Core API

The core layer covers the main workflow logic that connects input structures, quantum calculations, descriptor generation, and downstream analysis.

What Belongs Here

• workflow orchestration

• input and output management

• configuration handling

• run-state tracking and resume logic

Typical Responsibilities

The core layer is where Surfacia behaves like a pipeline rather than a collection of isolated scripts.

• read structured molecular input

• keep file relationships traceable across steps

• prepare working directories

• coordinate external software calls

• pass outputs cleanly to descriptor and modeling stages

When to Use the Core API

Use the core API when you want to:

• automate larger batches programmatically

• wrap Surfacia in your own Python workflow

• customize how pipeline stages are chained together

• add new high-level workflow behaviors