Enumlib.jl

A Julia successor to the Fortran enumlib derivative-structure enumeration tool, with significant improvements. Enumlib enumerates symmetry-inequivalent decorations of a parent crystal lattice across user-chosen supercell volumes, optionally constrained to a fixed concentration. Outputs are ready for cluster expansion fitting, DFT/MLIP training-database generation, or to use as inputs to downstream materials-science workflows.

This site is organized as a Diátaxis four-quadrant documentation tree:

Tutorials — learn by doing. Run your first enumeration, generate a DFT training set, work end-to-end.
How-to guides — task-oriented recipes. "I have X, I want Y, what calls do I make?"
Reference — every public function, type, and kwarg. Authoritative API.
Explanation — the why and the math. The primary algorithms, key papers, dispatch logic, super-periodicity, glossary, how finite precision is handled.

Status

Enumlib.jl is in active development. The API is settling but is not yet declared stable; pin a specific version in your Project.toml if you need reproducible builds.

Install

using Pkg
Pkg.add("Enumlib")
using Enumlib

Quick taste

julia> using Enumlib

julia> parent = ParentLattice([0.5 0.5 0.0;
                              0.5 0.0 0.5;
                              0.0 0.5 0.5]);      # FCC primitive

julia> sites = Sites([Site([0.0, 0.0, 0.0], [0, 1])]);   # binary, one site

julia> e = enumerate_structures(parent, sites; supercells = VolumeRange(1:4));

julia> length(e)
29

For more, head to the first-enumeration tutorial.