Index

A

aiidalab_chemshell module aiidalab_chemshell.common module aiidalab_chemshell.common.chemshell module aiidalab_chemshell.common.navigation module aiidalab_chemshell.common.node_viewers module aiidalab_chemshell.common.structure_uploader module aiidalab_chemshell.common.utils module aiidalab_chemshell.containers module aiidalab_chemshell.history module aiidalab_chemshell.main module aiidalab_chemshell.models module aiidalab_chemshell.models.process module aiidalab_chemshell.models.resources module aiidalab_chemshell.models.results module aiidalab_chemshell.models.structure module aiidalab_chemshell.models.workflow module

aiidalab_chemshell.process module aiidalab_chemshell.resources module aiidalab_chemshell.utils module aiidalab_chemshell.wizards module aiidalab_chemshell.wizards.main_app module aiidalab_chemshell.wizards.resources module aiidalab_chemshell.wizards.results module aiidalab_chemshell.wizards.structure module aiidalab_chemshell.wizards.workflows module aiidalab_chemshell.wizards.workflows.geometry_optimisation module aiidalab_chemshell.wizards.workflows.isolated_atoms module aiidalab_chemshell.wizards.workflows.main_view module aiidalab_chemshell.wizards.workflows.neb module aiidalab_chemshell.wizards.workflows.single_point module App (class in aiidalab_chemshell.main) AppView (class in aiidalab_chemshell.main) ATOMIC_ENERGIES (aiidalab_chemshell.common.chemshell.WorkflowOptions attribute)

B

BALANCED (aiidalab_chemshell.common.chemshell.BasisSetOptions attribute) BaseAppModel (class in aiidalab_chemshell.process) BaseWizardWidget (class in aiidalab_chemshell.wizards.main_app) basis_quality (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) basis_set (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) BasisSetOptions (class in aiidalab_chemshell.common.chemshell) BatchApp (class in aiidalab_chemshell.main)

BatchAppModel (class in aiidalab_chemshell.process) BatchWizardWidget (class in aiidalab_chemshell.wizards.main_app) BatchWorkflowWizardStep (class in aiidalab_chemshell.wizards.workflows) (class in aiidalab_chemshell.wizards.workflows.main_view) block_results (aiidalab_chemshell.process.BaseAppModel attribute) blocked (aiidalab_chemshell.models.results.ResultsModel attribute) build_image() (in module aiidalab_chemshell.containers) build_sif() (in module aiidalab_chemshell.containers)

C

check_apptainer() (in module aiidalab_chemshell.containers) check_docker() (in module aiidalab_chemshell.containers) chemshell_code_exists() (in module aiidalab_chemshell.containers) ChemShellContainerSetupWidget (class in aiidalab_chemshell.resources) ChemShellOptionsWidget (class in aiidalab_chemshell.wizards.workflows.geometry_optimisation) ChemShellProcess (class in aiidalab_chemshell.process)

ChemShellWorkflowModel (class in aiidalab_chemshell.models.workflow) code_label (aiidalab_chemshell.models.resources.ComputationalResourcesModel attribute) CodeSetupWidget (class in aiidalab_chemshell.resources) ComputationalResourcesModel (class in aiidalab_chemshell.models.resources) ComputationalResourcesWizardStep (class in aiidalab_chemshell.wizards.resources) create_chemshell_code() (in module aiidalab_chemshell.containers) CustomAiidaNodeViewWidget (class in aiidalab_chemshell.common.node_viewers)

D

default_guide (aiidalab_chemshell.models.resources.ComputationalResourcesModel attribute) (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) DerivativeOptions (class in aiidalab_chemshell.wizards.workflows.single_point) detect_engine() (in module aiidalab_chemshell.containers) disable() (aiidalab_chemshell.common.structure_uploader.StructureSelectionWidget method) (aiidalab_chemshell.wizards.workflows.geometry_optimisation.ChemShellOptionsWidget method) (aiidalab_chemshell.wizards.workflows.isolated_atoms.IsolatedAtomEnergyWidget method) (aiidalab_chemshell.wizards.workflows.neb.NEBOptionsWidget method) (aiidalab_chemshell.wizards.workflows.single_point.DerivativeOptions method) (aiidalab_chemshell.wizards.workflows.single_point.SinglePointCalcWidget method)

disabled (aiidalab_chemshell.wizards.workflows.single_point.DerivativeOptions attribute) docker_image_exists() (in module aiidalab_chemshell.containers)

E

ensure_use_double_quotes() (in module aiidalab_chemshell.containers)

F

FAST (aiidalab_chemshell.common.chemshell.BasisSetOptions attribute)

force_field (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) functional (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute)

G

GEOMETRY (aiidalab_chemshell.common.chemshell.WorkflowOptions attribute) get_app_dir() (in module aiidalab_chemshell.utils) get_chem_shell_params() (in module aiidalab_chemshell.utils)

get_localhost_computer() (in module aiidalab_chemshell.containers) get_py_app_dir() (in module aiidalab_chemshell.utils) gradients (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute)

H

has_file (aiidalab_chemshell.models.structure.StructureInputModel property) has_process (aiidalab_chemshell.models.process.ProcessModel property) has_structure (aiidalab_chemshell.models.structure.StructureInputModel property) has_trajectory (aiidalab_chemshell.models.structure.StructureInputModel property)

hessian (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) HistoryApp (class in aiidalab_chemshell.history) HistoryAppView (class in aiidalab_chemshell.history) HistoryModel (class in aiidalab_chemshell.history)

I

image_exists() (in module aiidalab_chemshell.containers) inputs (aiidalab_chemshell.models.process.ProcessModel property)

is_periodic (aiidalab_chemshell.models.structure.StructureInputModel property) IsolatedAtomEnergyWidget (class in aiidalab_chemshell.wizards.workflows.isolated_atoms)

L

label (aiidalab_chemshell.common.chemshell.BasisSetOptions property) (aiidalab_chemshell.common.chemshell.WorkflowOptions property)

LoadingWidget (class in aiidalab_chemshell.common.utils)

M

MainApp (class in aiidalab_chemshell.main) MainAppModel (class in aiidalab_chemshell.process) MainWizardWidget (class in aiidalab_chemshell.wizards.main_app) mm_theory (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) module aiidalab_chemshell aiidalab_chemshell.common aiidalab_chemshell.common.chemshell aiidalab_chemshell.common.navigation aiidalab_chemshell.common.node_viewers aiidalab_chemshell.common.structure_uploader aiidalab_chemshell.common.utils aiidalab_chemshell.containers aiidalab_chemshell.history aiidalab_chemshell.main aiidalab_chemshell.models aiidalab_chemshell.models.process aiidalab_chemshell.models.resources aiidalab_chemshell.models.results aiidalab_chemshell.models.structure aiidalab_chemshell.models.workflow aiidalab_chemshell.process aiidalab_chemshell.resources aiidalab_chemshell.utils aiidalab_chemshell.wizards aiidalab_chemshell.wizards.main_app aiidalab_chemshell.wizards.resources aiidalab_chemshell.wizards.results aiidalab_chemshell.wizards.structure aiidalab_chemshell.wizards.workflows aiidalab_chemshell.wizards.workflows.geometry_optimisation aiidalab_chemshell.wizards.workflows.isolated_atoms aiidalab_chemshell.wizards.workflows.main_view aiidalab_chemshell.wizards.workflows.neb aiidalab_chemshell.wizards.workflows.single_point

N

ncpus (aiidalab_chemshell.models.resources.ComputationalResourcesModel attribute) NEB (aiidalab_chemshell.common.chemshell.WorkflowOptions attribute)

NEBOptionsWidget (class in aiidalab_chemshell.wizards.workflows.neb) node (aiidalab_chemshell.common.node_viewers.CustomAiidaNodeViewWidget attribute)

O

on_step_change() (aiidalab_chemshell.wizards.main_app.BaseWizardWidget method)

open_link_in_new_tab() (in module aiidalab_chemshell.utils) outputs (aiidalab_chemshell.models.process.ProcessModel property)

P

process (aiidalab_chemshell.models.process.ProcessModel property) process_description (aiidalab_chemshell.models.resources.ComputationalResourcesModel attribute) process_label (aiidalab_chemshell.models.resources.ComputationalResourcesModel attribute)

process_uuid (aiidalab_chemshell.models.process.ProcessModel attribute) ProcessModel (class in aiidalab_chemshell.models.process) pull_docker_image() (in module aiidalab_chemshell.containers)

Q

qm_region (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) qm_theory (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute)

QUALITY (aiidalab_chemshell.common.chemshell.BasisSetOptions attribute) QuickAccessButtons (class in aiidalab_chemshell.common.navigation)

R

render() (aiidalab_chemshell.wizards.resources.ComputationalResourcesWizardStep method) (aiidalab_chemshell.wizards.results.ResultsWizardStep method) (aiidalab_chemshell.wizards.structure.StructureWizardStep method) (aiidalab_chemshell.wizards.workflows.BatchWorkflowWizardStep method) (aiidalab_chemshell.wizards.workflows.geometry_optimisation.ChemShellOptionsWidget method) (aiidalab_chemshell.wizards.workflows.isolated_atoms.IsolatedAtomEnergyWidget method) (aiidalab_chemshell.wizards.workflows.main_view.BatchWorkflowWizardStep method) (aiidalab_chemshell.wizards.workflows.main_view.WorkflowWizardStep method) (aiidalab_chemshell.wizards.workflows.neb.NEBOptionsWidget method) (aiidalab_chemshell.wizards.workflows.single_point.SinglePointCalcWidget method) (aiidalab_chemshell.wizards.workflows.WorkflowWizardStep method)

reset() (aiidalab_chemshell.process.BaseAppModel method) ResourceSetupBox (class in aiidalab_chemshell.wizards.resources) ResultsModel (class in aiidalab_chemshell.models.results) ResultsWizardStep (class in aiidalab_chemshell.wizards.results)

S

sif_exists() (in module aiidalab_chemshell.containers) sif_path() (in module aiidalab_chemshell.containers) SINGLE_POINT (aiidalab_chemshell.common.chemshell.WorkflowOptions attribute) SinglePointCalcWidget (class in aiidalab_chemshell.wizards.workflows.single_point) steps (aiidalab_chemshell.wizards.main_app.BaseWizardWidget property) structure (aiidalab_chemshell.models.structure.StructureInputModel attribute) structure_2 (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) structure_data (aiidalab_chemshell.common.structure_uploader.StructureSelectionWidget attribute) structure_file (aiidalab_chemshell.common.structure_uploader.StructureSelectionWidget attribute) (aiidalab_chemshell.models.structure.StructureInputModel attribute)

StructureInputModel (class in aiidalab_chemshell.models.structure) StructureSelectionWidget (class in aiidalab_chemshell.common.structure_uploader) StructureWizardStep (class in aiidalab_chemshell.wizards.structure) submit_process() (aiidalab_chemshell.process.ChemShellProcess method) submit_structure() (aiidalab_chemshell.wizards.structure.StructureWizardStep method) submitted (aiidalab_chemshell.models.resources.ComputationalResourcesModel attribute) (aiidalab_chemshell.models.structure.StructureInputModel attribute) (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute)

T

tab_label (aiidalab_chemshell.common.chemshell.WorkflowOptions property) test_aiida_chemsh_import() (in module aiidalab_chemshell.utils)

trajectory (aiidalab_chemshell.models.structure.StructureInputModel attribute) trajectory_data (aiidalab_chemshell.common.structure_uploader.StructureSelectionWidget attribute)

U

update_codes() (aiidalab_chemshell.wizards.resources.ResourceSetupBox method)

use_dft (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) use_mm (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute)

V

validate() (aiidalab_chemshell.models.resources.ComputationalResourcesModel method) validate_model() (aiidalab_chemshell.process.ChemShellProcess class method)

vibrational_analysis (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) VibrationalModesViewWidget (class in aiidalab_chemshell.common.node_viewers)

W

workflow (aiidalab_chemshell.models.workflow.ChemShellWorkflowModel attribute) WorkflowOptions (class in aiidalab_chemshell.common.chemshell)

WorkflowWizardStep (class in aiidalab_chemshell.wizards.workflows) (class in aiidalab_chemshell.wizards.workflows.main_view)