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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 setup_profile
setup_profile() # This will setup the default profile
✅ 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.

Performing this action will configure your local client by writing authentication tokens to ~/.chemcloud/credentials. You will not need to run setup_profile() ever again. Under the hood chemcloud 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 setup_profile():

setup_profile('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.

To use a profile other than the default profile, do one of the following:

  1. Set the chemcloud_credentials_profile environment variable in your shell or in python. 
    export chemcloud_credentials_profile="mtz_lab"
  2. Run configure_client before running `compute() and pass the profile. 
    from chemcloud import configure_client
configure_client(profile="mtz_lab")
  3. Pass the profile option to a client instance and use the client.compute() method on it.
from chemcloud import CCClient
# Use default profile
client = CCClient()

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

Environment Variables

All variables on the config.Settings object can be set via environment variables and chemcloud will pick them up and use them automatically.

Most commonly, users may want to modify one or many of the following:

export CHEMCLOUD_DOMAIN=https://mycustomchemcloud.com
export CHEMCLOUD_QUEUE=myqueue
export CHEMCLOUD_CREDENTIALS_PROFILE=non-default-profile-name

If you are operating in an environment where tokens should not be persistently saved to disk you may want to set the following. chemcloud will find these values and maintain all access tokens in memory only.

export CHEMCLOUD_USERNAME=myusername@chemcloud.com
export CHEMCLOUD_PASSWORD=mysupersecretpassword  # pragma: allowlist secret

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

If you have not run setup_profile() or set environment variables you will be requested for your username and password when you submit a computation to ChemCloud using compute(...). The client will use your username and password to get access tokens and ask if you'd like to save the tokens to disk for future sessions.

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 configure_client
configure_client = (
    chemcloud_username="your_username@email.com", chemcloud_password="super_secret_password"  # pragma: allowlist secret
    )