Index

Symbols

--bulk snb-generate command line option snb-generate_all command line option --charge snb-generate command line option --code snb-analyse command line option snb-generate command line option snb-generate_all command line option snb-parse command line option snb-plot command line option snb-regenerate command line option --colorbar snb-plot command line option --config snb-generate command line option snb-generate_all command line option --defect snb-analyse command line option snb-generate command line option snb-parse command line option snb-plot command line option --defect-coords snb-generate command line option --defect-index snb-generate command line option --defects snb-generate_all command line option --directory snb-groundstate command line option --filename snb-regenerate command line option --format snb-plot command line option --groundstate_filename snb-groundstate command line option --input_file snb-generate command line option snb-generate_all command line option --job-name-option snb-run command line option --job-script snb-run command line option --max-charge snb-generate command line option --max_energy snb-plot command line option --metastable snb-regenerate command line option --metric snb-plot command line option --min-charge snb-generate command line option --min_energy snb-plot command line option snb-regenerate command line option --name snb-generate command line option --no-title snb-plot command line option --non-verbose snb-generate command line option snb-generate_all command line option --non_verbose snb-groundstate command line option --outcar snb-mag command line option --padding snb-generate command line option snb-generate_all command line option --path snb-analyse command line option snb-groundstate command line option snb-parse command line option snb-plot command line option snb-regenerate command line option --ref_struct snb-analyse command line option --structure_file snb-generate_all command line option --structure_filename snb-groundstate command line option --style-file snb-plot command line option --submit-command snb-run command line option --threshold snb-mag command line option --units snb-plot command line option

--verbose snb-analyse command line option snb-generate command line option snb-generate_all command line option snb-mag command line option snb-parse command line option snb-plot command line option snb-regenerate command line option snb-run command line option -b snb-generate command line option snb-generate_all command line option -c snb-generate command line option -cb snb-plot command line option -conf snb-generate command line option snb-generate_all command line option -d snb-analyse command line option snb-generate command line option snb-generate_all command line option snb-groundstate command line option snb-parse command line option snb-plot command line option -def-coords snb-generate command line option -f snb-plot command line option snb-regenerate command line option -gsf snb-groundstate command line option -idx snb-generate command line option -inp snb-generate command line option snb-generate_all command line option -j snb-run command line option -m snb-plot command line option -max snb-generate command line option snb-plot command line option -meta snb-regenerate command line option -min snb-generate command line option snb-plot command line option snb-regenerate command line option -n snb-generate command line option snb-run command line option -nt snb-plot command line option -nv snb-generate command line option snb-generate_all command line option snb-groundstate command line option -o snb-mag command line option -p snb-analyse command line option snb-generate command line option snb-generate_all command line option snb-groundstate command line option snb-parse command line option snb-plot command line option snb-regenerate command line option -ref snb-analyse command line option -s snb-generate_all command line option snb-plot command line option snb-run command line option -sf snb-groundstate command line option -t snb-mag command line option -u snb-plot command line option -v snb-analyse command line option snb-generate command line option snb-generate_all command line option snb-mag command line option snb-parse command line option snb-plot command line option snb-regenerate command line option snb-run command line option

A

analyse_defect_site() (in module shakenbreak.analysis)

analyse_structure() (in module shakenbreak.analysis) apply_dimer_distortion() (in module shakenbreak.distortions)

C

calculate_struct_comparison() (in module shakenbreak.analysis) CommandWithConfigFile() (in module shakenbreak.cli)

compare_struct_to_distortions() (in module shakenbreak.energy_lowering_distortions) compare_structures() (in module shakenbreak.analysis)

D

distort() (in module shakenbreak.distortions)

distort_and_rattle() (in module shakenbreak.distortions)

G

get_dimer_bond_length() (in module shakenbreak.distortions) get_energies() (in module shakenbreak.analysis) get_energy_lowering_distortions() (in module shakenbreak.energy_lowering_distortions)

get_gs_distortion() (in module shakenbreak.analysis) get_homoionic_bonds() (in module shakenbreak.analysis) get_site_magnetizations() (in module shakenbreak.analysis) get_structures() (in module shakenbreak.analysis)

L

local_mc_rattle() (in module shakenbreak.distortions)

M

module shakenbreak shakenbreak.analysis shakenbreak.cli shakenbreak.distortions shakenbreak.energy_lowering_distortions shakenbreak.io

P

parse_energies() (in module shakenbreak.io) parse_fhi_aims_input() (in module shakenbreak.io) parse_qe_input() (in module shakenbreak.io) parse_structure() (in module shakenbreak.io)

plot_all_defects() (in module shakenbreak.plotting) plot_colorbar() (in module shakenbreak.plotting) plot_datasets() (in module shakenbreak.plotting) plot_defect() (in module shakenbreak.plotting)

R

rattle() (in module shakenbreak.distortions) read_defects_directories() (in module shakenbreak.energy_lowering_distortions)

read_structure_w_ase() (in module shakenbreak.io) read_vasp_structure() (in module shakenbreak.io)

S

shakenbreak module shakenbreak.analysis module shakenbreak.cli module shakenbreak.distortions module shakenbreak.energy_lowering_distortions module shakenbreak.io module snb-analyse command line option --code --defect --path --ref_struct --verbose -d -p -ref -v snb-generate command line option --bulk --charge --code --config --defect --defect-coords --defect-index --input_file --max-charge --min-charge --name --non-verbose --padding --verbose -b -c -conf -d -def-coords -idx -inp -max -min -n -nv -p -v snb-generate_all command line option --bulk --code --config --defects --input_file --non-verbose --padding --structure_file --verbose -b -conf -d -inp -nv -p -s -v snb-groundstate command line option --directory --groundstate_filename --non_verbose --path --structure_filename -d -gsf -nv -p -sf

snb-mag command line option --outcar --threshold --verbose -o -t -v snb-parse command line option --code --defect --path --verbose -d -p -v snb-plot command line option --code --colorbar --defect --format --max_energy --metric --min_energy --no-title --path --style-file --units --verbose -cb -d -f -m -max -min -nt -p -s -u -v snb-regenerate command line option --code --filename --metastable --min_energy --path --verbose -f -meta -min -p -v snb-run command line option --job-name-option --job-script --submit-command --verbose -j -n -s -v

W

write_groundstate_structure() (in module shakenbreak.energy_lowering_distortions)

write_retest_inputs() (in module shakenbreak.energy_lowering_distortions)