Index

A

addgrid() (in module storq.vasp.validate) aggac() (in module storq.vasp.validate) algo() (in module storq.vasp.validate) amin() (in module storq.vasp.validate)

amix() (in module storq.vasp.validate) archive() (storq.vasp.helpers.Helpers method) ascii_atoms() (in module tools) atoms() (in module storq.vasp.validate)

B

backup() (storq.vasp.helpers.Helpers method)

bmix() (in module storq.vasp.validate)

C

cancel() (storq.vasp.resource_manager.ResourceManager method) compare_atoms() (in module tools)

copy_files() (in module storq.vasp.helpers) (storq.vasp.helpers.Helpers method)

D

dipol() (in module storq.vasp.validate)

E

eb_k() (in module storq.vasp.validate) ediff() (in module storq.vasp.validate)

ediffg() (in module storq.vasp.validate) encut() (in module storq.vasp.validate)

F

find_file() (in module tools)

find_runs() (in module tools)

G

get_ados() (storq.vasp.getters.Getters method) get_charge_density() (storq.vasp.getters.Getters method) get_charges() (storq.vasp.getters.Getters method) get_composition() (storq.vasp.getters.Getters method) get_core_levels() (storq.vasp.getters.Getters method) get_density_of_states() (storq.vasp.getters.Getters method) get_dipole_moment() (storq.vasp.getters.Getters method) get_dipole_vector() (storq.vasp.getters.Getters method) get_eigenvalues() (storq.vasp.getters.Getters method) get_elapsed_time() (storq.vasp.getters.Getters method) get_elastic_moduli() (storq.vasp.getters.Getters method) get_electron_density_center() (storq.vasp.getters.Getters method) get_elf() (storq.vasp.getters.Getters method) get_fermi_level() (storq.vasp.getters.Getters method) get_homo_lumo() (storq.vasp.getters.Getters method) get_ibz_k_points() (storq.vasp.getters.Getters method) get_job_info() (storq.vasp.resource_manager.ResourceManager method) get_k_point_weights() (storq.vasp.getters.Getters method)

get_linear_response_properties() (storq.vasp.getters.Getters method) get_local_potential() (storq.vasp.getters.Getters method) get_memory() (storq.vasp.getters.Getters method) get_ntasks() (storq.vasp.resource_manager.ResourceManager method) get_num_bands() (storq.vasp.getters.Getters method) get_num_ionic_steps() (storq.vasp.getters.Getters method) get_num_spins() (storq.vasp.getters.Getters method) get_num_valence() (storq.vasp.getters.Getters method) get_num_valence_potcar() (storq.vasp.getters.Getters method) get_occupation_numbers() (storq.vasp.getters.Getters method) get_orbital_occupations() (storq.vasp.getters.Getters method) get_potcars() (storq.vasp.getters.Getters method) get_program_info() (storq.vasp.getters.Getters method) get_volumetric_data() (storq.vasp.getters.Getters method) getstatusoutput() (in module tools) Getters (class in storq.vasp.getters) gga() (in module storq.vasp.validate) Grid (class in tools)

H

handler() (in module tools)

Helpers (class in storq.vasp.helpers)

I

ialgo() (in module storq.vasp.validate) ibrion() (in module storq.vasp.validate) icharg() (in module storq.vasp.validate) idipol() (in module storq.vasp.validate) images() (in module storq.vasp.validate) in_queue() (storq.vasp.resource_manager.ResourceManager method) Installation is_equal() (in module tools)

is_spin_polarized() (storq.vasp.charge_density.VaspChargeDensity method) isfloat() (in module storq.vasp.readers) isif() (in module storq.vasp.validate) ismear() (in module storq.vasp.validate) ispin() (in module storq.vasp.validate) istart() (in module storq.vasp.validate) isym() (in module storq.vasp.validate) ivdw() (in module storq.vasp.validate)

K

keyword_alist() (in module storq.vasp.validate) keywords() (in module storq.vasp.validate) kgamma() (in module storq.vasp.validate)

kpar() (in module storq.vasp.validate) kpts() (in module storq.vasp.validate) kspacing() (in module storq.vasp.validate)

L

lcharg() (in module storq.vasp.validate) ldau() (in module storq.vasp.validate) ldau_luj() (in module storq.vasp.validate) ldauprint() (in module storq.vasp.validate) ldautype() (in module storq.vasp.validate) ldipol() (in module storq.vasp.validate) lmaxmix() (in module storq.vasp.validate)

lorbit() (in module storq.vasp.validate) lreal() (in module storq.vasp.validate) lsol() (in module storq.vasp.validate) luse_vdw() (in module storq.vasp.validate) lvhar() (in module storq.vasp.validate) lvtot() (in module storq.vasp.validate) lwave() (in module storq.vasp.validate)

M

magmom() (in module storq.vasp.validate) maxmix() (in module storq.vasp.validate) module storq storq.vasp.charge_density storq.vasp.getters storq.vasp.helpers storq.vasp.readers storq.vasp.relaxer storq.vasp.resource_manager storq.vasp.runner storq.vasp.validate storq.vasp.writers tools

N

nbands() (in module storq.vasp.validate) ncore() (in module storq.vasp.validate) nelm() (in module storq.vasp.validate) nelmdl() (in module storq.vasp.validate)

nelmin() (in module storq.vasp.validate) npar() (in module storq.vasp.validate) nsim() (in module storq.vasp.validate) nsw() (in module storq.vasp.validate) nupdown() (in module storq.vasp.validate)

O

Overview

P

potim() (in module storq.vasp.validate) pp() (in module storq.vasp.validate)

prec() (in module storq.vasp.validate) put() (tools.Grid method)

R

read() (storq.vasp.charge_density.VaspChargeDensity method) read_atoms() (storq.vasp.readers.Readers method) read_batchconf() (in module tools) read_configuration() (in module tools) read_convergence() (in module storq.vasp.readers) read_db() (in module tools) read_enmax() (in module storq.vasp.readers) read_enmin() (in module storq.vasp.readers) read_forces() (storq.vasp.readers.Readers method) read_incar() (storq.vasp.readers.Readers method) read_kpoints() (storq.vasp.readers.Readers method) read_num_ionic_steps() (in module storq.vasp.readers) read_outcar_validity() (in module storq.vasp.readers)

read_parameters() (storq.vasp.readers.Readers method) read_potcar() (storq.vasp.readers.Readers method) read_results() (storq.vasp.readers.Readers method) read_siteconf() (in module tools) read_zval() (in module storq.vasp.readers) Readers (class in storq.vasp.readers) relax() (storq.vasp.relaxer.Relaxer method) Relaxer (class in storq.vasp.relaxer) remove_files() (in module storq.vasp.helpers) (storq.vasp.helpers.Helpers method) ResourceManager (class in storq.vasp.resource_manager) Runner (class in storq.vasp.runner) rwigs() (in module storq.vasp.validate)

S

setups() (in module storq.vasp.validate) sigma() (in module storq.vasp.validate) spring() (in module storq.vasp.validate) storq module storq.vasp.charge_density module storq.vasp.getters module storq.vasp.helpers module storq.vasp.readers module

storq.vasp.relaxer module storq.vasp.resource_manager module storq.vasp.runner module storq.vasp.validate module storq.vasp.writers module submit() (storq.vasp.resource_manager.ResourceManager method) suggest_encut() (storq.vasp.helpers.Helpers method) suggest_num_bands() (storq.vasp.helpers.Helpers method) symprec() (in module storq.vasp.validate)

T

tail() (in module tools) timed_find_file() (in module tools) timeit() (in module tools)

tools module Tutorials

U

uniquify() (in module tools)

V

VaspChargeDensity (class in storq.vasp.charge_density)

W

write() (storq.vasp.charge_density.VaspChargeDensity method) write_configuration() (in module tools) write_incar() (storq.vasp.writers.Writers method) write_input() (storq.vasp.writers.Writers method)

write_kpoints() (storq.vasp.writers.Writers method) write_persistence_db() (storq.vasp.writers.Writers method) write_poscar() (storq.vasp.writers.Writers method) write_potcar() (storq.vasp.writers.Writers method) Writers (class in storq.vasp.writers)

X

xc() (in module storq.vasp.validate)