Getting Started¶

This section is the practical path through MolExp. It is organized around the order most people encounter the system in real work: first you want to run something, then you want to understand how that run is tracked, and only after that do you usually care about CLI discovery, profiles, and repeatable execution variants.

The Short Path¶

Start with Quick Start if you want one complete example that goes from a workflow definition to a tracked run with the least ceremony possible. That page is intentionally narrow. Its job is to show the shape of the system, not to explain every option.

Then read Your First Workflow to understand what a workflow is before a workspace is attached to it. Continue with Track a Run when you want the persistent hierarchy to make sense, and then read CLI and Profiles when you are ready to run the same script from molexp run and keep execution variants in molcfg.yaml.

When to Leave This Section¶

Once you can read a script that calls wf.build(), binds the result to an experiment, and registers the workspace with me.entry(ws), you are ready to leave onboarding. At that point the Concepts section will help firm up the model, and the Guide section will be the better place for detailed topics.