Workspace

Although one of the main goals of ChemLab is to hide the complexity of computational workflows and data analysis, users often already have scripts for generating inputs, running calculations, or analyzing results. In addition, some advanced analyses may be easier to implement in Python or another programming language of your choice.

For these use cases, ChemLab provides a Workspace — a remote container environment for your scripts, Jupyter notebooks, and related code. To work with a Workspace, use an IDE with remote development support, such as Visual Studio Code with the Remote Development extension, JetBrains PyCharm, or another editor that supports remote coding.

The Workspace provides full API access to your data and all functionality available through the web interface. To simplify development, it includes a pre-installed Python library called chemlab-client.

You can also use chemlab-client locally on your own computer. However, the Workspace provides several advantages:

• Store your code and software environment in one place. This helps ensure that analyses can be reproduced consistently and produce the same results.

• Always use the latest version of chemlab-client.

• Authentication and authorization are handled automatically.

• Share code with colleagues (coming soon).

• Create backups and roll back changes easily (coming soon).

Do not run computations or other CPU-intensive workloads in the Workspace. It is not intended for heavy computational tasks. Instead, use the Workspace to generate inputs and submit computations through the ChemLab API. The actual calculations will then be executed on the appropriate servers.

Code examples and additional developer documentation will be available soon.