username: your_username@email.om
Please enter your ChemCloud password:
Authenticating...
'mtz_lab' profile configured! Username/password not required for future use of CCClient

To use one of these profiles pass the profile option to your client instance. The "default" profile is used when no profile name is passed:

from chemcloud import CCClient
# Use default profile
client = CCClient()

# Use named profile
client = CCClient(profile="mtz_lab")

Environment Variables

You can set your ChemCloud username and password in your environment and the client will find them automatically. Set CHEMCLOUD_USERNAME and CHEMCLOUD_PASSWORD. When you create a client it will find these values and maintain all access tokens in memory only.

Username/Password when prompted after calling client.compute(...)

If you have not run client.configure() or set environment variables you will be requested for your username and password when you submit a computation to ChemCloud using client.compute(...). The client will use your username and password to get access tokens and will maintain access tokens for you in memory only. Your login session will be valid for the duration of your Python session.

You can directly pass a username and password to the client object. This is not recommended as it opens up the possibility of your credentials accidentally being committed to your code repo. However, it can be used in rare circumstances when necessary.

from chemcloud import CCClient
client = CCClient(
    chemcloud_username="your_username@email.com", chemcloud_password="super_secret_password"  # pragma: allowlist secret
    )