aiida_yambo.workflows.utils.helpers_workflow

Classes for calcs e wfls analysis.

Module Contents

Functions

conversion_wrapper(func)
collect_inputs(inputs, kpoints, ideal_iter)
create_space([starting_inputs, workflow_dict, ...])
update_space([starting_inputs, calc_dict, wfl_type, ...])
convergence_workflow_manager(parameters_space, ...)
build_story_global(calc_manager, quantities[, ...])
update_story_global(calc_manager, quantities, inputs, ...)
post_analysis_update(inputs, calc_manager, oversteps, ...)
prepare_for_ce([workflow_dict, keys, var_, var_full, ...])
analysis_and_decision(calc_dict, workflow_manager[, ...])
build_parallelism_instructions(instructions)

aiida_yambo.workflows.utils.helpers_workflow.conversion_wrapper(func)

aiida_yambo.workflows.utils.helpers_workflow.collect_inputs(inputs, kpoints, ideal_iter)

aiida_yambo.workflows.utils.helpers_workflow.create_space(starting_inputs={}, workflow_dict={}, calc_dict={}, wfl_type='heavy', hint=None)

aiida_yambo.workflows.utils.helpers_workflow.update_space(starting_inputs={}, calc_dict={}, wfl_type='heavy', hint=0, existing_inputs={}, convergence_algorithm='smart')

aiida_yambo.workflows.utils.helpers_workflow.convergence_workflow_manager(parameters_space, wfl_settings, inputs, kpoints)

aiida_yambo.workflows.utils.helpers_workflow.build_story_global(calc_manager, quantities, workflow_dict={}, success=False)

aiida_yambo.workflows.utils.helpers_workflow.update_story_global(calc_manager, quantities, inputs, workflow_dict, success=False)

aiida_yambo.workflows.utils.helpers_workflow.post_analysis_update(inputs, calc_manager, oversteps, none_encountered, workflow_dict={}, success=False)

aiida_yambo.workflows.utils.helpers_workflow.prepare_for_ce(workflow_dict={}, keys=['gap_GG'], var_=[], var_full=[], bug_newton1d=False, new_algorithm=False)

aiida_yambo.workflows.utils.helpers_workflow.analysis_and_decision(calc_dict, workflow_manager, parameter_space=[], hints={})

aiida_yambo.workflows.utils.helpers_workflow.build_parallelism_instructions(instructions)