Index

Symbols

--all aiida-wannier90-workflows-list command line option --exit-status aiida-wannier90-workflows-list command line option --failed aiida-wannier90-workflows-list command line option --fast aiida-wannier90-workflows-node-cleanworkdir command line option --formatted aiida-wannier90-workflows-estimate-group command line option aiida-wannier90-workflows-estimate-structure command line option --group aiida-wannier90-workflows-list command line option --hdf-file aiida-wannier90-workflows-estimate-group command line option --limit aiida-wannier90-workflows-list command line option --link-label aiida-wannier90-workflows-node-gotocomputer command line option aiida-wannier90-workflows-node-inputcat command line option aiida-wannier90-workflows-node-outputcat command line option --match-by-formula aiida-wannier90-workflows-plot-bandsdist command line option --only-unk aiida-wannier90-workflows-node-cleanworkdir command line option --order-by aiida-wannier90-workflows-list command line option --order-direction aiida-wannier90-workflows-list command line option --past-days aiida-wannier90-workflows-list command line option --path aiida-wannier90-workflows-node-saveinput command line option --paused aiida-wannier90-workflows-list command line option --process-label aiida-wannier90-workflows-list command line option --process-state aiida-wannier90-workflows-list command line option --project aiida-wannier90-workflows-list command line option --raw aiida-wannier90-workflows-list command line option aiida-wannier90-workflows-node-cleanworkdir command line option --save aiida-wannier90-workflows-plot-bands command line option aiida-wannier90-workflows-plot-bandsdist command line option aiida-wannier90-workflows-plot-checkerboard command line option aiida-wannier90-workflows-plot-scdm command line option --save_format aiida-wannier90-workflows-plot-bands command line option --savedir aiida-wannier90-workflows-plot-exportbands command line option --show-remote aiida-wannier90-workflows-node-inputcat command line option --show-scheduler aiida-wannier90-workflows-node-inputcat command line option aiida-wannier90-workflows-node-outputcat command line option

--show-statistics aiida-wannier90-workflows-list command line option --unformatted aiida-wannier90-workflows-estimate-group command line option aiida-wannier90-workflows-estimate-structure command line option -a aiida-wannier90-workflows-list command line option -D aiida-wannier90-workflows-list command line option -E aiida-wannier90-workflows-list command line option -f aiida-wannier90-workflows-estimate-group command line option aiida-wannier90-workflows-estimate-structure command line option aiida-wannier90-workflows-node-cleanworkdir command line option aiida-wannier90-workflows-plot-bands command line option -G aiida-wannier90-workflows-list command line option -h aiida-wannier90-workflows-estimate-group command line option -L aiida-wannier90-workflows-list command line option -l aiida-wannier90-workflows-list command line option aiida-wannier90-workflows-node-gotocomputer command line option aiida-wannier90-workflows-node-inputcat command line option aiida-wannier90-workflows-node-outputcat command line option -m aiida-wannier90-workflows-plot-bandsdist command line option -O aiida-wannier90-workflows-list command line option -P aiida-wannier90-workflows-list command line option -p aiida-wannier90-workflows-list command line option aiida-wannier90-workflows-node-saveinput command line option -r aiida-wannier90-workflows-list command line option aiida-wannier90-workflows-node-cleanworkdir command line option aiida-wannier90-workflows-node-inputcat command line option -S aiida-wannier90-workflows-list command line option -s aiida-wannier90-workflows-list command line option aiida-wannier90-workflows-node-inputcat command line option aiida-wannier90-workflows-node-outputcat command line option aiida-wannier90-workflows-plot-bands command line option aiida-wannier90-workflows-plot-bandsdist command line option aiida-wannier90-workflows-plot-checkerboard command line option aiida-wannier90-workflows-plot-exportbands command line option aiida-wannier90-workflows-plot-scdm command line option -unk aiida-wannier90-workflows-node-cleanworkdir command line option -X aiida-wannier90-workflows-list command line option

A

aiida-wannier90-workflows-estimate-group command line option --formatted --hdf-file --unformatted -f -h GROUP aiida-wannier90-workflows-estimate-plot command line option HDF_FILE aiida-wannier90-workflows-estimate-structure command line option --formatted --unformatted -f DATA aiida-wannier90-workflows-group-movefailed command line option DEST_GROUP SRC_GROUP aiida-wannier90-workflows-list command line option --all --exit-status --failed --group --limit --order-by --order-direction --past-days --paused --process-label --process-state --project --raw --show-statistics -a -D -E -G -L -l -O -P -p -r -s -S -X aiida-wannier90-workflows-node-cleanworkdir command line option --fast --only-unk --raw -f -r -unk WORKFLOWS aiida-wannier90-workflows-node-gotocomputer command line option --link-label -l NODE aiida-wannier90-workflows-node-inputcat command line option --link-label --show-remote --show-scheduler -l -r -s NODE

aiida-wannier90-workflows-node-outputcat command line option --link-label --show-scheduler -l -s NODE aiida-wannier90-workflows-node-saveinput command line option --path -p WORKFLOW aiida-wannier90-workflows-node-show command line option NODES aiida-wannier90-workflows-plot-bands command line option --save --save_format -f -s PW WANNIER aiida-wannier90-workflows-plot-bandsdist command line option --match-by-formula --save -m -s PW WANNIER aiida-wannier90-workflows-plot-checkerboard command line option --save -s WORKCHAIN aiida-wannier90-workflows-plot-exportbands command line option --savedir -s PW WANNIER aiida-wannier90-workflows-plot-scdm command line option --save -s WORKCHAIN aiida-wannier90-workflows-statistics-optimize command line option GROUP aiida_wannier90_workflows.utils module aiida_wannier90_workflows.utils.bands module aiida_wannier90_workflows.utils.kpoints module aiida_wannier90_workflows.utils.parser module aiida_wannier90_workflows.utils.pseudo module aiida_wannier90_workflows.utils.scdm module aiida_wannier90_workflows.utils.workflows module

C

cartesian_product() (in module aiida_wannier90_workflows.utils.kpoints)

create_kpoints_from_distance() (in module aiida_wannier90_workflows.utils.kpoints) create_kpoints_from_mesh() (in module aiida_wannier90_workflows.utils.kpoints)

D

DATA aiida-wannier90-workflows-estimate-structure command line option

DEST_GROUP aiida-wannier90-workflows-group-movefailed command line option

E

erfc_scdm() (in module aiida_wannier90_workflows.utils.scdm)

F

fit_scdm_mu_sigma() (in module aiida_wannier90_workflows.utils.scdm)

fit_scdm_mu_sigma_raw() (in module aiida_wannier90_workflows.utils.scdm)

G

get_energy_of_projectability() (in module aiida_wannier90_workflows.utils.scdm) get_explicit_kpoints() (in module aiida_wannier90_workflows.utils.kpoints) get_explicit_kpoints_from_distance() (in module aiida_wannier90_workflows.utils.kpoints) get_explicit_kpoints_from_mesh() (in module aiida_wannier90_workflows.utils.kpoints) get_homo_lumo() (in module aiida_wannier90_workflows.utils.bands) get_kpoints_from_bands() (in module aiida_wannier90_workflows.utils.kpoints) get_last_calcjob() (in module aiida_wannier90_workflows.utils.workflows) get_mesh_from_kpoints() (in module aiida_wannier90_workflows.utils.kpoints) get_number_of_electrons() (in module aiida_wannier90_workflows.utils.pseudo)

get_number_of_projections() (in module aiida_wannier90_workflows.utils.pseudo) get_path_from_kpoints() (in module aiida_wannier90_workflows.utils.kpoints) get_projections() (in module aiida_wannier90_workflows.utils.pseudo) get_pseudo_and_cutoff() (in module aiida_wannier90_workflows.utils.pseudo) get_pseudo_orbitals() (in module aiida_wannier90_workflows.utils.pseudo) get_semicore_list() (in module aiida_wannier90_workflows.utils.pseudo) get_wannier_number_of_bands() (in module aiida_wannier90_workflows.utils.pseudo) GROUP aiida-wannier90-workflows-estimate-group command line option aiida-wannier90-workflows-statistics-optimize command line option

H

HDF_FILE aiida-wannier90-workflows-estimate-plot command line option

M

module aiida_wannier90_workflows.utils aiida_wannier90_workflows.utils.bands aiida_wannier90_workflows.utils.kpoints aiida_wannier90_workflows.utils.parser aiida_wannier90_workflows.utils.pseudo aiida_wannier90_workflows.utils.scdm aiida_wannier90_workflows.utils.workflows

N

NODE aiida-wannier90-workflows-node-gotocomputer command line option aiida-wannier90-workflows-node-inputcat command line option aiida-wannier90-workflows-node-outputcat command line option

NODES aiida-wannier90-workflows-node-show command line option

O

OpengridBaseWorkChain (class in aiida_wannier90_workflows.workflows.base.opengrid)

P

ProjwfcBaseWorkChain (class in aiida_wannier90_workflows.workflows.base.projwfc) PW aiida-wannier90-workflows-plot-bands command line option aiida-wannier90-workflows-plot-bandsdist command line option aiida-wannier90-workflows-plot-exportbands command line option

Pw2wannier90BaseWorkChain (class in aiida_wannier90_workflows.workflows.base.pw2wannier90)

R

remove_exclude_bands() (in module aiida_wannier90_workflows.utils.bands)

S

SRC_GROUP aiida-wannier90-workflows-group-movefailed command line option

W

WANNIER aiida-wannier90-workflows-plot-bands command line option aiida-wannier90-workflows-plot-bandsdist command line option aiida-wannier90-workflows-plot-exportbands command line option Wannier90BandsWorkChain (class in aiida_wannier90_workflows.workflows.bands) Wannier90BaseWorkChain (class in aiida_wannier90_workflows.workflows.base.wannier90) Wannier90OpengridWorkChain (class in aiida_wannier90_workflows.workflows.opengrid) Wannier90OptimizeWorkChain (class in aiida_wannier90_workflows.workflows.optimize)

Wannier90WorkChain (class in aiida_wannier90_workflows.workflows.wannier90) WORKCHAIN aiida-wannier90-workflows-plot-checkerboard command line option aiida-wannier90-workflows-plot-scdm command line option WORKFLOW aiida-wannier90-workflows-node-saveinput command line option WORKFLOWS aiida-wannier90-workflows-node-cleanworkdir command line option