Index

A

about abserr() (in module skopt.core.evaluate)

add_modelsdb() (skopt.core.query.Query class method) arr2s() (in module skopt.core.utils)

B

BandsOut (class in skopt.dftbutils.queryDFTB)

Bandstructure (class in skopt.dftbutils.queryDFTB) BCC (class in skopt.dftbutils.lattice)

C

calc_masseff() (in module skopt.dftbutils.queryDFTB) commands config configure_logger() (in module skopt.core.utils) (in module skopt.dftbutils.utils) contributors

conv_tags (skopt.dftbutils.queryDFTB.DetailedOut attribute) core cost_RMS() (in module skopt.core.evaluate) create_workdir() (in module skopt.core.evaluate) createParticle() (in module skopt.core.pso) CUB (class in skopt.dftbutils.lattice)

D

declareTypes() (in module skopt.core.pso) destroy_workdir() (in module skopt.core.evaluate)

DetailedOut (class in skopt.dftbutils.queryDFTB) develop dftbutils

E

energy_tags (skopt.dftbutils.queryDFTB.DetailedOut attribute) eval_objectives() (in module skopt.core.evaluate) evaluate() (skopt.core.evaluate.Evaluator method) (skopt.core.objectives.Objective method)

Evaluator (class in skopt.core.evaluate) evolveParticle() (in module skopt.core.pso) evolveParticle_0() (in module skopt.core.pso) executables expand_meffdata() (in module skopt.dftbutils.queryDFTB)

F

f2prange() (in module skopt.core.utils) FCC (class in skopt.dftbutils.lattice) flatten() (in module skopt.core.utils) flatten_two() (in module skopt.core.utils)

flush_modelsdb() (skopt.core.query.Query class method) fromfile() (skopt.dftbutils.queryDFTB.BandsOut class method) (skopt.dftbutils.queryDFTB.DetailedOut class method) fromfiles() (skopt.dftbutils.queryDFTB.Bandstructure class method)

G

get() (skopt.core.objectives.ObjBands method) (skopt.core.objectives.ObjKeyValuePairs method) (skopt.core.objectives.ObjValues method) (skopt.core.objectives.ObjWeightedSum method) (skopt.core.objectives.Objective method) get_bandstructure() (in module skopt.dftbutils.queryDFTB) get_config() (in module skopt.core.input) get_dftbp_data() (in module skopt.dftbutils.queryDFTB) get_dftbp_klines() (in module skopt.dftbutils.lattice) get_effmasses() (in module skopt.dftbutils.queryDFTB) get_Ek() (in module skopt.dftbutils.queryDFTB) get_input_yaml() (in module skopt.core.input) get_kcomp() (skopt.dftbutils.lattice.Lattice method) get_klines() (in module skopt.dftbutils.querykLines) get_kvec() (in module skopt.dftbutils.lattice) (skopt.dftbutils.lattice.Lattice method) get_kvec_abscissa() (in module skopt.dftbutils.querykLines) get_labels() (in module skopt.dftbutils.queryDFTB) get_logger() (in module skopt.core.utils) (in module skopt.dftbutils.utils)

get_model_data() (in module skopt.core.taskdict) get_modeldb() (skopt.core.query.Query class method) get_models() (in module skopt.core.objectives) get_objective() (in module skopt.core.objectives) get_optargs() (in module skopt.core.optimise) get_parameters() (in module skopt.core.parameters) get_ranges() (in module skopt.core.utils) get_recipr_cell() (in module skopt.dftbutils.lattice) get_refdata() (in module skopt.core.objectives) get_refval() (in module skopt.core.objectives) get_special_Ek() (in module skopt.dftbutils.queryDFTB) get_subset_ind() (in module skopt.core.objectives) get_type() (in module skopt.core.objectives) get_workdir() (in module skopt.core.evaluate) getkLineLength() (in module skopt.dftbutils.lattice) getSymPtLabel() (in module skopt.dftbutils.lattice) GetTask (class in skopt.core.tasks) greek() (in module skopt.dftbutils.queryDFTB) greekLabels() (in module skopt.dftbutils.querykLines)

H

halloffame (skopt.core.pso.PSO attribute)

HEX (class in skopt.dftbutils.lattice)

I

install is_monotonic() (in module skopt.core.utils) (in module skopt.dftbutils.queryDFTB)

islistoflists() (in module skopt.core.tasks)

L

Lattice (class in skopt.dftbutils.lattice)

len_pathsegments() (in module skopt.dftbutils.lattice) license

M

main_bands() (in module skopt.dftbutils.runBS) MCL (class in skopt.dftbutils.lattice)

MCLC (class in skopt.dftbutils.lattice) meff() (in module skopt.dftbutils.queryDFTB)

N

nBestKept (skopt.core.pso.PSO attribute) nelec_tags (skopt.dftbutils.queryDFTB.DetailedOut attribute)

normalise() (in module skopt.core.utils) normaliseWeights() (in module skopt.core.utils)

O

ObjBands (class in skopt.core.objectives) Objective (class in skopt.core.objectives) objectives ObjKeyValuePairs (class in skopt.core.objectives) ObjValues (class in skopt.core.objectives)

ObjWeightedSum (class in skopt.core.objectives) optimisation optimise() (skopt.core.pso.PSO method) Optimiser (class in skopt.core.optimise) ORC (class in skopt.dftbutils.lattice)

P

pAcceleration (skopt.core.pso.PSO attribute) Parameter (class in skopt.core.parameters) parse_input() (in module skopt.core.input) parse_weights() (in module skopt.core.objectives) parse_weights_keyval() (in module skopt.core.objectives) pformat() (in module skopt.core.pso) pick_objectives() (skopt.core.tasks.PlotTask method) pInertia (skopt.core.pso.PSO attribute)

plot() (in module skopt.core.objectives) (skopt.dftbutils.plot.Plotter method) plot_fitmeff() (in module skopt.dftbutils.queryDFTB) plot_objvs() (in module skopt.core.taskdict) plotBS() (in module skopt.dftbutils.plot) PlotTask (class in skopt.core.tasks) Plotter (class in skopt.dftbutils.plot) PSO (class in skopt.core.pso) pso_args() (in module skopt.core.pso)

Q

Query (class in skopt.core.query)

R

reference relerr() (in module skopt.core.evaluate) report() (skopt.core.optimise.Optimiser method) (skopt.core.pso.PSO method)

report_stats() (in module skopt.core.pso) repr_lattice() (in module skopt.dftbutils.lattice) RHL (class in skopt.dftbutils.lattice) RunTask (class in skopt.core.tasks)

S

set_bands_parser() (in module skopt.dftbutils.runBS) set_objectives() (in module skopt.core.objectives) set_tasks() (in module skopt.core.tasks) SetTask (class in skopt.core.tasks) SKOPT (class in skopt.core.skopt) skopt.core.evaluate (module) skopt.core.input (module) skopt.core.objectives (module) skopt.core.optimise (module) skopt.core.parameters (module) skopt.core.pso (module) skopt.core.query (module)

skopt.core.skopt (module) skopt.core.taskdict (module) skopt.core.tasks (module) skopt.core.utils (module) skopt.dftbutils.lattice (module) skopt.dftbutils.plot (module) skopt.dftbutils.queryDFTB (module) skopt.dftbutils.querykLines (module) skopt.dftbutils.runBS (module) skopt.dftbutils.utils (module) subpackages and modules substitute_template() (in module skopt.core.parameters) summarise() (skopt.core.objectives.Objective method)

T

tasks TET (class in skopt.dftbutils.lattice)

toolbox (skopt.core.pso.PSO attribute) tutorials typedict (skopt.core.parameters.Parameter attribute)

U

update_parameters() (in module skopt.core.parameters)

update_template() (in module skopt.core.parameters)