Workflow

Defines which tasks to run and in what order.

[workflow]
tasks = ['generation', 'symm_rigid_press', 'dedup', 'maceoff', 'acsf', 'ap_center']

tasks : list[str].

Ordered list of task names to execute. See the table below for all recognized names.

Available tasks

Task name	Description
generation	Random crystal structure generation
rigid_press	Rigid press geometry optimization (C implementation, fast but may break symmetry)
symm_rigid_press	Symmetry-preserving rigid press geometry optimization
dedup	Duplicate removal via pymatgen StructureMatcher.
bfgs_<energy_method>	BFGS geometry optimization with an energy calculator (e.g. bfgs_maceoff)
lbfgs_<energy_method>	LBFGS geometry optimization with an energy calculator (e.g. lbfgs_aims)
energy_method	Single-point energy with energy_method Available: maceoff, uma, aimnet, aims, vasp, dftb.
acsf	Atom-centered symmetry function descriptor evaluation.
ap_center	Affinity Propagation clustering + center selection
ap_window	Affinity Propagation clustering + energy-window selection
kmeans_center	K-Means clustering + center selection
kmeans_window	K-Means clustering + energy-window selection

Duplicate task names are auto-indexed (e.g. two dedup entries become dedup_1 and dedup_2) so each step gets its own output directory.