mag4.reports

Pretty-printers for distance tables, J-shell summaries and four-state reports.

Functions

print_inequivalent(groups, element, tol, *)	Tabular dump of the inequivalent J shells.
print_mm_distances(results, element, cutoff, ...)	Tabular dump of all M–M pairs found within cutoff.
print_report(all_configs, unique_groups, ...)	Print (and optionally write) the full four-state analysis report.

mag4.reports.print_mm_distances(results, element, cutoff, structure)

Tabular dump of all M–M pairs found within cutoff.

Return type:

None

mag4.reports.print_inequivalent(groups, element, tol, *, ligand_elements=None, bond_cutoff=2.5, angle_tol=1.0, ll_cutoff=0.0, z_formula_units=1)

Tabular dump of the inequivalent J shells.

The Multip. column gives the number of distinct M–M dimers per primitive cell, taking periodic boundary conditions into account (computed via pymatgen’s Structure.get_neighbors() with canonical (min_idx, max_idx, image) deduplication). A second /f.u. column normalises that by z_formula_units (the number of formula units in the primitive cell, taken from the reduced composition).

When ligand_elements is supplied the shells were produced by mag4.geometry.group_inequivalent_geom(); an extra M-L-M bridge column is shown. Without it, the legacy mag4.io_cif.group_inequivalent() output is printed.

Return type:

None

Parameters:

• bond_cutoff (float)

• angle_tol (float)

• ll_cutoff (float)

• z_formula_units (int)

mag4.reports.print_report(all_configs, unique_groups, atoms, couplings, ref_bath, n_sym_ops, supercell, output_file=None, *, per_config_cells=None, n_supercell_atoms=None, multiplicities=None, config_coefficients=None, ring_coefficients=None, ring_edge=None, spectator_shells=None, spectator_coefficients=None, tr_pairs=None, config_msgs=None)

Print (and optionally write) the full four-state analysis report.

per_config_cells (optional) is a list, one dict per unique config in unique_groups order, with keys cell (6-tuple a,b,c,α,β,γ), n_atoms (int), volume_A3 (float), sg_number (int), sg_symbol (str). When supplied, a one-line cell summary is emitted after each Config #N block so mag4-extract can rescale per-config energies for the four-state formula.

Return type:

None

Parameters:

• all_configs (List[FourStateConfig])

• unique_groups (List[List[FourStateConfig]])

• atoms (list)

• couplings (list)

• ref_bath (list)

• n_sym_ops (int)

• supercell (Tuple[int, int, int])

• output_file (str | None)

• per_config_cells (List[dict] | None)

• n_supercell_atoms (int | None)

• multiplicities (Dict[str, int] | None)

• config_coefficients (List | None)

• ring_coefficients (List[int] | None)

• ring_edge (float | None)

• spectator_shells (List | None)

• spectator_coefficients (List | None)

• tr_pairs (List[Tuple[int, int]] | None)

• config_msgs (List | None)