Index

Symbols

--compress sqsgen-export command line option sqsgen-run-iteration command line option --dump sqsgen-run-iteration command line option --dump-format sqsgen-run-iteration command line option --dump-include sqsgen-run-iteration command line option --dump-params sqsgen-run-iteration command line option --export sqsgen-run-iteration command line option --format sqsgen-export command line option sqsgen-run-iteration command line option --inplace sqsgen-params-show command line option --input-format sqsgen-compute-estimated-time command line option sqsgen-compute-rank command line option sqsgen-compute-shell-distances command line option sqsgen-compute-total-permutations command line option sqsgen-export command line option sqsgen-params-check command line option sqsgen-params-show command line option sqsgen-run-iteration command line option --log-level sqsgen-run-iteration command line option --minimal sqsgen-run-iteration command line option --no-dump sqsgen-run-iteration command line option --no-minimal sqsgen-run-iteration command line option --no-similar sqsgen-run-iteration command line option --output sqsgen-export command line option sqsgen-run-iteration command line option --output-format sqsgen-analyse command line option sqsgen-params-show command line option --param sqsgen-params-show command line option --reader sqsgen-analyse command line option --settings sqsgen-analyse command line option --similar sqsgen-run-iteration command line option --verbose sqsgen-compute-estimated-time command line option --version sqsgen command line option

--writer sqsgen-export command line option sqsgen-run-iteration command line option -c sqsgen-export command line option sqsgen-run-iteration command line option -d sqsgen-run-iteration command line option -df sqsgen-run-iteration command line option -di sqsgen-run-iteration command line option -dp sqsgen-run-iteration command line option -e sqsgen-run-iteration command line option -f sqsgen-export command line option sqsgen-run-iteration command line option -if sqsgen-compute-estimated-time command line option sqsgen-compute-rank command line option sqsgen-compute-shell-distances command line option sqsgen-compute-total-permutations command line option sqsgen-export command line option sqsgen-params-check command line option sqsgen-params-show command line option sqsgen-run-iteration command line option -m sqsgen-run-iteration command line option -nd sqsgen-run-iteration command line option -nm sqsgen-run-iteration command line option -ns sqsgen-run-iteration command line option -o sqsgen-export command line option sqsgen-run-iteration command line option -of sqsgen-analyse command line option sqsgen-params-show command line option -p sqsgen-params-show command line option -r sqsgen-analyse command line option -s sqsgen-analyse command line option sqsgen-run-iteration command line option -v sqsgen-compute-estimated-time command line option -w sqsgen-export command line option sqsgen-run-iteration command line option

D

distance_matrix (sqsgenerator.public.Structure property)

distance_vecs (sqsgenerator.public.Structure property)

E

expand_sqs_results() (in module sqsgenerator.public)

export_structures() (in module sqsgenerator.public) extract_structures() (in module sqsgenerator.public)

F

FILENAME sqsgen-compute-estimated-time command line option sqsgen-compute-rank command line option sqsgen-compute-shell-distances command line option sqsgen-compute-total-permutations command line option sqsgen-export command line option sqsgen-params-check command line option sqsgen-params-show command line option sqsgen-run-iteration command line option

frac_coords (sqsgenerator.public.Structure property) from_ase_atoms() (in module sqsgenerator.public) from_pymatgen_structure() (in module sqsgenerator.public)

I

INPUT_FILES sqsgen-analyse command line option

IterationMode (class in sqsgenerator.public)

M

make_rank() (in module sqsgenerator.public)

make_result_document() (in module sqsgenerator.public) make_supercell() (in module sqsgenerator.public)

N

num_atoms (sqsgenerator.public.Structure property)

num_unique_species (sqsgenerator.public.Structure property) numbers (sqsgenerator.public.Structure property)

P

pair_sqs_iteration() (in module sqsgenerator.public)

process_settings() (in module sqsgenerator.public)

R

random (sqsgenerator.public.IterationMode attribute)

rank_structure() (in module sqsgenerator.public) read_settings_file() (in module sqsgenerator.public)

S

slice_with_species() (sqsgenerator.public.Structure method) sorted() (sqsgenerator.public.Structure method) sqs_analyse() (in module sqsgenerator.public) sqs_optimize() (in module sqsgenerator.public) sqsgen command line option --version sqsgen-analyse command line option --output-format --reader --settings -of -r -s INPUT_FILES sqsgen-compute-estimated-time command line option --input-format --verbose -if -v FILENAME sqsgen-compute-rank command line option --input-format -if FILENAME sqsgen-compute-shell-distances command line option --input-format -if FILENAME sqsgen-compute-total-permutations command line option --input-format -if FILENAME sqsgen-export command line option --compress --format --input-format --output --writer -c -f -if -o -w FILENAME sqsgen-params-check command line option --input-format -if FILENAME

sqsgen-params-show command line option --inplace --input-format --output-format --param -if -of -p FILENAME sqsgen-run-iteration command line option --compress --dump --dump-format --dump-include --dump-params --export --format --input-format --log-level --minimal --no-dump --no-minimal --no-similar --output --similar --writer -c -d -df -di -dp -e -f -if -m -nd -nm -ns -o -s -w FILENAME SQSResult (class in sqsgenerator.public) Structure (class in sqsgenerator.public) Structure.__init__() (in module sqsgenerator.public.Structure) symbols (sqsgenerator.public.Structure property) systematic (sqsgenerator.public.IterationMode attribute)

T

to_ase_atoms() (in module sqsgenerator.public) to_dict() (sqsgenerator.public.Structure method)

to_pymatgen_structure() (in module sqsgenerator.public) total_permutations() (in module sqsgenerator.public)

U

unique_species (sqsgenerator.public.Structure property)

W

with_species() (sqsgenerator.public.Structure method)