MolExp¶

MolExp is a workflow system for research execution, persistent experiment records, and managed reusable assets. It is built around a simple separation of concerns. The workflow defines the computation. The workspace preserves the record of what was run. The asset layer keeps shared inputs and derived resources recoverable across runs.

Start Here¶

If you want to see the system working before you learn the vocabulary, start in Getting Started. That section now follows the order most readers actually need. It begins with a runnable example, then slows down to explain how a workflow becomes a tracked run, and finally shows how CLI execution and molcfg profiles fit into the same model.

If you are evaluating the design rather than trying to run code immediately, begin with Concepts. Those pages explain the workflow model, the workspace model, the asset and reproducibility story, and the boundary between local execution and optional plugins.

Documentation Structure¶

Getting Started is the onboarding path. It is where you should go when the immediate question is "how do I make this work?" rather than "what does every type mean?" The pages there are intentionally practical and ordered like a first project rather than like an API surface.

Concepts is for the mental model. Those pages explain what remains stable across scripts, profiles, runs, and transport layers. They are meant to clarify the system boundary, not enumerate every method.

Guide is for deeper topics once the first-run path is already familiar. It is organized by theme: authoring workflows, working with persistent records and assets, and operating the server or scheduler bridge. Architecture records the layer boundaries that code must preserve. Development remains the contributor-facing section for compiler internals, protocol design, and active specifications.

Reading Path¶

The shortest practical route is Quick Start, then Track a Run, then CLI and Profiles. Once that path makes sense, read Workflow and Assets and Reproducibility to firm up the conceptual model behind the API you are already using.

Runnable Examples¶

Every guide page has a matching stand-alone script under the repository's examples/ directory — one per topic, cross-linked from the guide. The examples/README.md file in the repo root has the full map.