aesp.structure package

aesp.structure package#

Submodules#

aesp.structure.base module#

class aesp.structure.base.StructBase(symbols=None, positions=None, numbers=None, tags=None, momenta=None, masses=None, magmoms=None, charges=None, scaled_positions=None, cell=None, pbc=None, celldisp=None, constraint=None, calculator=None, info=None, velocities=None, min_dist=None)#

Bases: Atoms

static adjustment_config()#

calc_fp_describe(r_cut=6, n=100, sigma=0.31622776601683794, function='distance')#

check_distance()#: 检查两个元素之间的距离是否满足最小要求

static cylinder_cross_params_config()#

static distribution_config()#

from_atoms(atoms)#

gen_by_crossover(parents, crossover_type, clear_info=True, update_parent=True)#

gen_by_generator(generator_type)#

gen_by_mutation(parent, mutation_type, clear_info=True, update_parent=True)#

gen_by_seeds(atoms)#

gen_continuous_mutation(parent, prob, mutation_list, continuous_mut_factor)#

gen_ea(parents, operator_prob, mutation_prob, generator_prob, crossover_prob, continuous_mut_factor)#

get_fp_similarity(atoms)#

get_spg_info(angle_tolerance=5, symprec=0.1)#

is_within_bounds()#

looks_like(atoms, simi_thres)#

classmethod operator_adaptive_variant()#

static permutation_mut_params_config()#

static plane_cross_params_cofig()#

static ripple_mut_params_config()#

set_ea_params(permutation_mut_params)#

static sphere_cross_params_cofig()#

standardize_cell(symprec=0.1, to_primitive=False)#

static strain_mut_params_config()#

static tol_matrix_config()#

update_species_order()#

aesp.structure.bulk module#

class aesp.structure.bulk.Bulk(symbols=None, positions=None, numbers=None, tags=None, momenta=None, masses=None, magmoms=None, charges=None, scaled_positions=None, cell=None, pbc=None, celldisp=None, constraint=None, calculator=None, info=None, velocities=None, min_dist=None, bounds=None)#

Bases: StructBase

classmethod args()#

calc_fp_describe(r_cut=6, n=50, sigma=0.31622776601683794, function='distance')#

classmethod crossover_config()#

classmethod generator_config()#

classmethod hard_constrains_config()#

classmethod mutation_config()#

static random_gen_params_config()#

random_move()#

random_rotation()#

set_ea_params(opt_algo)#

aesp.structure.cluster module#

class aesp.structure.cluster.Cluster(symbols=None, positions=None, numbers=None, tags=None, momenta=None, masses=None, magmoms=None, charges=None, scaled_positions=None, cell=None, pbc=None, celldisp=None, constraint=None, calculator=None, info=None, velocities=None, min_dist=None, bounds=None)#