Index

_

_assemble_kernel_mat() (sgdml.train.GDMLTrain method) _assemble_kernel_mat_wkr() (in module sgdml.train) _cho_factor_stable() (sgdml.solvers.iterative.Iterative method) _from_r() (in module sgdml.utils.desc) _pbc_diff() (in module sgdml.utils.desc) _pdist() (in module sgdml.utils.desc) _predict_wkr() (in module sgdml.predict)

_r_to_d_desc() (in module sgdml.utils.desc) _r_to_desc() (in module sgdml.utils.desc) _recov_int_const() (sgdml.train.GDMLTrain method) _set_batch_size() (sgdml.predict.GDMLPredict method) _set_bulk_mp() (sgdml.predict.GDMLPredict method) _set_chunk_size() (sgdml.predict.GDMLPredict method) _set_num_workers() (sgdml.predict.GDMLPredict method) _share_array() (in module sgdml.train)

A

Analytic (class in sgdml.solvers.analytic)

B

bipartite_match() (in module sgdml.utils.perm)

blink_str() (in module sgdml.utils.ui)

C

calculate() (sgdml.intf.ase_calc.SGDMLCalculator method) callback() (in module sgdml.utils.ui) CGRestartException color_str() (in module sgdml.utils.ui)

complete_sym_group() (in module sgdml.utils.perm) create_model() (sgdml.train.GDMLTrain method) create_task() (sgdml.train.GDMLTrain method) create_task_from_model() (sgdml.train.GDMLTrain method)

D

d_desc_dot_vec() (sgdml.utils.desc.Desc method) d_desc_from_comp() (sgdml.utils.desc.Desc method) d_desc_to_comp() (sgdml.utils.desc.Desc method)

dataset_md5() (in module sgdml.utils.io) Desc (class in sgdml.utils.desc) draw_strat_sample() (sgdml.train.GDMLTrain method)

E

est_memory_requirement() (sgdml.solvers.analytic.Analytic static method) (sgdml.solvers.iterative.Iterative static method)

F

filter_file_type() (in module sgdml.utils.io) find_extra_perms() (in module sgdml.utils.perm) find_frag_perms() (in module sgdml.utils.perm) find_frags() (in module sgdml.utils.perm)

find_perms() (in module sgdml.utils.perm) find_perms_in_frag() (in module sgdml.utils.perm) find_perms_via_alignment() (in module sgdml.utils.perm) find_perms_via_reflection() (in module sgdml.utils.perm) from_R() (sgdml.utils.desc.Desc method)

G

GDMLPredict (class in sgdml.predict) GDMLTrain (class in sgdml.train) gen_lattice_str() (in module sgdml.utils.ui) gen_mat_str() (in module sgdml.utils.ui)

gen_memory_str() (in module sgdml.utils.ui) gen_range_str() (in module sgdml.utils.ui) generate_xyz_str() (in module sgdml.utils.io) get_GPU_batch() (sgdml.predict.GDMLPredict method)

I

implemented_properties (sgdml.intf.ase_calc.SGDMLCalculator attribute) indent_str() (in module sgdml.utils.ui) inducing_pts_from_lev_scores() (sgdml.solvers.iterative.Iterative method) inv_perm() (in module sgdml.utils.perm) is_dir_with_file_type() (in module sgdml.utils.io)

is_file_type() (in module sgdml.utils.io) is_strict_pos_int() (in module sgdml.utils.io) is_task_dir_resumeable() (in module sgdml.utils.io) is_valid_file_type() (in module sgdml.utils.io) Iterative (class in sgdml.solvers.iterative)

L

lattice_vec_to_par() (in module sgdml.utils.io)

M

max_n_inducing_pts() (sgdml.solvers.iterative.Iterative static method) merge_col_str() (in module sgdml.utils.ui) model_file_name() (in module sgdml.utils.io) module sgdml.intf.ase_calc sgdml.predict sgdml.solvers.analytic sgdml.solvers.iterative sgdml.train sgdml.utils.desc sgdml.utils.io sgdml.utils.perm sgdml.utils.ui

P

parse_list_or_range() (in module sgdml.utils.io) perm() (sgdml.utils.desc.Desc static method) predict() (sgdml.predict.GDMLPredict method) prepare_parallel() (sgdml.predict.GDMLPredict method)

print_lattice() (in module sgdml.utils.ui) print_perm_colors() (in module sgdml.utils.perm) print_step_title() (in module sgdml.utils.ui) print_two_column_str() (in module sgdml.utils.ui)

R

read_xyz() (in module sgdml.utils.io)

S

salvage_subgroup() (in module sgdml.utils.perm) sec_callback() (in module sgdml.utils.ui) set_alphas() (sgdml.predict.GDMLPredict method) set_opt_num_workers_and_batch_size_fast() (sgdml.predict.GDMLPredict method) set_R_d_desc() (sgdml.predict.GDMLPredict method) set_R_desc() (sgdml.predict.GDMLPredict method) sgdml.intf.ase_calc module sgdml.predict module sgdml.solvers.analytic module sgdml.solvers.iterative module sgdml.train module

sgdml.utils.desc module sgdml.utils.io module sgdml.utils.perm module sgdml.utils.ui module SGDMLCalculator (class in sgdml.intf.ase_calc) share_array() (in module sgdml.predict) (in module sgdml.utils.perm) solve() (sgdml.solvers.analytic.Analytic method) (sgdml.solvers.iterative.Iterative method) str_plen() (in module sgdml.utils.ui) sync_perm_mat() (in module sgdml.utils.perm)

T

task_file_name() (in module sgdml.utils.io) to_cycles() (in module sgdml.utils.perm)

train() (sgdml.train.GDMLTrain method) train_dir_name() (in module sgdml.utils.io)

U

unicode_str() (in module sgdml.utils.ui)

V

vec_dot_d_desc() (sgdml.utils.desc.Desc method)

W

wrap_indent_str() (in module sgdml.utils.ui)

wrap_str() (in module sgdml.utils.ui) write_geometry() (in module sgdml.utils.io)

Y

yes_or_no() (in module sgdml.utils.ui)

Z

z_str_to_z() (in module sgdml.utils.io)

z_to_z_str() (in module sgdml.utils.io)