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Learning paths

Choose a path for your task. You can switch between the CLI and Python without changing the underlying calculations.

Researcher path

  1. Complete Your first analysis.
  2. Read File formats and confirm required records are available.
  3. Study Scientific methods, including units and assumptions.
  4. Check the Validation status for the intended analysis.
  5. Read Limitations, especially Experimental boundaries.
  6. Build a reproducible report.
  7. Record the exact version using Citation.

Student path

  1. Learn the core terminology.
  2. Follow the geometry tutorial.
  3. Continue to orbitals and density.
  4. Optionally use the offline workbench to connect numeric results with structure.
  5. Read the corresponding method before interpreting a new quantity.
  6. Compare each result with its validation evidence and limitations.

Developer path

  1. Install a development checkout with the test dependency group.
  2. Review the Python API and typed result model.
  3. Read File formats before extending a parser.
  4. Run the complete tests and active validation suite.
  5. Keep scientific analysis separate from CLI, report, and optional workbench presentation.
  6. Document new interfaces, assumptions, errors, validation, and capability status.

Shared principle

Before using a result in research, check its method, units, warnings and validation evidence. A completed command alone does not prove scientific accuracy.