How-to guides

Task-oriented recipes. Each page answers a focused "I have X, I want Y" question without re-teaching the package fundamentals — those live in the Tutorials (for learners) and the Reference (for the API).

Build the inputs

• Construct a parent lattice — ParentLattice for Bravais and multilattice cases.
• Describe substitution sites — Site, Sites, allowed labels, and equivalence classes.
• Select supercells — VolumeRange, RadiusBound, ExplicitHNFs.

Enumerate and count

• Enumerate at fixed concentration — the three Concentration constructors.
• Sweep concentration ranges — ConcentrationRange and the partition gate.
• Count without enumerating — Pólya / Burnside counts via count_inequivalent, including heterogeneous sublattices.
• Enumerate on a multilattice parent — HCP, diamond, and other dset-bearing parents (HF 2009).
• Specify concentration per sublattice — Concentration(sites, per_sublattice) for Regime C / perovskite / Heusler.

Tune and control

• Pick an algorithm — :auto vs explicit :exhaustive / :multinomial / :recursive_stabilizer.
• Estimate the cost of an enumeration — estimate_cost, the resource-check kwargs, the memory_budget gate.
• Handle super-periodicity — when to set include_superperiodic = true.

Hand off to DFT / MLIPs

• Write POSCARs for DFT — to_poscar, write_enumeration_archive, read_results, attach_results.