Index

A

aiidalab_dlpoly.common.navigation module aiidalab_dlpoly.common.node_viewers module aiidalab_dlpoly.common.structure_uploader module aiidalab_dlpoly.main module aiidalab_dlpoly.models.process module aiidalab_dlpoly.models.resources module aiidalab_dlpoly.models.results module aiidalab_dlpoly.models.structure module

aiidalab_dlpoly.models.workflow module aiidalab_dlpoly.process module aiidalab_dlpoly.utils module aiidalab_dlpoly.wizards.main_app module aiidalab_dlpoly.wizards.resources module aiidalab_dlpoly.wizards.results module aiidalab_dlpoly.wizards.structure module aiidalab_dlpoly.wizards.workflow module available_ensemble_methods (aiidalab_dlpoly.models.workflow.WorkflowInputModel property)

B

block_results (aiidalab_dlpoly.process.MainAppModel attribute)

blocked (aiidalab_dlpoly.models.results.ResultsModel attribute)

C

ComputationalResourcesModel (class in aiidalab_dlpoly.models.resources) ComputationalResourcesWizardStep (class in aiidalab_dlpoly.wizards.resources) CONTROL_FIELDS (aiidalab_dlpoly.wizards.workflow.WorkflowWizardStep attribute)

control_parameters (aiidalab_dlpoly.models.workflow.WorkflowInputModel property) CONTROL_UNITS (aiidalab_dlpoly.models.workflow.WorkflowInputModel attribute) CustomAiidaNodeViewWidget (class in aiidalab_dlpoly.common.node_viewers)

D

default_guide (aiidalab_dlpoly.models.resources.ComputationalResourcesModel attribute) disable() (aiidalab_dlpoly.common.structure_uploader.StructureSelectionWidget method)

DLPOLYProcess (class in aiidalab_dlpoly.process) DPD_ORDERS (aiidalab_dlpoly.models.workflow.WorkflowInputModel attribute)

E

ENSEMBLE_METHODS (aiidalab_dlpoly.models.workflow.WorkflowInputModel attribute)

ENSEMBLES (aiidalab_dlpoly.models.workflow.WorkflowInputModel attribute)

H

has_control_file (aiidalab_dlpoly.models.workflow.WorkflowInputModel property) has_file (aiidalab_dlpoly.models.structure.StructureInputModel property) has_force_field (aiidalab_dlpoly.models.workflow.WorkflowInputModel property)

has_process (aiidalab_dlpoly.models.process.ProcessModel property) has_structure (aiidalab_dlpoly.models.structure.StructureInputModel property) has_valid_ensemble (aiidalab_dlpoly.models.workflow.WorkflowInputModel property)

I

inputs (aiidalab_dlpoly.models.process.ProcessModel property)

is_periodic (aiidalab_dlpoly.models.structure.StructureInputModel property) is_valid (aiidalab_dlpoly.models.workflow.WorkflowInputModel property)

M

MainApp (class in aiidalab_dlpoly.main) MainAppModel (class in aiidalab_dlpoly.process) MainAppView (class in aiidalab_dlpoly.main) MainAppWizardWidget (class in aiidalab_dlpoly.wizards.main_app) module aiidalab_dlpoly.common.navigation aiidalab_dlpoly.common.node_viewers aiidalab_dlpoly.common.structure_uploader aiidalab_dlpoly.main aiidalab_dlpoly.models.process aiidalab_dlpoly.models.resources aiidalab_dlpoly.models.results aiidalab_dlpoly.models.structure aiidalab_dlpoly.models.workflow aiidalab_dlpoly.process aiidalab_dlpoly.utils aiidalab_dlpoly.wizards.main_app aiidalab_dlpoly.wizards.resources aiidalab_dlpoly.wizards.results aiidalab_dlpoly.wizards.structure aiidalab_dlpoly.wizards.workflow

O

on_step_change() (aiidalab_dlpoly.wizards.main_app.MainAppWizardWidget method)

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

P

process (aiidalab_dlpoly.models.process.ProcessModel property)

process_uuid (aiidalab_dlpoly.models.process.ProcessModel attribute) ProcessModel (class in aiidalab_dlpoly.models.process)

Q

QuickAccessButtons (class in aiidalab_dlpoly.common.navigation)

R

render() (aiidalab_dlpoly.wizards.resources.ComputationalResourcesWizardStep method) (aiidalab_dlpoly.wizards.results.ResultsWizardStep method) (aiidalab_dlpoly.wizards.structure.StructureWizardStep method) (aiidalab_dlpoly.wizards.workflow.WorkflowWizardStep method) requires_dpd_order (aiidalab_dlpoly.models.workflow.WorkflowInputModel property)

requires_ensemble_method (aiidalab_dlpoly.models.workflow.WorkflowInputModel property) requires_thermostat_coupling (aiidalab_dlpoly.models.workflow.WorkflowInputModel property) reset() (aiidalab_dlpoly.process.MainAppModel method) ResourceSetupBox (class in aiidalab_dlpoly.wizards.resources) ResultsModel (class in aiidalab_dlpoly.models.results) ResultsWizardStep (class in aiidalab_dlpoly.wizards.results)

S

steps (aiidalab_dlpoly.wizards.main_app.MainAppWizardWidget property) StructureInputModel (class in aiidalab_dlpoly.models.structure) StructureSelectionWidget (class in aiidalab_dlpoly.common.structure_uploader)

StructureWizardStep (class in aiidalab_dlpoly.wizards.structure) submit_process() (aiidalab_dlpoly.process.DLPOLYProcess method) submit_structure() (aiidalab_dlpoly.wizards.structure.StructureWizardStep method) submit_workflow() (aiidalab_dlpoly.wizards.workflow.WorkflowWizardStep method)

T

test_aiida_dlpoly_import() (in module aiidalab_dlpoly.utils)

U

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

V

validate() (aiidalab_dlpoly.models.resources.ComputationalResourcesModel method)

validate_model() (aiidalab_dlpoly.process.DLPOLYProcess class method)

W

WorkflowInputModel (class in aiidalab_dlpoly.models.workflow)

WorkflowWizardStep (class in aiidalab_dlpoly.wizards.workflow)