wulfric.cell

Basic manipulations

get_params(cell)	Computes lattice parameters of the cell.
from_params([a, b, c, alpha, beta, gamma])	Constructs the cell from lattice parameters.
get_reciprocal(cell)	Computes reciprocal cell.
get_scalar_products(cell)	Returns pairwise scalar products of the lattice vectors:
is_reasonable(cell[, eps_lengths, eps_volume])	Check if the cell is reasonable (not degenerate) as defined in [R0372ce15e840-1].

Cell reduction

niggli(cell[, eps_relative, max_iterations, ...])

Computes reduced Niggli cell.

Bravais lattice type

lepage(cell[, angle_tolerance, ...])	Detect Bravais lattice type with the Le Page algorithm [R3871ad1a7f69-1].
get_variation(cell[, lattice_type, ...])	Return variation of the lattice as defined in the paper by Setyawan and Curtarolo [Rcd614098ddaa-1].
get_name(lattice_type)	Human-readable name of the Bravais lattice type.
get_centring_type(lattice_type)	Centring type.
get_crystal_family(lattice_type)	Crystal family.
get_pearson_symbol(lattice_type)	Pearson symbol.

K points data

get_hs_data(cell[, return_relative, ...])

Return information about high symmetry points and path as defined in the paper by Setyawan and Curtarolo [R6582b0c25cd0-1].

Bravais lattice constructors

get_cell_example([lattice_variation, convention])	Examples of the Bravais lattices as defined in the paper by Setyawan and Curtarolo [R3132f29ec443-1].
CUB(a)	Constructs primitive cubic cell as defined in [Rc37aa76f7bc8-1].
FCC(a)	Constructs primitive face-centred cubic cell as defined in [R0542e2053c2d-1].
BCC(a)	Constructs primitive body-centred cubic cell as defined in [Rd4d6386ce833-1].
TET(a, c)	Constructs primitive tetragonal cell as defined in [R32d68ab63227-1].
BCT(a, c)	Constructs primitive body-centred tetragonal cell as defined in [R48b90b537e83-1].
ORC(a, b, c)	Constructs primitive orthorhombic cell as defined in [Rb5f9a3e760dc-1].
ORCF(a, b, c)	Constructs primitive face-centred orthorhombic cell as defined in [R870037d967b9-1].
ORCI(a, b, c)	Constructs primitive body-centred orthorhombic cell as defined in [R62219d09fed5-1].
ORCC(a, b, c)	Constructs primitive base-centred orthorhombic cell as defined in [Raa355b107845-1].
HEX(a, c)	Constructs primitive hexagonal cell as defined in [R4325dbd224f3-1].
RHL(a, alpha)	Constructs primitive rhombohedral cell as defined in [R1871000ec67f-1].
MCL(a, b, c, alpha)	Constructs primitive monoclinic cell as defined in [R04e0481c7719-1].
MCLC(a, b, c, alpha)	Constructs primitive base-centred monoclinic cell as defined in [Re39f9909217e-1].
TRI(a, b, c, alpha, beta, gamma[, ...])	Constructs primitive triclinic cell as defined in [R58941b27125a-1].

Standardization (SC)

get_standardized(cell[, S_matrix, ...])	Computes standardizes primitive cell as defined in [Re8c19954f1f0-1].
get_S_matrix(cell[, lattice_type, ...])	Computes standardization matrix \(\boldsymbol{S}\) as defined in [R6798b14b94fd-1].

Convetional cell (SC)

get_conventional(cell[, S_matrix, C_matrix, ...])	Computes standardizes conventional cell as defined in [Rb53d70e4c004-1].
get_C_matrix(lattice_type)	Computes transformation matrix from standardized primitive to standardized conventional cell \(\boldsymbol{S}\) as defined in [R707097cf5cf8-1].