Tutorials

Walkthroughs that teach you the package by doing real work end-to-end. Read them in order if you're new — each builds on the previous one.

1. Your first enumeration — ParentLattice, Sites, enumerate(...) on a small VolumeRange. Inspect labelings and orbit sizes. ~5 minutes.
2. Enumerating at a fixed concentration — the three Concentration constructors, divisibility, ConcentrationRange, the breakdown = true count. ~10 minutes.
3. Generating a DFT/MLIP training database — the DFT/MLIP roundtrip workflow: write_enumeration_archive → fill energies → read_results + attach_results. ~15 minutes.
4. Multilattice with per-sublattice concentration — Regime C: heterogeneous sublattices with distinct species, and the Concentration(sites, per_sublattice) constructor that states composition per dset position. ~10 minutes.

After the tutorials, the How-to guides cover specific recipes (multilattice, cost estimation, super-periodicity, ...) and the Reference is the full API.