Index

A

aiidalab_alc module aiidalab_alc.main module aiidalab_alc.resources module

aiidalab_alc.structure module aiidalab_alc.utils module aiidalab_alc.workflow module

B

basis_quality (aiidalab_alc.workflow.ChemShellWorkflowModel attribute)

C

ChemShellOptionsWidget (class in aiidalab_alc.workflow) ChemShellWorkflowModel (class in aiidalab_alc.workflow)

code_label (aiidalab_alc.resources.ComputationalResourcesModel attribute) ComputationalResourcesModel (class in aiidalab_alc.resources) ComputationalResourcesWizardStep (class in aiidalab_alc.resources)

D

default_guide (aiidalab_alc.resources.ComputationalResourcesModel attribute) (aiidalab_alc.workflow.ChemShellWorkflowModel attribute)

disable() (aiidalab_alc.workflow.ChemShellOptionsWidget method)

F

force_field (aiidalab_alc.workflow.ChemShellWorkflowModel attribute)

G

get_app_dir() (in module aiidalab_alc.utils)

get_chem_shell_params() (in module aiidalab_alc.utils) get_py_app_dir() (in module aiidalab_alc.utils)

H

has_file (aiidalab_alc.structure.StructureStepModel property)

has_structure (aiidalab_alc.structure.StructureStepModel property)

I

is_periodic (aiidalab_alc.structure.StructureStepModel property)

M

MainApp (class in aiidalab_alc.main) MainAppView (class in aiidalab_alc.main) MethodWizardStep (class in aiidalab_alc.workflow) mm_theory (aiidalab_alc.workflow.ChemShellWorkflowModel attribute) module aiidalab_alc aiidalab_alc.main aiidalab_alc.resources aiidalab_alc.structure aiidalab_alc.utils aiidalab_alc.workflow

N

ncpus (aiidalab_alc.resources.ComputationalResourcesModel attribute)

O

on_step_change() (aiidalab_alc.main.WizardWidget method)

open_link_in_new_tab() (in module aiidalab_alc.utils)

P

process_description (aiidalab_alc.resources.ComputationalResourcesModel attribute)

process_label (aiidalab_alc.resources.ComputationalResourcesModel attribute)

Q

qm_region (aiidalab_alc.workflow.ChemShellWorkflowModel attribute)

qm_theory (aiidalab_alc.workflow.ChemShellWorkflowModel attribute)

R

render() (aiidalab_alc.resources.ComputationalResourcesWizardStep method) (aiidalab_alc.structure.StructureWizardStep method) (aiidalab_alc.workflow.ChemShellOptionsWidget method) (aiidalab_alc.workflow.MethodWizardStep method)

ResourceSetupBox (class in aiidalab_alc.resources)

S

steps (aiidalab_alc.main.WizardWidget property) structure (aiidalab_alc.structure.StructureStepModel attribute) structure_file (aiidalab_alc.structure.StructureStepModel attribute) StructureStepModel (class in aiidalab_alc.structure)

StructureWizardStep (class in aiidalab_alc.structure) submit_structure() (aiidalab_alc.structure.StructureWizardStep method) submitted (aiidalab_alc.resources.ComputationalResourcesModel attribute) (aiidalab_alc.structure.StructureStepModel attribute) (aiidalab_alc.workflow.ChemShellWorkflowModel attribute)

T

test_aiida_chemsh_import() (in module aiidalab_alc.utils)

U

update_codes() (aiidalab_alc.resources.ResourceSetupBox method)

use_mm (aiidalab_alc.workflow.ChemShellWorkflowModel attribute)

V

validate() (aiidalab_alc.resources.ComputationalResourcesModel method)

W

WizardWidget (class in aiidalab_alc.main)